From d16358c45c26f20d4fd7acfbfc7df3a4a4243ef9 Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Thu, 21 Nov 2024 16:32:07 -0700 Subject: [PATCH 01/18] sourcing output code from master to this branch --- src/pymatgen/io/jdftx/_output_utils.py | 404 ++++++ src/pymatgen/io/jdftx/jdftxoutfileslice.py | 1429 ++++++++++++++++++++ src/pymatgen/io/jdftx/jelstep.py | 627 +++++++++ src/pymatgen/io/jdftx/jminsettings.py | 103 ++ src/pymatgen/io/jdftx/joutstructure.py | 898 ++++++++++++ src/pymatgen/io/jdftx/joutstructures.py | 688 ++++++++++ src/pymatgen/io/jdftx/outputs.py | 1289 ++++++++++++++++++ tests/io/jdftx/conftest.py | 384 ++++++ tests/io/jdftx/test_jdftxoutfile.py | 73 + tests/io/jdftx/test_jdftxoutfileslice.py | 228 ++++ 10 files changed, 6123 insertions(+) create mode 100644 src/pymatgen/io/jdftx/_output_utils.py create mode 100644 src/pymatgen/io/jdftx/jdftxoutfileslice.py create mode 100644 src/pymatgen/io/jdftx/jelstep.py create mode 100644 src/pymatgen/io/jdftx/jminsettings.py create mode 100644 src/pymatgen/io/jdftx/joutstructure.py create mode 100644 src/pymatgen/io/jdftx/joutstructures.py create mode 100644 src/pymatgen/io/jdftx/outputs.py create mode 100644 tests/io/jdftx/conftest.py create mode 100644 tests/io/jdftx/test_jdftxoutfile.py create mode 100644 tests/io/jdftx/test_jdftxoutfileslice.py diff --git a/src/pymatgen/io/jdftx/_output_utils.py b/src/pymatgen/io/jdftx/_output_utils.py new file mode 100644 index 00000000000..5fab4e41851 --- /dev/null +++ b/src/pymatgen/io/jdftx/_output_utils.py @@ -0,0 +1,404 @@ +"""Module for JDFTx IO module output utils. + +Module for JDFTx IO module output utils. Functions kept in this module are here if they are +used by multiple submodules, or if they are anticipated to be used by multiple +submodules in the future. + +@mkhorton - this file is ready to review. +""" + +from __future__ import annotations + +from functools import wraps +from pathlib import Path +from typing import TYPE_CHECKING, Any + +import numpy as np +from monty.io import zopen + +if TYPE_CHECKING: + from collections.abc import Callable + + +def check_file_exists(func: Callable) -> Any: + """Check if file exists. + + Check if file exists (and continue normally) or raise an exception if + it does not. + """ + + @wraps(func) + def wrapper(filename: str) -> Any: + filepath = Path(filename) + if not filepath.is_file(): + raise OSError(f"'{filename}' file doesn't exist!") + return func(filename) + + return wrapper + + +@check_file_exists +def read_file(file_name: str) -> list[str]: + """ + Read file into a list of str. + + Parameters + ---------- + filename: Path or str + name of file to read + + Returns + ------- + text: list[str] + list of strings from file + """ + with zopen(file_name, "r") as f: + text = f.readlines() + f.close() + return text + + +def read_outfile_slices(file_name: str) -> list[list[str]]: + """ + Read slice of out file into a list of str. + + Parameters + ---------- + filename: Path or str + name of file to read + out_slice_idx: int + index of slice to read from file + + Returns + ------- + texts: list[list[str]] + list of out file slices (individual calls of JDFTx) + """ + _text = read_file(file_name) + start_lines = get_start_lines(_text, add_end=True) + texts = [] + for i in range(len(start_lines) - 1): + text = _text[start_lines[i] : start_lines[i + 1]] + texts.append(text) + return texts + + +def multi_hasattr(varbase: Any, varname: str): + """Check if object has an attribute (capable of nesting with . splits). + + Check if object has an attribute (capable of nesting with . splits). + + Parameters + ---------- + varbase + Object to check. + varname + Attribute to check for. + + Returns + ------- + bool + Whether the object has the attribute. + """ + varlist = varname.split(".") + for i, var in enumerate(varlist): + if i == len(varlist) - 1: + return hasattr(varbase, var) + if hasattr(varbase, var): + varbase = getattr(varbase, var) + else: + return False + return None + + +def multi_getattr(varbase: Any, varname: str): + """Check if object has an attribute (capable of nesting with . splits). + + Check if object has an attribute (capable of nesting with . splits). + + Parameters + ---------- + varbase + Object to check. + varname + Attribute to check for. + + Returns + ------- + Any + Attribute of the object. + """ + if not multi_hasattr(varbase, varname): + raise AttributeError(f"{varbase} does not have attribute {varname}") + varlist = varname.split(".") + for var in varlist: + varbase = getattr(varbase, var) + return varbase + + +def _brkt_list_of_3_to_nparray(line: str) -> np.ndarray: + """Return 3x1 numpy array. + + Convert a string of the form "[ x y z ]" to a 3x1 numpy array + + Parameters + ---------- + line: str + A string of the form "[ x y z ]" + """ + return np.array([float(x) for x in line.split()[1:-1]]) + + +def _brkt_list_of_3x3_to_nparray(lines: list[str], i_start: int = 0) -> np.ndarray: + """Return 3x3 numpy array. + + Convert a list of strings of the form "[ x y z ]" to a 3x3 numpy array + + Parameters + ---------- + lines: list[str] + A list of strings of the form "[ x y z ]" + i_start: int + The index of the first line in lines + + Returns + ------- + out: np.ndarray + A 3x3 numpy array + """ + out = np.zeros([3, 3]) + for i in range(3): + out[i, :] += _brkt_list_of_3_to_nparray(lines[i + i_start]) + return out + + +# Named "t1" in unmet anticipation of multiple ways that a float would be needed +# to be read following the variable string with a colon. +def get_colon_var_t1(linetext: str, lkey: str) -> float | None: + """Return float val from '...lkey: val...' in linetext. + + Read a float from an elec minimization line assuming value appears as + "... lkey value ...". + + Parameters + ---------- + linetext: str + A line of text from a JDFTx out file + lkey: str + A string that appears before the float value in linetext. Must include + the colon. + """ + colon_var = None + if lkey in linetext: + colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) + return colon_var + + +# This function matches the format of the generic "is__start_line" functions specific to +# the JOutStructure object initialization, but is not moved to the joutstructure module +# as it is also used in methods for other JDFTx IO modules (e.g. JOutStructures) so it +# is kept here to avoid circular imports. +def is_lowdin_start_line(line_text: str) -> bool: + """Return True if the line_text is the start of Lowdin log message. + + Return True if the line_text is the start of a Lowdin population analysis + in a JDFTx out file. + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a Lowdin population analysis in a + JDFTx out file + """ + return "#--- Lowdin population analysis ---" in line_text + + +def correct_geom_opt_type(opt_type: str | None) -> str | None: + """Return recognizable opt_type string. + + Correct the opt_type string to match the JDFTx convention. + + Parameters + ---------- + opt_type: + The type of optimization step + + Returns + ------- + opt_type: str | None + The corrected type of optimization step + """ + if opt_type is not None: + if "lattice" in opt_type.lower(): + opt_type = "LatticeMinimize" + elif "ionic" in opt_type.lower(): + opt_type = "IonicMinimize" + else: + opt_type = None + return opt_type + + +def get_start_lines( + text: list[str], + start_key: str = "*************** JDFTx", + add_end: bool = False, +) -> list[int]: + """Get start line numbers for JDFTx calculations. + + Get the line numbers corresponding to the beginning of separate JDFTx calculations + (in case of multiple calculations appending the same out file). + + Args: + text: output of read_file for out file + """ + start_lines = [] + i = None + for i, line in enumerate(text): + if start_key in line: + start_lines.append(i) + if add_end and i is not None: + start_lines.append(i) + if i is None: + raise ValueError("Outfile parser fed an empty file.") + if not len(start_lines): + raise ValueError("No JDFTx calculations found in file.") + return start_lines + + +def find_key_first(key_input: str, tempfile: list[str]) -> int | None: + """Find first instance of key in output file. + + Find first instance of key in output file. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + """ + key_input = str(key_input) + line = None + for i in range(len(tempfile)): + if key_input in tempfile[i]: + line = i + break + return line + + +def find_key(key_input: str, tempfile: list[str]) -> int | None: + """Find last instance of key in output file. + + Find last instance of key in output file. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + """ + key_input = str(key_input) + line = None + lines = find_all_key(key_input, tempfile) + if len(lines): + line = lines[-1] + return line + + +def find_first_range_key( + key_input: str, + tempfile: list[str], + startline: int = 0, + endline: int = -1, + skip_pound: bool = False, +) -> list[int]: + """Find all lines that exactly begin with key_input in a range of lines. + + Find all lines that exactly begin with key_input in a range of lines. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + startline: int + line to start searching from + endline: int + line to stop searching at + skip_pound: bool + whether to skip lines that begin with a pound sign + + Returns + ------- + L: list[int] + list of line numbers where key_input occurs + + """ + key_input = str(key_input) + startlen = len(key_input) + line_list = [] + + if endline == -1: + endline = len(tempfile) + for i in range(startline, endline): + line = tempfile[i] + if skip_pound: + for _ in range(10): # repeat to make sure no really weird formatting + line = line.lstrip() + line = line.lstrip("#") + line = line[0:startlen] + if line == key_input: + line_list.append(i) + return line_list + + +def key_exists(key_input: str, tempfile: list[str]) -> bool: + """Check if key_input exists in tempfile. + + Search through tempfile for key_input. Return True if found, + False otherwise. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + + Returns + ------- + bool + True if key_input exists in tempfile, False otherwise + """ + line = find_key(key_input, tempfile) + return line is not None + + +def find_all_key(key_input: str, tempfile: list[str], startline: int = 0) -> list[int]: + """Find all lines containing key_input. + + Search through tempfile for all lines containing key_input. Returns a list + of line numbers. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + startline: int + line to start searching from + + Returns + ------- + line_list: list[int] + list of line numbers where key_input occurs + """ + return [i for i in range(startline, len(tempfile)) if key_input in tempfile[i]] diff --git a/src/pymatgen/io/jdftx/jdftxoutfileslice.py b/src/pymatgen/io/jdftx/jdftxoutfileslice.py new file mode 100644 index 00000000000..eb01f835dca --- /dev/null +++ b/src/pymatgen/io/jdftx/jdftxoutfileslice.py @@ -0,0 +1,1429 @@ +"""JDFTx Outfile Slice Class. + +This module defines the JDFTxOutfileSlice class, which is used to read and +process a JDFTx out file. + +@mkhorton - This file is ready to review +""" + +from __future__ import annotations + +import inspect +import math +import pprint +from dataclasses import dataclass +from typing import TYPE_CHECKING, Any, ClassVar + +import numpy as np + +if TYPE_CHECKING: + from pymatgen.core import Structure + from pymatgen.io.jdftx.jelstep import JElSteps +from pymatgen.core.periodic_table import Element +from pymatgen.core.trajectory import Trajectory +from pymatgen.core.units import Ha_to_eV, ang_to_bohr +from pymatgen.io.jdftx._output_utils import ( + find_all_key, + find_first_range_key, + find_key, + find_key_first, + get_colon_var_t1, + key_exists, +) +from pymatgen.io.jdftx.jminsettings import ( + JMinSettings, + JMinSettingsElectronic, + JMinSettingsFluid, + JMinSettingsIonic, + JMinSettingsLattice, +) +from pymatgen.io.jdftx.joutstructures import JOutStructures + +__author__ = "Ben Rich" + + +@dataclass +class JDFTXOutfileSlice: + """A class to read and process a slice of a JDFTx out file. + + A class to read and process a slice of a JDFTx out file, where a "slice" is a segment of an out file corresponding + to a single call of JDFTx. + + Methods: + from_out_slice(text: list[str]): Read slice of out file into a JDFTXOutfileSlice instance. + + Attributes: + prefix (str | None): Prefix of dump files for JDFTx calculation. + jstrucs (JOutStructures | None): JOutStructures instance containing intermediate structures. Holds a "slices" + attribute, which is a list of JOutStructure instances. (A JOutStructure instance functions as a Structure + object, along with a JElSteps instance (stored as elecmindata) and other JDFTx-calculation-specific data.) + jsettings_fluid (JMinSettings | None): JMinSettings instance containing fluid optimization settings. + jsettings_electronic (JMinSettings | None): JMinSettings instance containing electronic optimization settings. + jsettings_lattice (JMinSettings | None): JMinSettings instance containing lattice optimization settings. + jsettings_ionic (JMinSettings | None): JMinSettings instance containing ionic optimization settings. + xc_func (str | None): Exchange-correlation functional used in the calculation. + lattice_initial (np.ndarray | None): Initial lattice matrix in Angstroms. + lattice_final (np.ndarray | None): Final lattice matrix in Angstroms. + lattice (np.ndarray | None): Current lattice matrix in Angstroms. + a (float | None): Lattice parameter a in Angstroms. + b (float | None): Lattice parameter b in Angstroms. + c (float | None): Lattice parameter c in Angstroms. + fftgrid (list[int] | None): Shape of FFT grid used in calculation (3 integers). + geom_opt (bool | None): True if geometric (lattice or ionic) optimization was performed. + geom_opt_type (str | None): Type of geometric optimization performed (lattice or ionic, where lattice implies + ionic as well unless geometry was given in direct coordinates). + efermi (float | None): Fermi energy in eV (may be None if eigstats are not dumped). + egap (float | None): Band gap in eV (None if eigstats are not dumped). + emin (float | None): Minimum energy in eV (None if eigstats are not dumped). + emax (float | None): Maximum energy in eV (None if eigstats are not dumped). + homo (float | None): Energy of last band-state before Fermi level (acronym for Highest Occupied Molecular + Orbital, even though these are not molecular orbitals and this state may not be entirely occupied) + (None if eigstats are not dumped). + lumo (float | None): Energy of first band-state after Fermi level (acronym for Lowest Unoccupied Molecular + Orbital, even though these are not molecular orbitals, and this state may not be entirely unoccupied) + (None if eigstats are not dumped). + homo_filling (float | None): Filling of "homo" band-state as calculated within this class object from the homo + energy, Fermi level, electronic broadening type and electronic broadening parameter. (None if eigstats are + not dumped). + lumo_filling (float | None): Filling of "lumo" band-state as calculated within this class object from the homo + energy, Fermi level, electronic broadening type and electronic broadening parameter. (None if eigstats are + not dumped). + is_metal (bool | None): True if fillings of homo and lumo band-states are off-set by 1 and 0 by at least an + arbitrary tolerance of 0.01 (ie 1 - 0.015 and 0.012 for homo/lumo fillings would be metallic, while 1-0.001 + and 0 would not be). (Only available if eigstats was dumped). + etype (str | None): String representation of total energy-type of system. Commonly "G" (grand-canonical + potential) for GC calculations, and "F" for canonical (fixed electron count) calculations. + broadening_type (str): Type of broadening for electronic filling about Fermi-level requested. Either "Fermi", + "Cold", "MP1", or "Gauss". + broadening (float): Magnitude of broadening for electronic filling. + kgrid (list[int]): Shape of k-point grid used in calculation. (equivalent to k-point folding). + truncation_type (str): Type of coulomb truncation used to prevent interaction between periodic images along + certain directions. "periodic" means no coulomb truncation was used. + truncation_radius (float | None): If spherical truncation_type, this is the radius of the coulomb truncation + sphere. + pwcut (float): The plane-wave cutoff energy in Hartrees used in the most recent JDFTx call. + rhocut (float): The density cutoff energy in Hartrees used in the most recent JDFTx call. + pp_type (str): The pseudopotential library used in the most recent JDFTx call. Currently only "GBRV" and "SG15" + are supported by this output parser. + total_electrons (float): The total number of electrons in the most recent JDFTx call (redundant to nelectrons). + semicore_electrons (int): The number of semicore electrons in the most recent JDFTx call. + valence_electrons (float): The number of valence electrons in the most recent JDFTx call. + total_electrons_uncharged (int): The total number of electrons in the most recent JDFTx call, uncorrected for + charge. (ie total_electrons + charge). + semicore_electrons_uncharged (int): The number of semicore electrons in the most recent JDFTx call, uncorrected + for charge. (ie semicore_electrons + charge). + valence_electrons_uncharged (int): The number of valence electrons in the most recent JDFTx call, uncorrected + for charge. (ie valence_electrons + charge). + nbands (int): The number of bands used in the most recent JDFTx call. + atom_elements (list[str]): The list of each ion's element symbol in the most recent JDFTx call. + atom_elements_int (list[int]): The list of ion's atomic numbers in the most recent JDFTx call. + atom_types (list[str]): Non-repeating list of each ion's element symbol in the most recent JDFTx call. + spintype (str): The spin type used in the most recent JDFTx call. Options are "none", "collinear". + nspin (int): The number of spins used in the most recent JDFTx call. + nat (int): The number of atoms in the most recent JDFTx call. + atom_coords_initial (list[list[float]]): The initial atomic coordinates of the most recent JDFTx call. + atom_coords_final (list[list[float]]): The final atomic coordinates of the most recent JDFTx call. + atom_coords (list[list[float]]): The atomic coordinates of the most recent JDFTx call. + has_solvation (bool): True if the most recent JDFTx call included a solvation calculation. + fluid (str): The fluid used in the most recent JDFTx call. + is_gc (bool): True if the most recent slice is a grand canonical calculation. + is_bgw (bool): True if data must be usable for a BerkeleyGW calculation (user-set). + has_eigstats (bool): True if eigstats were dumped in the most recent JDFTx call. + has_parsable_pseudo (bool): True if the most recent JDFTx call used a pseudopotential that can be parsed by this + output parser. Options are currently "GBRV" and "SG15". + + Properties: + t_s (float | None): The total time in seconds for the calculation. + is_converged (bool | None): True if calculation converged. + trajectory (Trajectory): pymatgen Trajectory object containing intermediate Structure's of outfile slice + calculation. + electronic_output (dict): Dictionary with all relevant electronic information dumped from an eigstats log. + structure (Structure): Calculation result as pymatgen Structure. + eopt_type (str | None): eopt_type from most recent JOutStructure. + elecmindata (JElSteps): elecmindata from most recent JOutStructure. + stress (np.ndarray | None): Stress tensor from most recent JOutStructure in units eV/Ang^3. + strain (np.ndarray | None): Strain tensor from most recent JOutStructure (unitless). + nstep (int | None): (geometric) nstep from most recent JOutStructure. + e (float | None): Energy of system "etype" from most recent JOutStructure. + grad_k (float): The final norm of the preconditioned gradient for geometric optimization of the most recent + JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). + (written as "|grad|_K" in JDFTx output). + alpha (float): The step size of the final geometric step in the most recent JDFTx call. + linmin (float): The final normalized projection of the geometric step direction onto the gradient for the most + recent JDFTx call. + abs_magneticmoment (float | None): The absolute magnetic moment of the most recent JDFTx call. + tot_magneticmoment (float | None): The total magnetic moment of the most recent JDFTx call. + mu (float): The Fermi energy of the most recent JDFTx call. + elec_e (float): The final energy of the most recent electronic optimization step. + elec_nstep (int): The number of electronic optimization steps in the most recent JDFTx call. + elec_grad_k (float): The final norm of the preconditioned gradient for electronic optimization of the most + recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). + (written as "|grad|_K" in JDFTx output). + elec_alpha (float): The step size of the final electronic step in the most recent JDFTx call. + elec_linmin (float): The final normalized projection of the electronic step direction onto the gradient for the + most recent JDFTx call. + + Magic Methods: + __getattr__(name: str) -> Any: Overwrite of default __getattr__ method to allow for reference of un-defined + attributes to the "jstrucs" class field. This referring behavior is ideally never used as (currently) all + referrable attributes are defined properties, but is included to prevent errors in the case of future + changes. + __str__() -> str: Return a string representation of the class instance using pprint module. + __repr__() -> str: Create string representation of the class instance. Overwritten from default behavior for + dataclass so that properties are included in the string, and verbose attributes with redundant information + are trimmed. + """ + + prefix: str | None = None + + jstrucs: JOutStructures | None = None + jsettings_fluid: JMinSettings | None = None + jsettings_electronic: JMinSettings | None = None + jsettings_lattice: JMinSettings | None = None + jsettings_ionic: JMinSettings | None = None + + xc_func: str | None = None + + lattice_initial: np.ndarray | None = None + lattice_final: np.ndarray | None = None + lattice: np.ndarray | None = None + a: float | None = None + b: float | None = None + c: float | None = None + + fftgrid: list[int] | None = None + geom_opt: bool | None = None + geom_opt_type: str | None = None + + # grouping fields related to electronic parameters. + # Used by the get_electronic_output() method + _electronic_output: ClassVar[list[str]] = [ + "efermi", + "egap", + "emin", + "emax", + "homo", + "lumo", + "homo_filling", + "lumo_filling", + "is_metal", + ] + efermi: float | None = None + egap: float | None = None + emin: float | None = None + emax: float | None = None + homo: float | None = None + lumo: float | None = None + homo_filling: float | None = None + lumo_filling: float | None = None + is_metal: bool | None = None + etype: str | None = None + + broadening_type: str | None = None + broadening: float | None = None + kgrid: list | None = None + truncation_type: str | None = None + truncation_radius: float | None = None + pwcut: float | None = None + rhocut: float | None = None + + pp_type: str | None = None + semicore_electrons: int | None = None + valence_electrons: float | None = None + total_electrons_uncharged: int | None = None + semicore_electrons_uncharged: int | None = None + valence_electrons_uncharged: int | None = None + nbands: int | None = None + + atom_elements: list | None = None + atom_elements_int: list | None = None + atom_types: list | None = None + spintype: str | None = None + nspin: int | None = None + nat: int | None = None + atom_coords_initial: list[list[float]] | None = None + atom_coords_final: list[list[float]] | None = None + atom_coords: list[list[float]] | None = None + + has_solvation: bool = False + fluid: str | None = None + is_gc: bool | None = None + is_bgw: bool = False + has_eigstats: bool = False + parsable_pseudos: ClassVar[list[str]] = ["GBRV", "SG15"] + has_parsable_pseudo: bool = False + + _total_electrons_backup: int | None = None + _mu_backup: int | None = None + + @property + def t_s(self) -> float | None: + """Return the total time in seconds for the calculation. + + Returns: + float: The total time in seconds for the calculation. + """ + t_s = None + if self.jstrucs: + t_s = self.jstrucs.t_s + return t_s + + @property + def is_converged(self) -> bool | None: + """Return True if calculation converged. + + Returns: + bool: True if the electronic and geometric optimization have converged (or only the former if a single-point + calculation). + """ + if self.jstrucs is None: + return None + converged = self.jstrucs.elec_converged + if self.geom_opt: + converged = converged and self.jstrucs.geom_converged + return converged + + @property + def trajectory(self) -> Trajectory: + """Return pymatgen trajectory object. + + Returns: + Trajectory: pymatgen Trajectory object containing intermediate Structure's of outfile slice calculation. + """ + constant_lattice = False + if self.jsettings_lattice is not None: + if "niterations" in self.jsettings_lattice.params: + constant_lattice = int(self.jsettings_lattice.params["niterations"]) == 0 + else: + raise ValueError("Unknown issue due to partial initialization of settings objects.") + return Trajectory.from_structures(structures=self.jstrucs, constant_lattice=constant_lattice) + + @property + def electronic_output(self) -> dict: + """Return a dictionary with all relevant electronic information. + + Returns: + dict: Dictionary with values corresponding to these keys in _electronic_output field. + """ + dct = {} + for field in self.__dataclass_fields__: + if field in self._electronic_output: + value = getattr(self, field) + dct[field] = value + return dct + + @property + def structure(self) -> Structure: + """Return calculation result as pymatgen Structure. + + Returns: + Structure: pymatgen Structure object. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs[-1] + raise AttributeError("Property structure inaccessible due to empty jstrucs class field") + + ########################################################################### + # Properties inherited directly from jstrucs + ########################################################################### + + @property + def eopt_type(self) -> str | None: + """ + Return eopt_type from most recent JOutStructure. + + Returns: + str | None: eopt_type from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.eopt_type + raise AttributeError("Property eopt_type inaccessible due to empty jstrucs class field") + + @property + def elecmindata(self) -> JElSteps: + """Return elecmindata from most recent JOutStructure. + + Returns: + JElSteps: elecmindata from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.elecmindata + raise AttributeError("Property elecmindata inaccessible due to empty jstrucs class field") + + @property + def stress(self) -> np.ndarray | None: + """Return stress from most recent JOutStructure. + + Returns: + np.ndarray | None: stress from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.stress + raise AttributeError("Property stress inaccessible due to empty jstrucs class field") + + @property + def strain(self) -> np.ndarray | None: + """Return strain from most recent JOutStructure. + + Returns: + np.ndarray | None: strain from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.strain + raise AttributeError("Property strain inaccessible due to empty jstrucs class field") + + @property + def nstep(self) -> int | None: + """Return (geometric) nstep from most recent JOutStructure. + + Returns: + int | None: (geometric) nstep from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.nstep + raise AttributeError("Property nstep inaccessible due to empty jstrucs class field") + + @property + def e(self) -> float | None: + """Return E from most recent JOutStructure. + + Returns: + float | None: E from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.e + raise AttributeError("Property e inaccessible due to empty jstrucs class field") + + @property + def grad_k(self) -> float | None: + """Return (geometric) grad_k from most recent JOutStructure. + + Returns: + float | None: (geometric) grad_k from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.grad_k + raise AttributeError("Property grad_k inaccessible due to empty jstrucs class field") + + @property + def alpha(self) -> float | None: + """Return (geometric) alpha from most recent JOutStructure. + + Returns: + float | None: (geometric) alpha from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.alpha + raise AttributeError("Property alpha inaccessible due to empty jstrucs class field") + + @property + def linmin(self) -> float | None: + """Return (geometric) linmin from most recent JOutStructure. + + Returns: + float | None: (geometric) linmin from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.linmin + raise AttributeError("Property linmin inaccessible due to empty jstrucs class field") + + @property + def nelectrons(self) -> float | None: + """Return nelectrons from most recent JOutStructure. + + Returns: + float | None: nelectrons from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.nelectrons + raise AttributeError("Property nelectrons inaccessible due to empty jstrucs class field") + + @property + def abs_magneticmoment(self) -> float | None: + """Return abs_magneticmoment from most recent JOutStructure. + + Returns: + float | None: abs_magneticmoment from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.abs_magneticmoment + raise AttributeError("Property abs_magneticmoment inaccessible due to empty jstrucs class field") + + @property + def tot_magneticmoment(self) -> float | None: + """Return tot_magneticmoment from most recent JOutStructure. + + Returns: + float | None: tot_magneticmoment from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.tot_magneticmoment + raise AttributeError("Property tot_magneticmoment inaccessible due to empty jstrucs class field") + + @property + def mu(self) -> float | None: + """Return mu from most recent JOutStructure. (Equivalent to efermi) + + Returns: + float | None: mu from most recent JOutStructure. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + _mu = None + if self.jstrucs is not None: + _mu = self.jstrucs.mu + if _mu is None: + _mu = self._mu_backup + return _mu + + ########################################################################### + # Electronic properties inherited from most recent JElSteps with symbol + # disambiguation. + ########################################################################### + + @property + def elec_nstep(self) -> int | None: + """Return the most recent electronic iteration. + + Returns: + int: The most recent electronic iteration. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.elec_nstep + raise AttributeError("Property elec_nstep inaccessible due to empty jstrucs class field") + + @property + def elec_e(self) -> float | None: + """Return the most recent electronic energy. + + Returns: + float: The most recent electronic energy. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.elec_e + raise AttributeError("Property elec_e inaccessible due to empty jstrucs class field") + + @property + def elec_grad_k(self) -> float | None: + """Return the most recent electronic grad_k. + + Returns: + float: The most recent electronic grad_k. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.elec_grad_k + raise AttributeError("Property elec_grad_k inaccessible due to empty jstrucs class field") + + @property + def elec_alpha(self) -> float | None: + """Return the most recent electronic alpha. + + Returns: + float: The most recent electronic alpha. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.elec_alpha + raise AttributeError("Property elec_alpha inaccessible due to empty jstrucs class field") + + @property + def elec_linmin(self) -> float | None: + """Return the most recent electronic linmin. + + Returns: + float: The most recent electronic linmin. + + Raises: + AttributeError: If the jstrucs class field is empty. + """ + if self.jstrucs is not None: + return self.jstrucs.elec_linmin + raise AttributeError("Property elec_linmin inaccessible due to empty jstrucs class field") + + ########################################################################### + # Creation methods + ########################################################################### + + # TODO: There are a littany of points in a JDFTx out file slice where an unexpected termination + # (due to a partial calculation) could lead to a fatal error in the parser. As a fix for this, this + # method contains a try-except block enabled by `none_on_error`. In the long term though + # all the subobjects should be able to handle partial initialization while returning as much + # information as possible. + @classmethod + def _from_out_slice( + cls, text: list[str], is_bgw: bool = False, none_on_error: bool = False + ) -> JDFTXOutfileSlice | None: + """ + Read slice of out file into a JDFTXOutfileSlice instance. + + Args: + text (list[str]): File to read. + is_bgw (bool): True if data must be usable for a BerkeleyGW calculation. + none_on_error (bool): If True, return None if an error occurs. If False, raise the error. + + Returns: + JDFTXOutfileSlice | None: An instance of JDFTXOutfileSlice or None if an error occurs and + none_on_error is True. + """ + instance = cls() + instance.is_bgw = is_bgw + try: + instance._from_out_slice_init_all(text) + except (ValueError, IndexError, TypeError, KeyError, AttributeError): + if none_on_error: + return None + raise + return instance + + def _from_out_slice_init_all(self, text: list[str]) -> None: + self._set_min_settings(text) + self._set_geomopt_vars(text) + self._set_jstrucs(text) + self._set_backup_vars(text) + self.prefix = self._get_prefix(text) + spintype, nspin = self._get_spinvars(text) + self.xc_func = self._get_xc_func(text) + self.spintype = spintype + self.nspin = nspin + broadening_type, broadening = self._get_broadeningvars(text) + self.broadening_type = broadening_type + self.broadening = broadening + self.kgrid = self._get_kgrid(text) + truncation_type, truncation_radius = self._get_truncationvars(text) + self.truncation_type = truncation_type + self.truncation_radius = truncation_radius + self.pwcut = self._get_pw_cutoff(text) + self.rhocut = self._get_rho_cutoff(text) + self.fftgrid = self._get_fftgrid(text) + self._set_eigvars(text) + self._set_orb_fillings() + self.is_metal = self.determine_is_metal() + self._set_fluid(text) + self._set_nbands(text) + self._set_atom_vars(text) + self._set_pseudo_vars(text) + self._set_lattice_vars(text) + self.has_solvation = self._check_solvation() + + # @ Cooper added @# + self.is_gc = key_exists("target-mu", text) + self._set_ecomponents(text) + + def _get_xc_func(self, text: list[str]) -> str | None: + """Get the exchange-correlation functional used in the calculation. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + str: Exchange-correlation functional used. + """ + line = find_key("elec-ex-corr", text) + if line is None: + return None + return text[line].strip().split()[-1].strip() + + def _get_prefix(self, text: list[str]) -> str | None: + """ + Get output prefix from the out file. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + str: Prefix of dump files for JDFTx calculation. + """ + line = find_key("dump-name", text) + if line is None: + return None + dumpname = text[line].split()[1] + return dumpname.split(".")[0] if "." in dumpname else dumpname + + def _get_spinvars(self, text: list[str]) -> tuple[str, int]: + """ + Set spintype and nspin from out file text for instance. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + tuple: + spintype (str): Type of spin in calculation. + nspin (int): Number of spin types in calculation. + """ + line = find_key("spintype ", text) + spintype = text[line].split()[1] + if spintype == "no-spin": + nspin = 1 + elif spintype == "z-spin": + nspin = 2 + else: + raise NotImplementedError("have not considered this spin yet") + return spintype, nspin + + def _get_broadeningvars(self, text: list[str]) -> tuple[str, float]: + """Get broadening type and value from out file text. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + tuple[str, float]: Broadening type and parameter for electronic smearing. + """ + line = find_key("elec-smearing ", text) + if line is not None: + broadening_type = text[line].split()[1] + broadening = float(text[line].split()[2]) + else: + broadening_type = None + broadening = 0 + return broadening_type, broadening + + def _get_truncationvars(self, text: list[str]) -> tuple[str, float] | tuple[None, None]: + """Get truncation type and value from out file text. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + tuple[str, float] | tuple[None, None]: Truncation type and radius of truncation + (if truncation_type is spherical). + """ + maptypes = { + "Periodic": "periodic", + "Slab": "slab", + "Cylindrical": "wire", + "Wire": "wire", + "Spherical": "spherical", + "Isolated": "box", + } + line = find_key("coulomb-interaction", text) + if line is None: + return None, None + truncation_type = None + truncation_radius = None + if line is not None: + truncation_type = text[line].split()[1] + if truncation_type not in maptypes: + raise ValueError("Problem with this truncation!") + truncation_type = maptypes[truncation_type] + direc = None + if len(text[line].split()) == 3: + direc = text[line].split()[2] + if self.is_bgw: + if truncation_type == "slab" and direc != "001": + raise ValueError("BGW slab Coulomb truncation must be along z!") + if truncation_type == "wire" and direc != "001": + raise ValueError("BGW wire Coulomb truncation must be periodic in z!") + if truncation_type == "spherical": + line = find_key("Initialized spherical truncation of radius", text) + truncation_radius = float(text[line].split()[5]) / ang_to_bohr + else: + raise ValueError("No truncation type found in out file.") + return truncation_type, truncation_radius + + def _get_pw_cutoff(self, text: list[str]) -> float | None: + """Get the electron cutoff from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + float | None: Plane wave cutoff used in calculation. + """ + line = find_key("elec-cutoff ", text) + if line is None: + return None + return float(text[line].split()[1]) * Ha_to_eV + + def _get_rho_cutoff(self, text: list[str]) -> float | None: + """Get the electron cutoff from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + float: Electron density cutoff used in calculation. + """ + line = find_key("elec-cutoff ", text) + if line is None: + return None + lsplit = text[line].split() + if len(lsplit) == 3: + rhocut = float(lsplit[2]) * Ha_to_eV + else: + if self.pwcut is None: + self.pwcut = self._get_pw_cutoff(text) + rhocut = None if self.pwcut is None else float(self.pwcut * 4) + return rhocut + + def _get_fftgrid(self, text: list[str]) -> list[int] | None: + """Get the FFT grid from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + list[int]: FFT grid used in calculation. + """ + line = find_key_first("Chosen fftbox size", text) + if line is None: + return None + return [int(x) for x in text[line].split()[6:9]] + + def _get_kgrid(self, text: list[str]) -> list[int] | None: + """Get the kpoint grid from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + list[int]: Kpoint grid used in calculation. + """ + line = find_key("kpoint-folding ", text) + if line is None: + return None + return [int(x) for x in text[line].split()[1:4]] + + def _get_eigstats_varsdict(self, text: list[str], prefix: str | None) -> dict[str, float | None]: + """Get the eigenvalue statistics from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + prefix (str): Prefix for the eigStats section in the out file. + + Returns: + dict[str, float | None]: Dictionary of eigenvalue statistics. + """ + varsdict: dict[str, float | None] = {} + lines1 = find_all_key("Dumping ", text) + lines2 = find_all_key("eigStats' ...", text) + lines3 = [lines1[i] for i in range(len(lines1)) if lines1[i] in lines2] + if not len(lines3): + varsdict["emin"] = None + varsdict["homo"] = None + varsdict["efermi"] = None + varsdict["lumo"] = None + varsdict["emax"] = None + varsdict["egap"] = None + self.has_eigstats = False + else: + line = lines3[-1] + varsdict["emin"] = float(text[line + 1].split()[1]) * Ha_to_eV + varsdict["homo"] = float(text[line + 2].split()[1]) * Ha_to_eV + varsdict["efermi"] = float(text[line + 3].split()[2]) * Ha_to_eV + varsdict["lumo"] = float(text[line + 4].split()[1]) * Ha_to_eV + varsdict["emax"] = float(text[line + 5].split()[1]) * Ha_to_eV + varsdict["egap"] = float(text[line + 6].split()[2]) * Ha_to_eV + self.has_eigstats = True + return varsdict + + def _set_eigvars(self, text: list[str]) -> None: + """Set the eigenvalue statistics variables. + + Args: + text (list[str]): Output of read_file for out file. + """ + eigstats = self._get_eigstats_varsdict(text, self.prefix) + self.emin = eigstats["emin"] + self.homo = eigstats["homo"] + self.efermi = eigstats["efermi"] + self.lumo = eigstats["lumo"] + self.emax = eigstats["emax"] + self.egap = eigstats["egap"] + if (not self.has_eigstats) and (self.mu is not None): + self.efermi = self.mu + + def _get_pp_type(self, text: list[str]) -> str | None: + """Get the pseudopotential type used in calculation. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + str: Pseudopotential library used. Returns None if not GBRV or SG15 + (pseudopotentials parsable by this parser). + """ + skey = "Reading pseudopotential file" + line = find_key(skey, text) + ppfile_example = text[line].split(skey)[1].split(":")[0].strip("'").strip() + pptype = None + readable = self.parsable_pseudos + for _pptype in readable: + if _pptype in ppfile_example: + if pptype is not None: + if ppfile_example.index(pptype) < ppfile_example.index(_pptype): + pptype = _pptype + else: + pass + else: + pptype = _pptype + if pptype is not None: + self.has_parsable_pseudo = True + return pptype + + def _set_pseudo_vars(self, text: list[str]) -> None: + """Set the pseudopotential variables. + + Args: + text (list[str]): Output of read_file for out file. + """ + self.pp_type = self._get_pp_type(text) + if self.has_parsable_pseudo and self.pp_type in ["GBRV", "SG15"]: + self._set_pseudo_vars_t1(text) + # Otherwise variables requiring parsing pseudopotential output will be kept as None + + def _set_pseudo_vars_t1(self, text: list[str]) -> None: + """Set the pseudopotential variables for SG15 and GBRV pseudopotentials. + + Args: + text (list[str]): Output of read_file for out file. + """ + all_val_lines = find_all_key("valence electrons", text) + atom_total_elec = [] + bounds_list = get_pseudo_read_section_bounds(text) + for bounds in bounds_list: + startline = bounds[0] + endline = bounds[1] + val_lines = [x for x in all_val_lines if x < endline and x > startline] + val_line = val_lines[0] + val_elec = int(text[val_line].split("valence electrons")[0].strip().split()[-1]) + atom_total_elec.append(val_elec) + total_elec_dict = {} + if self.atom_types is not None: + for i, atom in enumerate(self.atom_types): + total_elec_dict[atom] = atom_total_elec[i] + else: + raise ValueError("Pseudopotential data cannot be allocated without atom types.") + if self.atom_elements is None: + raise ValueError("Atom elements not set yet.") + # Explicit zipping due to pre-commit in three lines below + element_total_electrons = np.array([total_elec_dict[x] for x in self.atom_elements]) + pmg_elements = [Element(x) for x in self.atom_elements] + element_valence_electrons = np.array([np.sum(np.array([v[1] for v in el.valences])) for el in pmg_elements]) + element_semicore_electrons = element_total_electrons - element_valence_electrons + self.total_electrons_uncharged = np.sum(element_total_electrons) + self.valence_electrons_uncharged = np.sum(element_valence_electrons) + self.semicore_electrons_uncharged = np.sum(element_semicore_electrons) + self.semicore_electrons = self.semicore_electrons_uncharged + if (self.total_electrons is not None) and (self.semicore_electrons is not None): + self.valence_electrons = self.total_electrons - self.semicore_electrons # accounts for if system is charged + else: + raise ValueError("Total electrons and semicore electrons must be set.") + + def _collect_settings_lines(self, text: list[str], start_flag: str) -> list[int]: + """Collect the lines of settings from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + start_flag (str): Key to start collecting settings lines. + + Returns: + list[int]: List of line numbers where settings occur. + """ + started = False + line_texts = [] + for i, line_text in enumerate(text): + if started: + if line_text.strip().split()[-1].strip() == "\\": + line_texts.append(i) + else: + started = False + elif start_flag in line_text: + started = True + elif len(line_texts): + break + return line_texts + + def _create_settings_dict(self, text: list[str], start_flag: str) -> dict: + """Get a dictionary of settings from the out file text. + + Create a dictionary of settings from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + start_flag (str): Key to start collecting settings lines. + + Returns: + dict: Dictionary of settings. + """ + line_texts = self._collect_settings_lines(text, start_flag) + settings_dict = {} + for line_text in line_texts: + line_text_list = text[line_text].strip().split() + key = line_text_list[0].lower() + value = line_text_list[1] + settings_dict[key] = value + return settings_dict + + def _get_settings_object( + self, + text: list[str], + settings_class: type[JMinSettingsElectronic | JMinSettingsFluid | JMinSettingsIonic | JMinSettingsLattice], + ) -> JMinSettingsElectronic | JMinSettingsFluid | JMinSettingsIonic | JMinSettingsLattice: + """Get appropriate JMinSettings mutant. + + Get the settings object from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + settings_class (Type[JMinSettings]): Settings class to create object from. + + Returns: + JMinSettingsElectronic | JMinSettingsFluid | JMinSettingsIonic | JMinSettingsLattice: Settings object. + """ + settings_dict = self._create_settings_dict(text, settings_class.start_flag) + return settings_class(params=settings_dict) if len(settings_dict) else None + + def _set_min_settings(self, text: list[str]) -> None: + """Set the settings objects from the out file text. + + Set the settings objects from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + """ + self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid) + self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic) + self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice) + self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic) + + def _set_geomopt_vars(self, text: list[str]) -> None: + """Set the geom_opt and geom_opt_type class variables. + + Set vars geom_opt and geom_opt_type for initializing self.jstrucs. + + Args: + text (list[str]): Output of read_file for out file. + """ + # Attempts to set all self.jsettings_x class variables + self._set_min_settings(text) + if self.jsettings_ionic is None or self.jsettings_lattice is None: + raise ValueError("Unknown issue in setting settings objects") + if int(self.jsettings_lattice.params["niterations"]) > 0: + self.geom_opt = True + self.geom_opt_type = "lattice" + elif int(self.jsettings_ionic.params["niterations"]) > 0: + self.geom_opt = True + self.geom_opt_type = "ionic" + else: + self.geom_opt = False + self.geom_opt_type = "single point" + + def _set_jstrucs(self, text: list[str]) -> None: + """Set the jstrucs class variable. + + Set the JStructures object to jstrucs from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + """ + self.jstrucs = JOutStructures._from_out_slice(text, opt_type=self.geom_opt_type) + if self.etype is None: + self.etype = self.jstrucs[-1].etype + + def _set_backup_vars(self, text: list[str]) -> None: + """Set backups for important variables. + + Set backup versions of critical variables if missing from constructed jstrucs (that can be easily fetched + through type-casting strings). + + Args: + text (list[str]): Output of read_file for out file. + """ + if self.total_electrons is None: + lines = find_all_key("nElectrons", text) + val = None + for line in lines[::-1]: + val = get_colon_var_t1(text[line], "nElectrons:") + if val is not None: + break + self._total_electrons_backup = val + + if self.mu is None: + lines = find_all_key("mu", text) + val = None + for line in lines[::-1]: + val = get_colon_var_t1(text[line], "mu:") + if val is not None: + break + self._mu_backup = val + + def _set_orb_fillings_nobroad(self, nspin: float) -> None: + """Set the orbital fillings without broadening. + + Args: + nspin (float): Number of spins in calculation. + """ + self.homo_filling = 2 / nspin + self.lumo_filling = 0 + + def _set_orb_fillings_broad( + self, nspin: float, ehomo: float, elumo: float, efermi: float, broadening_type: str, broadening: float + ) -> None: + """Set the orbital fillings with broadening. + + Args: + nspin (float): Number of spins in calculation. + ehomo (float): Energy of the highest occupied molecular orbital. + elumo (float): Energy of the lowest unoccupied molecular orbital. + efermi (float): Fermi energy. + broadening_type (str): Type of broadening. + broadening (float): Broadening parameter. + """ + self.homo_filling = (2 / nspin) * self._calculate_filling(broadening_type, broadening, ehomo, efermi) + self.lumo_filling = (2 / nspin) * self._calculate_filling(broadening_type, broadening, elumo, efermi) + + def _set_orb_fillings(self) -> None: + """Set the orbital fillings. + + Calculate and set homo and lumo fillings. + """ + if self.has_eigstats: + if self.nspin is not None: + if self.broadening_type is not None: + if self.broadening is not None: + if self.efermi is not None: + if self.homo is not None: + if self.lumo is not None: + self._set_orb_fillings_broad( + self.nspin, + self.homo, + self.lumo, + self.efermi, + self.broadening_type, + self.broadening, + ) + else: + raise ValueError( + "Cannot set orbital fillings with broadening with self.lumo as None" + ) + else: + raise ValueError("Cannot set orbital fillings with broadening with self.homo as None") + else: + raise ValueError("Cannot set orbital fillings with broadening with self.efermi as None") + else: + raise ValueError("Cannot set orbital fillings with broadening with self.broadening as None") + else: + self._set_orb_fillings_nobroad(self.nspin) + else: + raise ValueError("Cannot set homo/lumo filling with self.nspin as None") + + def _set_fluid(self, text: list[str]) -> None: + """Set the fluid class variable. + + Args: + text (list[str]): Output of read_file for out file. + """ + line = find_first_range_key("fluid ", text) + self.fluid = text[line[0]].split()[1] + + @property + def total_electrons(self) -> float | None: + """Return total_electrons from most recent JOutStructure. + + Returns: + float | None: Total electrons from most recent JOutStructure. + """ + tot_elec = None + if self.jstrucs is not None: + _tot_elec = self.jstrucs.nelectrons + if _tot_elec is not None: + tot_elec = _tot_elec + if (tot_elec is None) and (self._total_electrons_backup is not None): + tot_elec = self._total_electrons_backup + return tot_elec + + def _set_nbands(self, text: list[str]) -> None: + """Set the Nbands class variable. + + Args: + text (list[str]): Output of read_file for out file. + """ + lines = find_all_key("elec-n-bands", text) + if len(lines): + line = lines[0] + nbands = int(text[line].strip().split()[-1].strip()) + else: + lines = find_all_key("nBands:", text) + line = lines[0] + nbands = int(text[line].split("nBands:")[1].strip().split()[0].strip()) + self.nbands = nbands + + def _set_atom_vars(self, text: list[str]) -> None: + """Set the atom variables. + + Args: + text (list[str]): Output of read_file for out file. + """ + startline = find_key("Input parsed successfully", text) + endline = find_key("---------- Initializing the Grid ----------", text) + lines = find_first_range_key("ion ", text, startline=startline, endline=endline) + atom_elements = [text[x].split()[1] for x in lines] + self.nat = len(atom_elements) + atom_coords = [text[x].split()[2:5] for x in lines] + self.atom_coords_initial = np.array(atom_coords, dtype=float) + atom_types = [] + for x in atom_elements: + if x not in atom_types: + atom_types.append(x) + self.atom_elements = atom_elements + self.atom_elements_int = [Element(x).Z for x in self.atom_elements] + self.atom_types = atom_types + line = find_key("# Ionic positions in", text) + if line is not None: + line += 1 + coords = np.array([text[i].split()[2:5] for i in range(line, line + self.nat)], dtype=float) + self.atom_coords_final = coords + self.atom_coords = coords.copy() + + def _set_lattice_vars(self, text: list[str]) -> None: + """Set the lattice variables. + + Args: + text (list[str]): Output of read_file for out file. + """ + if self.jstrucs is not None: + self.lattice_initial = self.jstrucs[0].lattice.matrix + self.lattice_final = self.jstrucs[-1].lattice.matrix + self.lattice = self.jstrucs[-1].lattice.matrix.copy() + self.a, self.b, self.c = np.sum(self.jstrucs[-1].lattice.matrix ** 2, axis=1) ** 0.5 + else: + raise ValueError("No structures found in out file.") + + def _set_ecomponents(self, text: list[str]) -> None: + """ + Set the energy components dictionary from the out file text. + + Args: + text (list[str]): Output of read_file for out file. + """ + if self.jstrucs is not None: + ecomp = self.jstrucs[-1].ecomponents + if self.etype not in ecomp: + ecomp[self.etype] = self.jstrucs[-1].e + self.ecomponents = ecomp + else: + raise ValueError("No structures found in out file.") + + def _calculate_filling(self, broadening_type: str, broadening: float, eig: float, efermi: float) -> float: + """ + Calculate the filling for a given eigenvalue. + + Use the broadening type, broadening value, eigenvalue, and fermi energy to calculate the filling at the + eigenvalue. + + Args: + broadening_type (str): Type of broadening to use. + broadening (float): Broadening parameter. + eig (float): Eigenvalue. + efermi (float): Fermi energy. + + Returns: + float: Filling at the eigenvalue. + """ + # most broadening implementations do not have the denominator factor + # of 2, but JDFTx does currently. + x = (eig - efermi) / (2.0 * broadening) + if broadening_type == "Fermi": + filling = 0.5 * (1 - np.tanh(x)) + elif broadening_type == "Gauss": + filling = 0.5 * (1 - math.erf(x)) + elif broadening_type == "MP1": + filling = 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5) + elif broadening_type == "Cold": + filling = 0.5 * (1 - math.erf(x + 0.5**0.5)) + np.exp(-1 * (x + 0.5**0.5) ** 2) / (2 * np.pi) ** 0.5 + else: + raise NotImplementedError("Have not added other broadening types") + return filling + + def _determine_is_metal(self, tol_partial: float, nspin: int, homo_filling: float, lumo_filling: float) -> bool: + """Return boolean for whether system is metallic. + + Return boolean for whether system is metallic. True if difference in filling in homo and lumo states + exceed 0 and 1 by a given tol_partial parameter. + + Returns: + bool: True if system is metallic + """ + return not (homo_filling / (2 / nspin) > (1 - tol_partial) and lumo_filling / (2 / nspin) < tol_partial) + + def determine_is_metal(self) -> bool | None: + """Determine if the system is a metal based on the fillings of homo and lumo. + + Returns: + bool: True if system is metallic. + """ + tol_partial = 0.01 + if self.has_eigstats: + if self.nspin is not None: + if self.homo_filling is not None: + if self.lumo_filling is not None: + return self._determine_is_metal(tol_partial, self.nspin, self.homo_filling, self.lumo_filling) + raise ValueError("Cannot determine if system is metal - self.lumo_filling undefined") + raise ValueError("Cannot determine if system is metal - self.homo_filling undefined") + raise ValueError("Cannot determine if system is metal - self.nspin undefined") + return None + + def _check_solvation(self) -> bool: + """Check for implicit solvation. + + Returns: + bool: True if calculation used implicit solvation. + """ + return self.fluid is not None + + def write(self) -> None: + """Return an error. + + Raises: + NotImplementedError: There is no need to write a JDFTx out file. + """ + raise NotImplementedError("There is no need to write a JDFTx out file") + + def to_dict(self) -> dict: + """Convert dataclass to dictionary representation. + + Returns: + dict: JDFTXOutfileSlice in dictionary format. + """ + dct = {} + for field in self.__dataclass_fields__: + value = getattr(self, field) + dct[field] = value + + for name, _obj in inspect.getmembers(type(self), lambda o: isinstance(o, property)): + dct[name] = getattr(self, name) + return dct + + # This method is likely never going to be called as all (currently existing) + # attributes of the most recent slice are explicitly defined as a class + # property. However, it is included to reduce the likelihood of errors + # upon future changes to downstream code. + def __getattr__(self, name: str) -> Any: + """Return attribute value. + + Args: + name (str): The name of the attribute. + + Returns: + Any: The value of the attribute. + + Raises: + AttributeError: If the attribute is not found. + """ + if name in self.__dict__: + return self.__dict__[name] + + # Check if the attribute is a property of the class + for cls in inspect.getmro(self.__class__): + if name in cls.__dict__ and isinstance(cls.__dict__[name], property): + return cls.__dict__[name].__get__(self) + + # Check if the attribute is in self.jstrucs + if hasattr(self.jstrucs, name): + return getattr(self.jstrucs, name) + + # If the attribute is not found in either, raise an AttributeError + raise AttributeError(f"{self.__class__.__name__} not found: {name}") + + def __repr__(self) -> str: + """Return string representation. + + Returns: + str: String representation of the JDFTXOutfileSlice. + """ + out_str = f"{self.__class__.__name__}(" + for cls in inspect.getmro(self.__class__): + for key, value in cls.__dict__.items(): + if not key.startswith("_") and (not callable(value) or isinstance(value, property)): + pref = "" + suff = ", \n" + val = repr(getattr(self, key)) + if "jsettings" in key: + pref = "\n " + if key == "jstrucs": + val = "(... JOutStructures object ...)" + out_str += f"{pref}{key}={val}{suff}" + out_str += ")" + return out_str + + def __str__(self) -> str: + """Return string representation. + + Returns: + str: String representation of the JDFTXOutfileSlice. + """ + return pprint.pformat(self) + + +def get_pseudo_read_section_bounds(text: list[str]) -> list[list[int]]: + """Get the boundary line numbers for the pseudopotential read section. + + Args: + text (list[str]): Output of read_file for out file. + + Returns: + list[list[int]]: List of line numbers for the pseudopotential read sections. + """ + start_lines = find_all_key("Reading pseudopotential file", text) + section_bounds = [] + for start_line in start_lines: + bounds = [start_line] + for i in range(start_line, len(text)): + if not len(text[i].strip()): + bounds.append(i) + break + section_bounds.append(bounds) + return section_bounds diff --git a/src/pymatgen/io/jdftx/jelstep.py b/src/pymatgen/io/jdftx/jelstep.py new file mode 100644 index 00000000000..3ce545adbf7 --- /dev/null +++ b/src/pymatgen/io/jdftx/jelstep.py @@ -0,0 +1,627 @@ +"""Module for parsing single SCF step from JDFTx. + +This module contains the JElStep class for parsing single SCF step from a JDFTx out file. + +@mkhorton - this file is ready to review. +""" + +from __future__ import annotations + +import inspect +import pprint +import warnings +from dataclasses import dataclass, field +from typing import Any, ClassVar + +from pymatgen.core.units import Ha_to_eV +from pymatgen.io.jdftx._output_utils import get_colon_var_t1 + +__author__ = "Ben Rich" + + +@dataclass +class JElStep: + """Electronic minimization data for a single SCF step. + + Class object for storing logged electronic minimization data for a single + SCF step. + + Attributes: + opt_type (str | None): The type of electronic minimization step + (almost always ElecMinimize). + etype (str | None): The type of energy component (G, F, or Etot). + nstep (int | None): The SCF step number. + e (float | None): The total electronic energy in eV. + grad_k (float | None): The gradient of the Kohn-Sham energy (along the + line minimization direction). + alpha (float | None): The step length. + linmin (float | None): Normalized line minimization direction / energy + gradient projection (-1 for perfectly opposite, 1 for perfectly aligned). + t_s (float | None): Time in seconds for the SCF step. + mu (float | None): The chemical potential in eV. + nelectrons (float | None): The number of electrons. + abs_magneticmoment (float | None): The absolute magnetic moment. + tot_magneticmoment (float | None): The total magnetic moment. + subspacerotationadjust (float | None): The subspace rotation adjustment factor. + """ + + opt_type: str | None = None + etype: str | None = None + nstep: int | None = None + e: float | None = None + grad_k: float | None = None + alpha: float | None = None + linmin: float | None = None + t_s: float | None = None + mu: float | None = None + nelectrons: float | None = None + abs_magneticmoment: float | None = None + tot_magneticmoment: float | None = None + subspacerotationadjust: float | None = None + converged: bool = False + converged_reason: str | None = None + + @classmethod + def _from_lines_collect(cls, lines_collect: list[str], opt_type: str, etype: str) -> JElStep: + """Return JElStep object. + + Create a JElStep object from a list of lines of text from a JDFTx out + file corresponding to a single SCF step. + + Args: + lines_collect (list[str]): A list of lines of text from a JDFTx out file corresponding to a single SCF step. + opt_type (str): The type of electronic minimization step. + etype (str): The type of energy component. + + Returns: + JElStep: The created JElStep object. + """ + instance = cls() + instance.opt_type = opt_type + instance.etype = etype + _iter_flag = f"{opt_type}: Iter: " + for i, line_text in enumerate(lines_collect): + if instance._is_iter_line(i, line_text, _iter_flag): + instance._read_iter_line(line_text) + elif instance._is_fillings_line(i, line_text): + instance._read_fillings_line(line_text) + elif instance._is_subspaceadjust_line(i, line_text): + instance._read_subspaceadjust_line(line_text) + return instance + + def _is_iter_line(self, i: int, line_text: str, _iter_flag: str) -> bool: + """Return True if opt iter line. + + Return True if the line_text is the start of a log message for a + JDFTx optimization step. + + Args: + i (int): The index of the line in the text slice. + line_text (str): A line of text from a JDFTx out file. + _iter_flag (str): The flag that indicates the start of a log message for a JDFTx optimization step. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx optimization step. + """ + return _iter_flag in line_text + + def _read_iter_line(self, line_text: str) -> None: + """Set class variables iter, E, grad_K, alpha, linmin, t_s. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. + + Args: + line_text (str): A line of text from a JDFTx out file containing the electronic minimization data. + """ + nstep_float = get_colon_var_t1(line_text, "Iter: ") + if isinstance(nstep_float, float): + self.nstep = int(nstep_float) + elif nstep_float is None: + raise ValueError("Could not find nstep in line_text") + self.e = get_colon_var_t1(line_text, f"{self.etype}: ") * Ha_to_eV + self.grad_k = get_colon_var_t1(line_text, "|grad|_K: ") + self.alpha = get_colon_var_t1(line_text, "alpha: ") + self.linmin = get_colon_var_t1(line_text, "linmin: ") + self.t_s = get_colon_var_t1(line_text, "t[s]: ") + + def _is_fillings_line(self, i: int, line_text: str) -> bool: + """Return True if fillings line. + + Return True if the line_text is the start of a log message for a + JDFTx optimization step. + + Args: + i (int): The index of the line in the text slice. + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx optimization step. + """ + return "FillingsUpdate" in line_text + + def _read_fillings_line(self, fillings_line: str) -> None: + """Set class variables mu, nelectrons, magneticmoment. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. + + Args: + fillings_line (str): A line of text from a JDFTx out file containing the electronic + minimization data. + """ + if "FillingsUpdate:" in fillings_line: + self._set_mu(fillings_line) + self._set_nelectrons(fillings_line) + if "magneticMoment" in fillings_line: + self._set_magdata(fillings_line) + else: + raise ValueError("FillingsUpdate string not found") + + def _is_subspaceadjust_line(self, i: int, line_text: str) -> bool: + """Return True if the line_text is the start of a log message for a JDFTx optimization step. + + Args: + i (int): The index of the line in the text slice. + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx optimization step. + """ + return "SubspaceRotationAdjust" in line_text + + def _read_subspaceadjust_line(self, line_text: str) -> None: + """Set class variable subspaceRotationAdjust. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. + + Args: + line_text (str): A line of text from a JDFTx out file containing the electronic + minimization data. + """ + self.subspacerotationadjust = get_colon_var_t1(line_text, "SubspaceRotationAdjust: set factor to") + + def _set_magdata(self, fillings_line: str) -> None: + """Set class variables abs_magneticMoment, tot_magneticMoment. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. + + Args: + fillings_line (str): A line of text from a JDFTx out file containing the electronic + minimization data. + """ + _fillings_line = fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() + self.abs_magneticmoment = get_colon_var_t1(_fillings_line, "Abs: ") + self.tot_magneticmoment = get_colon_var_t1(_fillings_line, "Tot: ") + + def _set_mu(self, fillings_line: str) -> None: + """Set mu class variable. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. + + Args: + fillings_line (str): A line of text from a JDFTx out file containing the electronic + minimization data. + """ + self.mu = get_colon_var_t1(fillings_line, "mu: ") * Ha_to_eV + + def _set_nelectrons(self, fillings_line: str) -> None: + """Set nelectrons class variable. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. + + Args: + fillings_line(str): A line of text from a JDFTx out file containing the electronic minimization data + """ + self.nelectrons = get_colon_var_t1(fillings_line, "nElectrons: ") + + def __str__(self) -> str: + """ + Return string representation of JElStep object. + + Returns: + str: String representation of JElStep object. + """ + return pprint.pformat(self) + + +@dataclass +class JElSteps: + """Class object for series of SCF steps. + + Class object for collecting and storing a series of SCF steps done between + geometric optimization steps. + + Attributes: + opt_type (str | None): The type of electronic minimization step. + etype (str | None): The type of energy component. + iter_flag (str | None): The flag that indicates the start of a log message for a JDFTx optimization step. + converged (bool): True if the SCF steps converged. + converged_reason (str | None): The reason for convergence. + slices (list[JElStep]): A list of JElStep objects. + """ + + opt_type: str | None = None + etype: str | None = None + iter_flag: str | None = None + converged: bool = False + converged_reason: str | None = None + slices: list[JElStep] = field(default_factory=list) + # List of attributes to ignore when getting attributes from the most recent slice specified by _getatr_ignore + _getatr_ignore: ClassVar[list[str]] = [ + "e", + "t_s", + "mu", + "nelectrons", + "subspacerotationadjust", + ] + + @property + def nstep(self) -> int | None: + """Return the nstep attribute of the last JElStep object in the slices. + + The nstep attribute signifies the SCF step number. + + Returns: + int: The nstep attribute of the last JElStep object in the slices, or the number of JElStep objects + if nstep is None. + + Raises: + AttributeError: If there are no JElStep objects in the slices. + """ + if len(self.slices): + if self.slices[-1].nstep is not None: + return self.slices[-1].nstep + warnings.warn("No nstep attribute in JElStep object. Returning number of JElStep objects.", stacklevel=2) + return len(self.slices) - 1 + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @property + def e(self) -> float | None: + """Return total electronic energy. + + Return the e attribute of the last JElStep object in the slices, where e + signifies the total electronic energy in eV. + + Returns: + float: The e attribute of the last JElStep object in the slices. + """ + if len(self.slices): + return self.slices[-1].e + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @property + def grad_k(self) -> float | None: + """Return most recent grad_k. + + Return the grad_k attribute of the last JElStep object in the slices, where + grad_k signifies the gradient of the Kohn-Sham energy (along line minimization direction). + + Returns: + float: The grad_k attribute of the last JElStep object in the slices. + """ + if len(self.slices): + return self.slices[-1].grad_k + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @property + def alpha(self) -> float | None: + """Return most recent alpha. + + Return the alpha attribute of the last JElStep object in the slices, where + alpha signifies the step length in the electronic minimization. + + Returns: + float: The alpha attribute of the last JElStep object in the slices. + """ + if len(self.slices): + return self.slices[-1].alpha + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @property + def linmin(self) -> float | None: + """Return most recent linmin. + + Return the linmin attribute of the last JElStep object in the slices, where + linmin signifies the normalized line minimization direction / energy gradient projection. + + Returns: + float: The linmin attribute of the last JElStep object in the slices. + """ + if len(self.slices): + return self.slices[-1].linmin + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @property + def t_s(self) -> float | None: + """Return most recent t_s. + + Return the t_s attribute of the last JElStep object in the slices, where + t_s signifies the time in seconds for the SCF step. + + Returns: + float: The t_s attribute of the last JElStep object in the slices. + """ + if len(self.slices): + return self.slices[-1].t_s + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @property + def mu(self) -> float | None: + """Return most recent mu. + + Return the mu attribute of the last JElStep object in the slices, where + mu signifies the chemical potential (Fermi level) in eV. + + Returns: + float: The mu attribute of the last JElStep object in the slices. + """ + if len(self.slices): + return self.slices[-1].mu + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @property + def nelectrons(self) -> float | None: + """Return most recent nelectrons. + + Return the nelectrons attribute of the last JElStep object in the slices, where + nelectrons signifies the total number of electrons being evaluated in the SCF step. + + Returns: + float: The nelectrons attribute of the last JElStep object in the slices. + """ + if len(self.slices): + return self.slices[-1].nelectrons + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @property + def abs_magneticmoment(self) -> float | None: + """Return most recent abs_magneticmoment. + + Return the abs_magneticmoment attribute of the last JElStep object in the slices, where + abs_magneticmoment signifies the absolute magnetic moment of the electron density. + + Returns: + float: The abs_magneticmoment attribute of the last JElStep object in the slices. + """ + if len(self.slices): + return self.slices[-1].abs_magneticmoment + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @property + def tot_magneticmoment(self) -> float | None: + """ + Return most recent tot_magneticmoment. + + Return the tot_magneticmoment attribute of the last JElStep object in the slices, where + tot_magneticmoment signifies the total magnetic moment of the electron density. + + Returns: + float: The tot_magneticmoment attribute of the last JElStep object in the slices. + """ + if len(self.slices): + return self.slices[-1].tot_magneticmoment + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @property + def subspacerotationadjust(self) -> float | None: + """Return most recent subspacerotationadjust. + + Return the subspacerotationadjust attribute of the last JElStep object in the slices, where + subspacerotationadjust signifies the amount by which the subspace was rotated in the SCF step. + + Returns: + float: The subspacerotationadjust attribute of the last JElStep object in the slices. + """ + if len(self.slices): + return self.slices[-1].subspacerotationadjust + raise AttributeError("No JElStep objects in JElSteps object slices class variable.") + + @classmethod + def _from_text_slice(cls, text_slice: list[str], opt_type: str = "ElecMinimize", etype: str = "F") -> JElSteps: + """Return JElSteps object. + + Create a JElSteps object from a slice of an out file's text + corresponding to a series of SCF steps. + + Args: + text_slice (list[str]): A slice of text from a JDFTx out file corresponding to a series of SCF steps. + opt_type (str): The type of electronic minimization step. + etype (str): The type of energy component. + """ + line_collections, lines_collect = _gather_JElSteps_line_collections(opt_type, text_slice) + instance = cls() + instance.iter_flag = f"{opt_type}: Iter:" + instance.opt_type = opt_type + instance.etype = etype + instance.slices = [] + for _lines_collect in line_collections: + instance.slices.append(JElStep._from_lines_collect(_lines_collect, opt_type, etype)) + if len(lines_collect): + instance._parse_ending_lines(lines_collect) + lines_collect = [] + return instance + + def _parse_ending_lines(self, ending_lines: list[str]) -> None: + """Parse ending lines. + + Parses the ending lines of text from a JDFTx out file corresponding to + a series of SCF steps. + + Args: + ending_lines (list[str]): The ending lines of text from a JDFTx out file corresponding to a + series of SCF steps. + """ + for i, line in enumerate(ending_lines): + if self._is_converged_line(i, line): + self._read_converged_line(line) + + def _is_converged_line(self, i: int, line_text: str) -> bool: + """Return True if converged line. + + Return True if the line_text is the start of a log message about + convergence for a JDFTx optimization step. + + Args: + i (int): The index of the line in the text slice. + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message about + convergence for a JDFTx optimization step. + """ + return f"{self.opt_type}: Converged" in line_text + + def _read_converged_line(self, line_text: str) -> None: + """Set class variables converged and converged_reason. + + Args: + line_text (str): A line of text from a JDFTx out file containing a message about + convergence for a JDFTx optimization step. + """ + self.converged = True + self.converged_reason = line_text.split("(")[1].split(")")[0].strip() + + # This method is likely never going to be called as all (currently existing) + # attributes of the most recent slice are explicitly defined as a class + # property. However, it is included to reduce the likelihood of errors + # upon future changes to downstream code. + def __getattr__(self, name: str) -> Any: + """Return attribute value. + + Args: + name (str): The name of the attribute. + + Returns: + Any: The value of the attribute. + + Raises: + AttributeError: If the attribute is not found. + """ + if name in self.__dict__: + return self.__dict__[name] + + # Check if the attribute is a property of the class + for cls in inspect.getmro(self.__class__): + if name in cls.__dict__ and isinstance(cls.__dict__[name], property): + return cls.__dict__[name].__get__(self) + + # Check if the attribute is in self.jstrucs + if hasattr(self.slices[-1], name): + return getattr(self.slices[-1], name) + + # If the attribute is not found in either, raise an AttributeError + raise AttributeError(f"{self.__class__.__name__} not found: {name}") + + def __getitem__(self, key: int | str) -> JElStep | Any: + """Return item. + + Return the value of an item. + + Parameters + ---------- + key: int | str + The key of the item + + Returns + ------- + val + The value of the item + """ + val = None + if type(key) is int: + val = self._getitem_int(key) + if type(key) is str: + val = self._getitem_str(key) + return val + + def _getitem_int(self, key: int) -> JElStep: + """Return JElStep object. + + Return the JElStep object at the key index. + + Parameters + ---------- + key: int + The index of the JElStep object + + Returns + ------- + JElStep: JElStep + The JElStep object at the key index + """ + return self.slices[key] + + def _getitem_str(self, key: str) -> Any: + """Return attribute value. + + Return the value of an attribute. + + Parameters + ---------- + key: str + The name of the attribute + + Returns + ------- + value + The value of the attribute + """ + return getattr(self, key) + + def __len__(self) -> int: + """Return length of JElSteps object. + + Returns the number of SCF steps in the JElSteps object. + + Returns + ------- + length: int + The number of SCF steps in the JElSteps object + """ + return len(self.slices) + + def __str__(self) -> str: + """Return string representation of JElSteps object. + + Returns + ------- + str: str + String representation of JElSteps object + """ + return pprint.pformat(self) + + +def _gather_JElSteps_line_collections(opt_type: str, text_slice: list[str]) -> tuple[list[list[str]], list[str]]: + """Gather line collections for JElSteps initialization. + + Gathers list of line lists where each line list initializes a JElStep object, + and the remaining lines that do not initialize a JElStep object are used + for initialization unique to the JElSteps object. + + Args: + opt_type (str): The type of electronic minimization step. + text_slice (list[str]): A slice of text from a JDFTx out file corresponding to a series of SCF steps. + + Returns: + tuple: A tuple containing: + line_collections (list[list[str]]): A list of lists of lines of text from a JDFTx out file + corresponding to a single SCF step. + lines_collect (list[str]): A list of lines of text from a JDFTx out file corresponding to a single SCF step. + """ + lines_collect = [] + line_collections = [] + _iter_flag = f"{opt_type}: Iter:" + for line_text in text_slice: + if len(line_text.strip()): + lines_collect.append(line_text) + if _iter_flag in line_text: + line_collections.append(lines_collect) + lines_collect = [] + else: + break + return line_collections, lines_collect diff --git a/src/pymatgen/io/jdftx/jminsettings.py b/src/pymatgen/io/jdftx/jminsettings.py new file mode 100644 index 00000000000..dce5be21304 --- /dev/null +++ b/src/pymatgen/io/jdftx/jminsettings.py @@ -0,0 +1,103 @@ +"""Store generic minimization settings read from a JDFTx out file. + +This module contains the JMinSettings class for storing generic minimization +and mutants for storing specific minimization settings read from a JDFTx out +file. + +@mkhorton - this file is ready to review. +""" + +from __future__ import annotations + +import pprint +from dataclasses import dataclass +from typing import Any + + +@dataclass +class JMinSettings: + """Store generic minimization settings read from a JDFTx out file. + + Store generic minimization settings read from a JDFTx out file. + """ + + params: dict[str, Any] | None = None + + def __init__( + self, + params: dict[str, Any] | None = None, + ) -> None: + """Initialize a generic JMinSettings class. + + Args: + params (dict[str, Any] | None): A dictionary of minimization settings. + """ + self.params = None if params is None else dict(params) + + def __str__(self) -> str: + """Return a string representation of the minimization settings.""" + return pprint.pformat(self) + + +@dataclass +class JMinSettingsElectronic(JMinSettings): + """JMInSettings mutant for electronic minimization settings. + + A class for storing electronic minimization settings read from a JDFTx out file. + """ + + start_flag: str = "electronic-minimize" + + def __init__( + self, + params: dict[str, Any] | None = None, + ) -> None: + super().__init__(params=params) + + +@dataclass +class JMinSettingsFluid(JMinSettings): + """JMInSettings mutant for fluid minimization settings. + + A class for storing fluid minimization settings read from a JDFTx out file. + """ + + start_flag: str = "fluid-minimize" + + def __init__( + self, + params: dict[str, Any] | None = None, + ) -> None: + super().__init__(params=params) + + +@dataclass +class JMinSettingsLattice(JMinSettings): + """JMInSettings mutant for lattice minimization settings. + + A class for storing lattice minimization settings read from a JDFTx out file. + """ + + start_flag: str = "lattice-minimize" + + def __init__( + self, + params: dict[str, Any] | None = None, + ) -> None: + super().__init__(params=params) + + +@dataclass +class JMinSettingsIonic(JMinSettings): + """JMInSettings mutant for ionic minimization settings. + + A class for storing ionic minimization settings read from a JDFTx out file. + """ + + start_flag: str = "ionic-minimize" + + def __init__( + self, + params: dict[str, Any] | None = None, + ) -> None: + super().__init__(params=params) diff --git a/src/pymatgen/io/jdftx/joutstructure.py b/src/pymatgen/io/jdftx/joutstructure.py new file mode 100644 index 00000000000..fc255719f17 --- /dev/null +++ b/src/pymatgen/io/jdftx/joutstructure.py @@ -0,0 +1,898 @@ +"""Class object for storing a single JDFTx geometric optimization step. + +A mutant of the pymatgen Structure class for flexibility in holding JDFTx. + +@mkhorton - this file is ready to review. +""" + +from __future__ import annotations + +import inspect +import pprint +from typing import Any, ClassVar + +import numpy as np + +from pymatgen.core.structure import Lattice, Structure +from pymatgen.core.units import Ha_to_eV, bohr_to_ang +from pymatgen.io.jdftx._output_utils import ( + _brkt_list_of_3x3_to_nparray, + correct_geom_opt_type, + get_colon_var_t1, + is_lowdin_start_line, +) +from pymatgen.io.jdftx.jelstep import JElSteps + +__author__ = "Ben Rich" + + +class JOutStructure(Structure): + """Class object for storing a single JDFTx optimization step. + + A mutant of the pymatgen Structure class for flexibility in holding JDFTx + optimization data. + """ + + opt_type: str | None = None + etype: str | None = None + eopt_type: str | None = None + emin_flag: str | None = None + ecomponents: dict | None = None + elecmindata: JElSteps | None = None + stress: np.ndarray | None = None + strain: np.ndarray | None = None + nstep: int | None = None + e: float | None = None + grad_k: float | None = None + alpha: float | None = None + linmin: float | None = None + t_s: float | None = None + geom_converged: bool = False + geom_converged_reason: str | None = None + line_types: ClassVar[list[str]] = [ + "emin", + "lattice", + "strain", + "stress", + "posns", + "forces", + "ecomp", + "lowdin", + "opt", + ] + selective_dynamics: list[int] | None = None + + @property + def mu(self) -> float | None: + """Return the chemical potential. + + Returns: + float: The chemical potential (Fermi level) in eV. + """ + if self.elecmindata is not None: + return self.elecmindata.mu + return None + + @property + def nelectrons(self) -> float | None: + """Return the number of electrons. + + Returns: + float: The total number of electrons in the electron density. + """ + if self.elecmindata is not None: + return self.elecmindata.nelectrons + return None + + @property + def abs_magneticmoment(self) -> float | None: + """Return the absolute magnetic moment. + + Returns: + float: The absolute magnetic moment of the electron density. + """ + if self.elecmindata is not None: + return self.elecmindata.abs_magneticmoment + return None + + @property + def tot_magneticmoment(self) -> float | None: + """Return the total magnetic moment. + + Returns: + float: The total magnetic moment of the electron density. + """ + if self.elecmindata is not None: + return self.elecmindata.tot_magneticmoment + return None + + @property + def elec_nstep(self) -> int | None: + """Return the most recent electronic step number. + + Returns: + int: The nstep property of the electronic minimization data, where + nstep corresponds to the SCF step number. + """ + if self.elecmindata is not None: + return self.elecmindata.nstep + return None + + @property + def elec_e(self) -> int | None: + """Return the most recent electronic energy. + + Returns: + float: The e property of the electronic minimization, where e corresponds + to the energy of the system's "etype". + """ + if self.elecmindata is not None: + return self.elecmindata.e + return None + + @property + def elec_grad_k(self) -> float | None: + """Return the most recent electronic grad_k. + + Returns: + float: The most recent electronic grad_k, where grad_k here corresponds + to the gradient of the electronic density along the most recent line minimization. + """ + if self.elecmindata is not None: + return self.elecmindata.grad_k + return None + + @property + def elec_alpha(self) -> float | None: + """Return the most recent electronic alpha. + + Returns: + float: The most recent electronic alpha, where alpha here corresponds to the + step size of the most recent SCF step along the line minimization. + """ + if self.elecmindata is not None: + return self.elecmindata.alpha + return None + + @property + def elec_linmin(self) -> float | None: + """Return the most recent electronic linmin. + + Returns: + float: The most recent electronic linmin, where linmin here corresponds to + the normalized alignment projection of the electronic energy gradient to + the line minimization direction. (-1 perfectly anti-aligned, 0 orthogonal, 1 perfectly aligned) + """ + if self.elecmindata is not None: + return self.elecmindata.linmin + return None + + @property + def charges(self) -> np.ndarray | None: + """Return the Lowdin charges. + + Returns: + np.ndarray: The Lowdin charges of the atoms in the system. + """ + if "charges" not in self.site_properties: + return None + return self.site_properties["charges"] + + @charges.setter + def charges(self, charges: np.ndarray | None) -> None: + """Set the Lowdin charges. + + Args: + charges (np.ndarray): The Lowdin charges of the atoms in the system. + """ + if charges is not None: + self.add_site_property("charges", list(charges)) + elif "charges" in self.site_properties: + self.remove_site_property("charges") + + @property + def magnetic_moments(self) -> np.ndarray | None: + """Return the magnetic moments. + + Returns: + np.ndarray: The magnetic moments of the atoms in the system. + """ + if "magmom" not in self.site_properties: + return None + return self.site_properties["magmom"] + + @magnetic_moments.setter + def magnetic_moments(self, magnetic_moments: np.ndarray) -> None: + """Set the magnetic moments. + + Args: + magnetic_moments (np.ndarray): The magnetic moments of the atoms in the system. + """ + if magnetic_moments is not None: + self.add_site_property("magmom", list(magnetic_moments)) + elif "magmom" in self.site_properties: + self.remove_site_property("magmom") + + def __init__( + self, + lattice: np.ndarray, + species: list[str], + coords: list[np.ndarray], + site_properties: dict[str, list], + ) -> None: + super().__init__( + lattice=lattice, + species=species, + coords=coords, + site_properties=site_properties, + ) + + @classmethod + def _from_text_slice( + cls, + text_slice: list[str], + eopt_type: str = "ElecMinimize", + opt_type: str = "IonicMinimize", + emin_flag: str = "---- Electronic minimization -------", + init_structure: Structure | None = None, + ) -> JOutStructure: + """ + Return JOutStructure object. + + Create a JAtoms object from a slice of an out file's text corresponding + to a single step of a native JDFTx optimization. + + Args: + text_slice (list[str]): A slice of text from a JDFTx out file corresponding to a single + optimization step / SCF cycle. + eopt_type (str): The type of electronic minimization step. + opt_type (str): The type of optimization step. + emin_flag (str): The flag that indicates the start of a log message for a JDFTx + optimization step. + + Returns: + JOutStructure: The created JOutStructure object. + """ + if init_structure is None: + instance = cls(lattice=np.eye(3), species=[], coords=[], site_properties={}) + else: + instance = cls( + lattice=init_structure.lattice.matrix, + species=init_structure.species, + coords=init_structure.cart_coords, + site_properties=init_structure.site_properties, + ) + if opt_type not in ["IonicMinimize", "LatticeMinimize"]: + opt_type = correct_geom_opt_type(opt_type) + instance.eopt_type = eopt_type + instance.opt_type = opt_type + instance.emin_flag = emin_flag + line_collections = instance._init_line_collections() + line_collections = instance._gather_line_collections(line_collections, text_slice) + + # ecomponents needs to be parsed before emin to set etype + instance._parse_ecomp_lines(line_collections["ecomp"]["lines"]) + instance._parse_emin_lines(line_collections["emin"]["lines"]) + # Lattice must be parsed before posns/forces in case of direct + # coordinates + instance._parse_lattice_lines(line_collections["lattice"]["lines"]) + instance._parse_posns_lines(line_collections["posns"]["lines"]) + instance._parse_forces_lines(line_collections["forces"]["lines"]) + # Strain and stress can be parsed in any order + instance._parse_strain_lines(line_collections["strain"]["lines"]) + instance._parse_stress_lines(line_collections["stress"]["lines"]) + # Lowdin must be parsed after posns + instance._parse_lowdin_lines(line_collections["lowdin"]["lines"]) + # Opt line must be parsed after ecomp + instance._parse_opt_lines(line_collections["opt"]["lines"]) + + # In case of single-point calculation + if instance.e is None: # This doesn't defer to elecmindata.e due to the existence of a class variable e + if instance.etype is not None: + if instance.ecomponents is not None: + if instance.etype in instance.ecomponents: + instance.e = instance.ecomponents[instance.etype] + elif instance.elecmindata is not None: + instance.e = instance.elecmindata.e + else: + raise ValueError("Could not determine total energy due to lack of elecmindata") + else: + raise ValueError("Could not determine total energy due to lack of ecomponents") + else: + raise ValueError("Could not determine total energy due to lack of etype") + + return instance + + def _init_line_collections(self) -> dict: + """Initialize line collection dict. + + Initialize a dictionary of line collections for each type of line in a + JDFTx out file. + + Returns: + dict: A dictionary of line collections for each type of line in a JDFTx + out file. + """ + line_collections = {} + for line_type in self.line_types: + line_collections[line_type] = { + "lines": [], + "collecting": False, + "collected": False, + } + return line_collections + + def _gather_line_collections(self, line_collections: dict, text_slice: list[str]) -> dict: + """Gather line collections. + + Gather lines of text from a JDFTx out file into a dictionary of line collections. + + Args: + line_collections (dict): A dictionary of line collections for each type of line in a JDFTx + out file. Assumed pre-initialized (there exists sdict["lines"]: list[str], + sdict["collecting"]: bool, sdict["collected"]: bool for every sdict = line_collections[line_type]). + text_slice (list[str]): A slice of text from a JDFTx out file corresponding to a single + optimization step / SCF cycle. + """ + for line in text_slice: + read_line = False + for line_type in line_collections: + sdict = line_collections[line_type] + if sdict["collecting"]: + lines, getting, got = self._collect_generic_line(line, sdict["lines"]) + sdict["lines"] = lines + sdict["collecting"] = getting + sdict["collected"] = got + read_line = True + break + if not read_line: + for line_type in line_collections: + if (not line_collections[line_type]["collected"]) and self._is_generic_start_line(line, line_type): + line_collections[line_type]["collecting"] = True + line_collections[line_type]["lines"].append(line) + break + return line_collections + + def _is_emin_start_line(self, line_text: str) -> bool: + """Return True if emin start line. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Args: + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx + optimization step. + """ + if self.emin_flag is None: + raise ValueError("emin_flag is not set") + return self.emin_flag in line_text + + def _is_opt_start_line(self, line_text: str) -> bool: + """Return True if opt start line. + + Args: + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx optimization step. + """ + is_line = f"{self.opt_type}:" in line_text + return is_line and "Iter:" in line_text + + def _get_etype_from_emin_lines(self, emin_lines: list[str]) -> str | None: + """Return energy type string. + + Return the type of energy from the electronic minimization data of a + JDFTx out file. + + Args: + emin_lines (list[str]): A list of lines of text from a JDFTx out file containing the + electronic minimization data. + + Returns: + str: The type of energy from the electronic minimization data of a JDFTx + out file. + """ + etype = None + for line in emin_lines: + if "F:" in line: + etype = "F" + break + if "G:" in line: + etype = "G" + break + # If not F or G, most likely given as Etot + if etype is None: + for line in emin_lines: + if "Etot:" in line: + etype = "Etot" + break + # Used as last-case scenario as the ordering of after needs + # to be checked by reading through the source code (TODO) + if etype is None: + for line in emin_lines: + if "Iter:" in line: + # Assume line will have etype in "... Iter: n : num ..." + etype = line.split("Iter:")[1].split(":")[0].strip().split()[-1].strip() + return etype + + def _set_etype_from_emin_lines(self, emin_lines: list[str]) -> None: + """Set etype class variable. + + Set the type of energy from the electronic minimization data of a + JDFTx out file. + + Args: + emin_lines (list[str]): A list of lines of text from a JDFTx out file containing the + electronic minimization data. + """ + self.etype = self._get_etype_from_emin_lines(emin_lines) + + def _parse_emin_lines(self, emin_lines: list[str]) -> None: + """Parse electronic minimization lines. + + Args: + emin_lines (list[str]): A list of lines of text from a JDFTx out file containing the + electronic minimization data. + """ + if len(emin_lines): + if self.etype is None: + self._set_etype_from_emin_lines(emin_lines) + self.elecmindata = JElSteps._from_text_slice(emin_lines, opt_type=self.eopt_type, etype=self.etype) + + def _parse_lattice_lines(self, lattice_lines: list[str]) -> None: + """Parse lattice lines. + + Args: + lattice_lines (list[str]): A list of lines of text from a JDFTx out file containing the + lattice vectors. Collects the lattice matrix "r" as a 3x3 numpy array first + in column-major order (vec i = r[:,i]), then transposes it to row-major + order (vec i = r[i,:]) and converts from Bohr to Angstroms. + """ + r = None + if len(lattice_lines): + r = _brkt_list_of_3x3_to_nparray(lattice_lines, i_start=2) + r = r.T * bohr_to_ang + self.lattice = Lattice(r) + + def _parse_strain_lines(self, strain_lines: list[str]) -> None: + """Parse strain lines. + + Args: + strain_lines (list[str]): A list of lines of text from a JDFTx out file containing the + strain tensor. Converts from column-major to row-major order. + """ + st = None + if len(strain_lines): + st = _brkt_list_of_3x3_to_nparray(strain_lines, i_start=1) + st = st.T + self.strain = st + + def _parse_stress_lines(self, stress_lines: list[str]) -> None: + """Parse stress lines. + + Parse the lines of text corresponding to the stress tensor of a + JDFTx out file and converts from Ha/Bohr^3 to eV/Ang^3. + + Args: + stress_lines (list[str]): A list of lines of text from a JDFTx out file containing the + stress tensor. + """ + # TODO: Lattice optimizations dump stress in cartesian coordinates in units + # "[Eh/a0^3]" (Hartree per bohr cubed). Check if this changes for direct + # coordinates. + st = None + if len(stress_lines): + st = _brkt_list_of_3x3_to_nparray(stress_lines, i_start=1) + st = st.T + st *= Ha_to_eV / (bohr_to_ang**3) + self.stress = st + + def _parse_posns_lines(self, posns_lines: list[str]) -> None: + """Parse positions lines. + + Parse the lines of text corresponding to the positions of a + JDFTx out file. + + Args: + posns_lines (list[str]): A list of lines of text from a JDFTx out file. + Collected lines will start with the string "# Ionic positions in ..." + (specifying either cartesian or direct coordinates), followed by a line + for each ion (atom) in the format "ion_name x y z sd", where ion_name is + the name of the element, and sd is a flag indicating whether the ion is + excluded from optimization (1) or not (0). + """ + if len(posns_lines): + self.remove_sites(list(range(len(self.species)))) + natoms = len(posns_lines) - 1 + coords_type = posns_lines[0].split("positions in")[1] + coords_type = coords_type.strip().split()[0].strip() + posns: list[np.ndarray] = [] + names: list[str] = [] + selective_dynamics: list[int] = [] + for i in range(natoms): + line = posns_lines[i + 1] + name = line.split()[1].strip() + posn = np.array([float(x.strip()) for x in line.split()[2:5]]) + sd = int(line.split()[5]) + names.append(name) + posns.append(posn) + selective_dynamics.append(sd) + posns = np.array(posns) + if coords_type.lower() != "cartesian": + posns = np.dot(posns, self.lattice.matrix) + else: + posns *= bohr_to_ang + for i in range(natoms): + self.append(species=names[i], coords=posns[i], coords_are_cartesian=True) + self.selective_dynamics = selective_dynamics + + def _parse_forces_lines(self, forces_lines: list[str]) -> None: + """Parse forces lines. + + Args: + forces_lines (list[str]): A list of lines of text from a JDFTx out file containing the forces. + """ + if len(forces_lines): + natoms = len(forces_lines) - 1 + coords_type = forces_lines[0].split("Forces in")[1] + coords_type = coords_type.strip().split()[0].strip() + forces = [] + for i in range(natoms): + line = forces_lines[i + 1] + force = np.array([float(x.strip()) for x in line.split()[2:5]]) + forces.append(force) + forces = np.array(forces) + if coords_type.lower() != "cartesian": + # TODO: Double check if forces are ever actually given in direct coordinates. + forces = np.dot(forces, self.lattice.matrix) + else: + forces *= 1 / bohr_to_ang + forces *= Ha_to_eV + self.forces = forces + + def _parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: + """Parse energy component lines. + + Parse the lines of text corresponding to the energy components of a + JDFTx out file. + + Args: + ecomp_lines (list[str]): A list of lines of text from a JDFTx out file. All lines will either be + the header line, a break line of only "...---...", or a line of the form + "component = value" where component is the name of the energy component + and value is the value of the energy component in Hartrees. + """ + self.ecomponents = {} + key = None + for line in ecomp_lines: + if " = " in line: + lsplit = line.split(" = ") + key = lsplit[0].strip() + val = float(lsplit[1].strip()) + self.ecomponents[key] = val * Ha_to_eV + if key is not None and (self.etype is None) and (key in ["F", "G"]): + self.etype = key + + def _parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: + """Parse Lowdin lines. + + Parse the lines of text corresponding to a Lowdin population analysis + in a JDFTx out file. + + Args: + lowdin_lines (list[str]): A list of lines of text from a JDFTx out file. + """ + charges_dict: dict[str, list[float]] = {} + moments_dict: dict[str, list[float]] = {} + for line in lowdin_lines: + if _is_charges_line(line): + charges_dict = self._parse_lowdin_line(line, charges_dict) + elif _is_magnetic_moments_line(line): + moments_dict = self._parse_lowdin_line(line, moments_dict) + names = [s.name for s in self.species] + charges = None + moments = None + if len(charges_dict): + charges = np.zeros(len(names)) + for el in charges_dict: + idcs = [int(i) for i in range(len(names)) if names[i] == el] + for i, idx in enumerate(idcs): + charges[idx] += charges_dict[el][i] + if len(moments_dict): + moments = np.zeros(len(names)) + for el in moments_dict: + idcs = [i for i in range(len(names)) if names[i] == el] + for i, idx in enumerate(idcs): + moments[idx] += moments_dict[el][i] + self.charges = charges + self.magnetic_moments = moments + + def _parse_lowdin_line(self, lowdin_line: str, lowdin_dict: dict[str, list[float]]) -> dict[str, list[float]]: + """Parse Lowdin line. + + Parse a line of text from a JDFTx out file corresponding to a + Lowdin population analysis. + + Args: + lowdin_line (str): A line of text from a JDFTx out file. + lowdin_dict (dict[str, list[float]]): A dictionary of Lowdin population analysis data. + + Returns: + dict[str, list[float]]: A dictionary of Lowdin population analysis data. + """ + tokens = [v.strip() for v in lowdin_line.strip().split()] + name = tokens[2] + vals = [float(x) for x in tokens[3:]] + lowdin_dict[name] = vals + return lowdin_dict + + def _is_opt_conv_line(self, line_text: str) -> bool: + """Return True if line_text is geom opt convergence line. + + Return True if the line_text is the end of a JDFTx optimization step. + + Args: + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the end of a JDFTx optimization step. + """ + return f"{self.opt_type}: Converged" in line_text + + def _parse_opt_lines(self, opt_lines: list[str]) -> None: + """Parse optimization lines. + + Parse the lines of text corresponding to the optimization step of a + JDFTx out file. + + Args: + opt_lines (list[str]): A list of lines of text from a JDFTx out file. + """ + if len(opt_lines): + for line in opt_lines: + if self._is_opt_start_line(line): + nstep = int(get_colon_var_t1(line, "Iter:")) + self.nstep = nstep + en = get_colon_var_t1(line, f"{self.etype}:") + self.e = en * Ha_to_eV + grad_k = get_colon_var_t1(line, "|grad|_K: ") + self.grad_k = grad_k + alpha = get_colon_var_t1(line, "alpha: ") + self.alpha = alpha + linmin = get_colon_var_t1(line, "linmin: ") + self.linmin = linmin + t_s = get_colon_var_t1(line, "t[s]: ") + self.t_s = t_s + elif self._is_opt_conv_line(line): + self.geom_converged = True + self.geom_converged_reason = line.split("(")[1].split(")")[0].strip() + + def _is_generic_start_line(self, line_text: str, line_type: str) -> bool: + """Return True if the line_text is start of line_type log message. + + Return True if the line_text is the start of a section of the + JDFTx out file corresponding to the line_type. + + Args: + line_text (str): A line of text from a JDFTx out file. + line_type (str): The type of line to check for. + + Returns: + bool: True if the line_text is the start of a section of the + JDFTx out file. + """ + if line_type == "lowdin": + return is_lowdin_start_line(line_text) + if line_type == "opt": + return self._is_opt_start_line(line_text) + if line_type == "ecomp": + return _is_ecomp_start_line(line_text) + if line_type == "forces": + return _is_forces_start_line(line_text) + if line_type == "posns": + return _is_posns_start_line(line_text) + if line_type == "stress": + return _is_stress_start_line(line_text) + if line_type == "strain": + return _is_strain_start_line(line_text) + if line_type == "lattice": + return _is_lattice_start_line(line_text) + if line_type == "emin": + return self._is_emin_start_line(line_text) + raise ValueError(f"Unrecognized line type {line_type}") + + def _collect_generic_line(self, line_text: str, generic_lines: list[str]) -> tuple[list[str], bool, bool]: + """Collect generic log line. + + Collect a line of text into a list of lines if the line is not empty, + and otherwise updates the collecting and collected flags. + + Args: + line_text (str): A line of text from a JDFTx out file. + generic_lines (list[str]): A list of lines of text of the same type. + + Returns: + tuple: A tuple containing: + - generic_lines (list[str]): A list of lines of text of the same type. + - collecting (bool): True if the line_text is not empty. + - collected (bool): True if the line_text is empty (end of section). + """ + collecting = True + collected = False + if not len(line_text.strip()): + collecting = False + collected = True + else: + generic_lines.append(line_text) + return generic_lines, collecting, collected + + # This method is likely never going to be called as all (currently existing) + # attributes of the most recent slice are explicitly defined as a class + # property. However, it is included to reduce the likelihood of errors + # upon future changes to downstream code. + def __getattr__(self, name: str) -> Any: + """Return attribute value. + + Args: + name (str): The name of the attribute. + + Returns: + Any: The value of the attribute. + """ + # Only works for actual attributes of the class + if name in self.__dict__: + return self.__dict__[name] + + # Extended for properties + for cls in inspect.getmro(self.__class__): + if name in cls.__dict__ and isinstance(cls.__dict__[name], property): + return cls.__dict__[name].__get__(self) + + # Check if the attribute is in self.jstrucs + if hasattr(self.elecmindata, name): + return getattr(self.elecmindata, name) + + # If the attribute is not found in either, raise an AttributeError + raise AttributeError(f"{self.__class__.__name__} not found: {name}") + + # TODO: Add string representation for JOutStructure-specific meta-data + # This method currently only returns the Structure Summary as inherited from + # the pymatgen Structure class. + def __str__(self) -> str: + """Return string representation. + + Returns: + str: A string representation of the JOutStructure object. + """ + return pprint.pformat(self) + + +def _is_stress_start_line(line_text: str) -> bool: + """Return True if the line_text is the start of stress log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Args: + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx + optimization step. + """ + return "# Stress tensor in" in line_text + + +def _is_strain_start_line(line_text: str) -> bool: + """Return True if the line_text is the start of strain log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Args: + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx + optimization step. + """ + return "# Strain tensor in" in line_text + + +def _is_posns_start_line(line_text: str) -> bool: + """Return True if the line_text is the start of posns log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Args: + line_text (str): A line of text from a JDFTx out file containing the positions of atoms. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx optimization step. + """ + return "# Ionic positions" in line_text + + +def _is_ecomp_start_line(line_text: str) -> bool: + """Return True if the line_text is the start of ecomp log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Args: + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx + optimization step. + """ + return "# Energy components" in line_text + + +def _is_charges_line(line_text: str) -> bool: + """Return True if the line_text is start of charges log message. + + Return True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population analysis. + + Args: + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population. + """ + return "oxidation-state" in line_text + + +def _is_magnetic_moments_line(line_text: str) -> bool: + """Return True if the line_text is start of moments log message. + + Return True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population analysis. + + Args: + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population. + """ + return "magnetic-moments" in line_text + + +def _is_forces_start_line(line_text: str) -> bool: + """Return True if the line_text is the start of forces log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Args: + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx + optimization step. + """ + return "# Forces in" in line_text + + +def _is_lattice_start_line(line_text: str) -> bool: + """Return True if the line_text is the start of lattice log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Args: + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message for a JDFTx + optimization step. + """ + return "# Lattice vectors:" in line_text diff --git a/src/pymatgen/io/jdftx/joutstructures.py b/src/pymatgen/io/jdftx/joutstructures.py new file mode 100644 index 00000000000..b3b329ce628 --- /dev/null +++ b/src/pymatgen/io/jdftx/joutstructures.py @@ -0,0 +1,688 @@ +"""Module for JOutStructures class. + +This module contains the JOutStructures class for storing a series of +JOutStructure. + +@mkhorton - this file is ready to review. +""" + +from __future__ import annotations + +import inspect +import pprint +from dataclasses import dataclass, field +from typing import TYPE_CHECKING, Any + +import numpy as np + +from pymatgen.core.structure import Structure +from pymatgen.core.units import bohr_to_ang +from pymatgen.io.jdftx._output_utils import correct_geom_opt_type, is_lowdin_start_line + +if TYPE_CHECKING: + from pymatgen.io.jdftx.jelstep import JElSteps +from pymatgen.io.jdftx._output_utils import find_first_range_key +from pymatgen.io.jdftx.joutstructure import JOutStructure + +__author__ = "Ben Rich" + + +@dataclass +class JOutStructures: + """ + Class for storing a series of JStructure objects. + + A class for storing a series of JStructure objects. + + Attributes: + out_slice_start_flag (str): The string that marks the beginning of the portion of an out file slice + that contains data for a JOutStructures object. + """ + + out_slice_start_flag = "-------- Electronic minimization -----------" + opt_type: str | None = None + geom_converged: bool = False + geom_converged_reason: str | None = None + elec_converged: bool = False + elec_converged_reason: str | None = None + _t_s: float | None = None + slices: list[JOutStructure] = field(default_factory=list) + + @classmethod + def _from_out_slice(cls, out_slice: list[str], opt_type: str = "IonicMinimize") -> JOutStructures: + """ + Return JStructures object. + + Create a JStructures object from a slice of an out file's text + corresponding to a single JDFTx call. + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx). + + Returns: + JOutStructures: The created JOutStructures object. + """ + instance = cls() + if opt_type not in ["IonicMinimize", "LatticeMinimize"]: + opt_type = correct_geom_opt_type(opt_type) + instance.opt_type = opt_type + start_idx = _get_joutstructures_start_idx(out_slice) + init_struc = instance._get_init_structure(out_slice[:start_idx]) + instance._set_joutstructure_list(out_slice[start_idx:], init_structure=init_struc) + if instance.opt_type is None and len(instance) > 1: + raise Warning("iter type interpreted as single-point calculation, but multiple structures found") + instance._check_convergence() + return instance + + # TODO: This currently returns the most recent t_s, which is not at all helpful. + # Correct this to be the total time in seconds for the series of structures. + @property + def t_s(self) -> float | None: + """Return time of calculation. + + Returns: + float: The total time in seconds for the calculation. + """ + if self._t_s is not None: + return self._t_s + if len(self): + if (self.opt_type in ["single point", None]) and (isinstance(self[-1].elecmindata[-1].t_s, float)): + self._t_s = self[-1].elecmindata[-1].t_s + elif isinstance(self[-1].t_s, float): + self._t_s = self[-1].t_s + else: + raise AttributeError("t_s not set in most recent JOutStructure") + return self._t_s + + ########################################################################### + # Properties inherited from most recent JOutStructure + ########################################################################### + + @property + def etype(self) -> str | None: + """ + Return etype from most recent JOutStructure. + + Returns: + str | None: etype from most recent JOutStructure, where etype corresponds to the string + representation of the ensemble potential - (ie "F" for Helmholtz, "G" for Grand-Canonical Potential). + """ + if len(self.slices): + return self.slices[-1].etype + raise AttributeError("Property etype inaccessible due to empty slices class field") + + @property + def eopt_type(self) -> str | None: + """ + Return eopt_type from most recent JOutStructure. + + Returns: + str | None: eopt_type from most recent JOutStructure, where eopt_type corresponds to the + JDFTx string representation for the minimization program used to minimize the electron density. + """ + if len(self.slices): + return self.slices[-1].eopt_type + raise AttributeError("Property eopt_type inaccessible due to empty slices class field") + + @property + def emin_flag(self) -> str | None: + """ + Return emin_flag from most recent JOutStructure. + + Returns: + str | None: emin_flag from most recent JOutStructure, where emin_flag corresponds to the + flag string used to mark the beginning of a section of the out file containing the + data to construct a JOutStructure object. + """ + if len(self.slices): + return self.slices[-1].emin_flag + raise AttributeError("Property emin_flag inaccessible due to empty slices class field") + + @property + def ecomponents(self) -> dict | None: + """ + Return ecomponents from most recent JOutStructure. + + Returns: + dict | None: ecomponents from most recent JOutStructure, where ecomponents is a dictionary + mapping string representation of system energy types to their values in eV. + """ + if len(self.slices): + return self.slices[-1].ecomponents + raise AttributeError("Property ecomponents inaccessible due to empty slices class field") + + @property + def elecmindata(self) -> JElSteps | None: + """ + Return elecmindata from most recent JOutStructure. + + Returns: + JElSteps | None: elecmindata from most recent JOutStructure, where elecmindata is a JElSteps object + created to hold electronic minimization data on the electronic density for this JOutStructure. + """ + if len(self.slices): + return self.slices[-1].elecmindata + raise AttributeError("Property elecmindata inaccessible due to empty slices class field") + + # TODO: Figure out how JDFTx defines the equilibrium lattice parameters and + # incorporate into this docstring. + @property + def stress(self) -> np.ndarray | None: + """ + Return stress from most recent JOutStructure. + + Returns: + np.ndarray | None: stress from most recent JOutStructure, where stress is the 3x3 unitless + stress tensor. + """ + if len(self.slices): + return self.slices[-1].stress + raise AttributeError("Property stress inaccessible due to empty slices class field") + + @property + def strain(self) -> np.ndarray | None: + """ + Return strain from most recent JOutStructure. + + Returns: + np.ndarray | None: strain from most recent JOutStructure, where strain is the 3x3 strain + tensor in units eV/A^3. + """ + if len(self.slices): + return self.slices[-1].strain + raise AttributeError("Property strain inaccessible due to empty slices class field") + + @property + def nstep(self) -> int | None: + """ + Return nstep from most recent JOutStructure. + + Returns: + int | None: nstep from most recent JOutStructure, where nstep corresponds to the step + number of the geometric optimization. + """ + if len(self.slices): + return self.slices[-1].nstep + raise AttributeError("Property nstep inaccessible due to empty slices class field") + + @property + def e(self) -> float | None: + """ + Return e from most recent JOutStructure. + + Returns: + float | None: e from most recent JOutStructure, where e corresponds to the system energy + of the system's "etype" in eV. + """ + if len(self.slices): + return self.slices[-1].e + raise AttributeError("Property e inaccessible due to empty slices class field") + + @property + def grad_k(self) -> float | None: + """ + Return grad_k from most recent JOutStructure. + + Returns: + float | None: grad_k from most recent JOutStructure, where grad_k corresponds to the geometric + gradient along the geometric line minimization. + """ + if len(self.slices): + return self.slices[-1].grad_k + raise AttributeError("Property grad_k inaccessible due to empty slices class field") + + @property + def alpha(self) -> float | None: + """ + Return alpha from most recent JOutStructure. + + Returns: + float | None: alpha from most recent JOutStructure, where alpha corresponds to the geometric + step size along the geometric line minimization. + """ + if len(self.slices): + return self.slices[-1].alpha + raise AttributeError("Property alpha inaccessible due to empty slices class field") + + @property + def linmin(self) -> float | None: + """ + Return linmin from most recent JOutStructure. + + Returns: + float | None: linmin from most recent JOutStructure, where linmin corresponds to the normalized + projection of the geometric gradient to the step direction within the line minimization. + """ + if len(self.slices): + return self.slices[-1].linmin + raise AttributeError("Property linmin inaccessible due to empty slices class field") + + @property + def nelectrons(self) -> float | None: + """ + Return nelectrons from most recent JOutStructure. + + Returns: + float | None: nelectrons from most recent JOutStructure, where nelectrons corresponds to the + number of electrons in the electron density. + """ + if len(self.slices): + return self.slices[-1].nelectrons + raise AttributeError("Property nelectrons inaccessible due to empty slices class field") + + @property + def abs_magneticmoment(self) -> float | None: + """ + Return abs_magneticmoment from most recent JOutStructure. + + Returns: + float | None: abs_magneticmoment from most recent JOutStructure, where abs_magneticmoment corresponds + to the absolute magnetic moment of the electron density. + """ + if len(self.slices): + return self.slices[-1].abs_magneticmoment + raise AttributeError("Property abs_magneticmoment inaccessible due to empty slices class field") + + @property + def tot_magneticmoment(self) -> float | None: + """ + Return tot_magneticmoment from most recent JOutStructure. + + Returns: + float | None: tot_magneticmoment from most recent JOutStructure, where tot_magneticmoment corresponds + to the total magnetic moment of the electron density. + """ + if len(self.slices): + return self.slices[-1].tot_magneticmoment + raise AttributeError("Property tot_magneticmoment inaccessible due to empty slices class field") + + @property + def mu(self) -> float | None: + """ + Return mu from most recent JOutStructure. + + Returns: + float | None: mu from most recent JOutStructure, where mu corresponds to the electron chemical potential + (Fermi level) in eV. + """ + if len(self.slices): + return self.slices[-1].mu + raise AttributeError("Property mu inaccessible due to empty slices class field") + + ########################################################################### + # Electronic properties inherited from most recent JElSteps with symbol + # disambiguation. + ########################################################################### + + @property + def elec_nstep(self) -> int | None: + """Return the most recent electronic step number. + + Returns: + int: The most recent elec_nstep, where elec_nstep corresponds to the SCF step number. + """ + if len(self.slices): + return self.slices[-1].elec_nstep + raise AttributeError("Property elec_nstep inaccessible due to empty slices class field") + + @property + def elec_e(self) -> float | None: + """Return the most recent elec_e. + + Returns: + float: The most recent elec_e, where elec_e corresponds to the system's "etype" energy as printed + within the SCF log. + """ + if len(self.slices): + return self.slices[-1].elec_e + raise AttributeError("Property elec_e inaccessible due to empty slices class field") + + @property + def elec_grad_k(self) -> float | None: + """Return the most recent elec_grad_k. + + Returns: + float: The most recent elec_grad_k, where elec_grad_k corresponds to the electronic gradient along the + line minimization (equivalent to grad_k for a JElSteps object). + """ + if len(self.slices): + return self.slices[-1].elec_grad_k + raise AttributeError("Property grad_k inaccessible due to empty slices class field") + + @property + def elec_alpha(self) -> float | None: + """Return the most recent elec_alpha.d + + Returns: + float: The most recent elec_alpha, where elec_alpha corresponds to the step size of the electronic + optimization (equivalent to alpha for a JElSteps object). + """ + if len(self.slices): + return self.slices[-1].elec_alpha + raise AttributeError("Property alpha inaccessible due to empty slices class field") + + @property + def elec_linmin(self) -> float | None: + """Return the most recent elec_linmin. + + Returns: + float: The most recent elec_linmin, where elec_linmin corresponds to the normalized projection of the + electronic gradient on the electronic line minimization direction + (equivalent to linmin for a JElSteps object). + """ + if len(self.slices): + return self.slices[-1].elec_linmin + raise AttributeError("Property linmin inaccessible due to empty slices class field") + + def _get_init_structure(self, pre_out_slice: list[str]) -> Structure | None: + """ + Return initial structure. + + Return the initial structure from the pre_out_slice, corresponding to all data cut from JOutStructure list + initialization. This is needed to ensure structural data that is not being updated (and therefore not being + logged in the out file) is still available. + + Args: + pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that + contains the initial structure information. + + Returns: + Structure | None: The initial structure if available, otherwise None. + """ + try: + lat_mat = self._get_initial_lattice(pre_out_slice) + coords = self._get_initial_coords(pre_out_slice) + species = self._get_initial_species(pre_out_slice) + return Structure(lattice=lat_mat, species=species, coords=coords) + except AttributeError: + return None + + def _get_initial_lattice(self, pre_out_slice: list[str]) -> np.ndarray: + """Return initial lattice. + + Return the initial lattice from the pre_out_slice, corresponding to all data cut from JOutStructure list + initialization. This is needed to ensure lattice data that is not being updated (and therefore not being + logged in the out file) is still available. + + Args: + pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that + contains the initial lattice information. + + Returns: + np.ndarray: The initial lattice matrix. + """ + lat_lines = find_first_range_key("lattice ", pre_out_slice) + if len(lat_lines): + lat_line = lat_lines[0] + lat_mat = np.zeros([3, 3]) + for i in range(3): + line_text = pre_out_slice[lat_line + i + 1].strip().split() + for j in range(3): + lat_mat[i, j] = float(line_text[j]) + return lat_mat.T * bohr_to_ang + raise AttributeError("Lattice not found in pre_out_slice") + + def _get_initial_coords(self, pre_out_slice: list[str]) -> np.ndarray: + """Return initial coordinates. + + Return the initial coordinates from the pre_out_slice, corresponding to all data cut from JOutStructure list + initialization. This is needed to ensure coordinate data that is not being updated (and therefore not being + logged in the out file) is still available. + + Args: + pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that + contains the initial coordinates information. + + Returns: + np.ndarray: The initial coordinates. + """ + lines = self._get_ion_lines(pre_out_slice) + coords = np.zeros([len(lines), 3]) + for i, line in enumerate(lines): + line_text = pre_out_slice[line].strip().split()[2:] + for j in range(3): + coords[i, j] = float(line_text[j]) + coords_type_lines = find_first_range_key("coords-type", pre_out_slice) + if len(coords_type_lines): + coords_type = pre_out_slice[coords_type_lines[0]].strip().split()[1] + if coords_type.lower() != "cartesian": + coords = np.dot(coords, self._get_initial_lattice(pre_out_slice)) + return coords + + def _get_initial_species(self, pre_out_slice: list[str]) -> list[str]: + """Return initial species. + + Return the initial species from the pre_out_slice, corresponding to all data cut from JOutStructure list + initialization. This is needed to ensure species data that is not being updated (and therefore not being + logged in the out file) is still available. + + Args: + pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that + contains the initial species information. + + Returns: + list[str]: The initial species. + """ + lines = self._get_ion_lines(pre_out_slice) + species_strs = [] + for line in lines: + species_strs.append(pre_out_slice[line].strip().split()[1]) + return species_strs + + def _get_ion_lines(self, pre_out_slice: list[str]) -> list[int]: + """Return ion lines. + + Return the ion lines from the pre_out_slice, ensuring that all the ion lines are consecutive. + + Args: + pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that + contains the ion lines information. + + Returns: + list[int]: The ion lines. + """ + _lines = find_first_range_key("ion ", pre_out_slice) + if not len(_lines): + raise AttributeError("Ion lines not found in pre_out_slice") + gaps = [_lines[i + 1] - _lines[i] for i in range(len(_lines) - 1)] + if not all(g == 1 for g in gaps): + # TODO: Write the fix for this case + raise AttributeError("Ion lines not consecutive in pre_out_slice") + return _lines + + def _get_joutstructure_list( + self, out_slice: list[str], init_structure: Structure | None = None + ) -> list[JOutStructure]: + """Return list of JOutStructure objects. + + Get list of JStructure objects by splitting out_slice into slices and constructing + a JOutStructure object for each slice. Used in initialization. + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx). + init_structure (Structure | None): The initial structure if available, otherwise None. + + Returns: + list[JOutStructure]: The list of JOutStructure objects. + """ + out_bounds = _get_joutstructure_step_bounds(out_slice) + joutstructure_list: list[Structure | JOutStructure] = [] + for i, bounds in enumerate(out_bounds): + if i > 0: + init_structure = joutstructure_list[-1] + joutstructure_list.append( + JOutStructure._from_text_slice( + out_slice[bounds[0] : bounds[1]], + init_structure=init_structure, + opt_type=self.opt_type, + ) + ) + return joutstructure_list + + def _set_joutstructure_list(self, out_slice: list[str], init_structure: Structure | None = None) -> None: + """Set list of JOutStructure objects to slices. + + Set the list of JOutStructure objects to the slices attribute. + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx). + init_structure (Structure | None): The initial structure if available, otherwise None. + """ + out_list = self._get_joutstructure_list(out_slice, init_structure=init_structure) + for jos in out_list: + self.slices.append(jos) + + def _check_convergence(self) -> None: + """Set convergence flags. + + Check if the geometry and electronic density of last structure in the + list has converged. + """ + jst = self.slices[-1] + if jst.elecmindata.converged: + self.elec_converged = True + self.elec_converged_reason = jst.elecmindata.converged_reason + if jst.geom_converged: + self.geom_converged = True + self.geom_converged_reason = jst.geom_converged_reason + + # This method is likely never going to be called as all (currently existing) + # attributes of the most recent slice are explicitly defined as a class + # property. However, it is included to reduce the likelihood of errors + # upon future changes to downstream code. + def __getattr__(self, name: str) -> Any: + """Return attribute value. + + Args: + name (str): The name of the attribute. + + Returns: + Any: The value of the attribute. + """ + if name in self.__dict__: + return self.__dict__[name] + + # Check if the attribute is a property of the class + for cls in inspect.getmro(self.__class__): + if name in cls.__dict__ and isinstance(cls.__dict__[name], property): + return cls.__dict__[name].__get__(self) + + # Check if the attribute is in self.jstrucs + if hasattr(self.slices[-1], name): + return getattr(self.slices[-1], name) + + # If the attribute is not found in either, raise an AttributeError + raise AttributeError(f"{self.__class__.__name__} not found: {name}") + + def __getitem__(self, key: int | str) -> JOutStructure | Any: + """Return item. + + Args: + key (int | str): The key of the item. + + Returns: + JOutStructure | Any: The value of the item. + """ + val = None + if type(key) is int: + val = self.getitem_int(key) + if type(key) is str: + val = self.getitem_str(key) + return val + + def getitem_int(self, key: int) -> JOutStructure: + """Return a JOutStructure object. + + Args: + key (int): The index of the JOutStructure object. + + Returns: + JOutStructure: The JOutStructure object at the key index. + """ + return self.slices[key] + + def getitem_str(self, key: str) -> Any: + """Return attribute value. + + Args: + key (str): The name of the attribute. + + Returns: + Any: The value of the attribute. + """ + return getattr(self, key) + + def __len__(self) -> int: + """Return length of JOutStructures object. + + Returns: + int: The number of geometric optimization steps in the JOutStructures object. + """ + return len(self.slices) + + def __str__(self) -> str: + """Return string representation. + + Returns: + str: A string representation of the JOutStructures object. + """ + return pprint.pformat(self) + + +_elec_min_start_flag: str = "-------- Electronic minimization -----------" + + +def _get_joutstructure_step_bounds( + out_slice: list[str], + out_slice_start_flag: str = _elec_min_start_flag, +) -> list[list[int]]: + """Return list of boundary indices for each structure in out_slice. + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx). + out_slice_start_flag (str): The string that marks the beginning of the portion of an out file slice + that contains data for a JOutStructures object. + + Returns: + list[list[int]]: A list of lists of integers where each sublist contains the start and end + of an individual optimization step (or SCF cycle if no optimization). + """ + bounds_list = [] + bounds = None + end_started = False + for i, line in enumerate(out_slice): + if not end_started: + if out_slice_start_flag in line: + bounds = [i] + elif (bounds is not None) and (is_lowdin_start_line(line)): + end_started = True + elif not len(line.strip()) and bounds is not None: + bounds.append(i) + bounds_list.append(bounds) + bounds = None + end_started = False + # This case is for jdftx calls that were interrupted prematurely + if bounds is not None: + bounds.append(len(out_slice) - 1) + bounds_list.append(bounds) + return bounds_list + + +def _get_joutstructures_start_idx( + out_slice: list[str], + out_slice_start_flag: str = _elec_min_start_flag, +) -> int | None: + """Return index of first line of first structure. + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx). + out_slice_start_flag (str): The string that marks the beginning of the portion of an out file slice + that contains data for a JOutStructures object. + + Returns: + int | None: The index of the first line of the first structure in the out_slice. + """ + for i, line in enumerate(out_slice): + if out_slice_start_flag in line: + return i + return None diff --git a/src/pymatgen/io/jdftx/outputs.py b/src/pymatgen/io/jdftx/outputs.py new file mode 100644 index 00000000000..f24b4e0e491 --- /dev/null +++ b/src/pymatgen/io/jdftx/outputs.py @@ -0,0 +1,1289 @@ +"""JDFTx outputs parsing module. + +Module for parsing outputs of JDFTx. + +Note: JDFTXOutfile will be moved back to its own module once a more broad outputs +class is written. + +@mkhorton - this file is ready to review +""" + +from __future__ import annotations + +import inspect +import pprint +from dataclasses import dataclass, field +from typing import TYPE_CHECKING, Any + +from pymatgen.io.jdftx._output_utils import read_outfile_slices +from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice + +if TYPE_CHECKING: + from pathlib import Path + + import numpy as np + + from pymatgen.io.jdftx.jelstep import JElSteps + from pymatgen.io.jdftx.jminsettings import ( + JMinSettingsElectronic, + JMinSettingsFluid, + JMinSettingsIonic, + JMinSettingsLattice, + ) + from pymatgen.io.jdftx.joutstructures import JOutStructures + +__author__ = "Ben Rich, Jacob Clary" + + +@dataclass +class JDFTXOutfile: + """ + JDFTx out file parsing class. + + A class to read and process a JDFTx out file. + + Methods: + from_file(file_path: str | Path) -> JDFTXOutfile: + Return JDFTXOutfile object from the path to a JDFTx out file. + + Attributes: + slices (list[JDFTXOutfileSlice]): A list of JDFTXOutfileSlice objects. Each slice corresponds to an individual + call of the JDFTx executable. Subsequent JDFTx calls within the same directory and prefix will append + outputs to the same out file. More than one slice may correspond to restarted calculations, geom + single + point calculations, or optimizations done with 3rd-party wrappers like ASE. + + Properties: + prefix (str): The prefix of the most recent JDFTx call. + jstrucs (JOutStructures): The JOutStructures object from the most recent JDFTx call. This object contains a + series of JOutStructure objects in its 'slices' attribute, each corresponding to a single structure + (multiple iff performing a geometric optimization) as well as convergence data for the structures as a + series. + jsettings_fluid (JMinSettingsFluid): The JMinSettingsFluid object from the most recent JDFTx call. This object + contains only a 'params' attribute, which is a dictionary of the input parameters for the fluid + optimization. + jsettings_electronic (JMinSettingsElectronic): The JMinSettingsElectronic object from the most recent JDFTx + call. This object contains only a 'params' attribute, which is a dictionary of the input parameters for the + electronic optimization. + jsettings_lattice (JMinSettingsLattice): The JMinSettingsLattice object from the most recent JDFTx call. This + object contains only a 'params' attribute, which is a dictionary of the input parameters for the lattice + optimization. + jsettings_ionic (JMinSettingsIonic): The JMinSettingsIonic object from the most recent JDFTx call. This object + contains only a 'params' attribute, which is a dictionary of the input parameters for the ionic + optimization. + xc_func (str): The exchange-correlation functional used in the most recent JDFTx call. See documentation for + JDFTx online for a list of available exchange-correlation functionals. + lattice_initial (np.ndarray): The initial lattice vectors of the most recent JDFTx call as a 3x3 numpy array. + In units of Angstroms. + lattice_final (np.ndarray): The final lattice vectors of the most recent JDFTx call as a 3x3 numpy array. In + units of Angstroms. + lattice (np.ndarray): The lattice vectors of the most recent JDFTx call as a 3x3 numpy array (redundant to + lattice_final). + a (float): Length of the first lattice vector. In units of Angstroms. + b (float): Length of the second lattice vector. In units of Angstroms. + c (float): Length of the third lattice vector. In units of Angstroms. + fftgrid (list[int]): The FFT grid shape used in the most recent JDFTx call. Can be used to properly shape + densities dumped as binary files. + geom_opt (bool): True if the most recent JDFTx call was a geometry optimization (lattice or ionic). + geom_opt_type (str): The type of geometry optimization performed in the most recent JDFTx call. Options are + 'lattice' or 'ionic' if geom_opt, else "single point". ('lattice' optimizations perform ionic optimizations + as well unless ion positions are given in direct coordinates). + efermi (float): The Fermi energy in eV of the most recent JDFTx call. Equivalent to "mu". + egap (float): The band gap in eV of the most recent JDFTx call. (Only available if eigstats was dumped). + emin (float): The minimum energy in eV (smallest Kohn-Sham eigenvalue) of the most recent JDFTx call. (Only + available if eigstats was dumped). + emax (float): The maximum energy in eV (largest Kohn-Sham eigenvalue) of the most recent JDFTx call. (Only + available if eigstats was dumped). + homo (float): The energy in eV of the band-gap lower bound (Highest Occupied Molecular Orbital) (Only available + if eigstats was dumped). + lumo (float): The energy in eV of the band-gap upper bound (Lowest Unoccupied Molecular Orbital) (Only + available if eigstats was dumped). + homo_filling (float): The electron filling at the homo band-state. (Only available if eigstats was dumped). + lumo_filling (float): The electron filling at the lumo band-state. (Only available if eigstats was dumped). + is_metal (bool): True if fillings of homo and lumo band-states are off-set by 1 and 0 by at least an arbitrary + tolerance of 0.01 (ie 1 - 0.015 and 0.012 for homo/lumo fillings would be metallic, while 1-0.001 and 0 + would not be). (Only available if eigstats was dumped). + etype (str): String representation of total energy-type of system. Commonly "G" (grand-canonical potential) for + GC calculations, and "F" for canonical (fixed electron count) calculations. + broadening_type (str): Type of broadening for electronic filling about Fermi-level requested. Either "Fermi", + "Cold", "MP1", or "Gauss". + broadening (float): Magnitude of broadening for electronic filling. + kgrid (list[int]): Shape of k-point grid used in calculation. (equivalent to k-point folding) + truncation_type (str): Type of coulomb truncation used to prevent interaction between periodic images along + certain directions. "periodic" means no coulomb truncation was used. + truncation_radius (float | None): If spherical truncation_type, this is the radius of the coulomb truncation + sphere. + pwcut (float): The plane-wave cutoff energy in Hartrees used in the most recent JDFTx call. + rhocut (float): The density cutoff energy in Hartrees used in the most recent JDFTx call. + pp_type (str): The pseudopotential library used in the most recent JDFTx call. Currently only "GBRV" and "SG15" + are supported by this output parser. + total_electrons (float): The total number of electrons in the most recent JDFTx call (redundant to nelectrons). + semicore_electrons (int): The number of semicore electrons in the most recent JDFTx call. + valence_electrons (float): The number of valence electrons in the most recent JDFTx call. + total_electrons_uncharged (int): The total number of electrons in the most recent JDFTx call, uncorrected for + charge. (ie total_electrons + charge) + semicore_electrons_uncharged (int): The number of semicore electrons in the most recent JDFTx call, uncorrected + for charge. (ie semicore_electrons + charge) + valence_electrons_uncharged (int): The number of valence electrons in the most recent JDFTx call, uncorrected + for charge. (ie valence_electrons + charge) + nbands (int): The number of bands used in the most recent JDFTx call. + atom_elements (list[str]): The list of each ion's element symbol in the most recent JDFTx call. + atom_elements_int (list[int]): The list of ion's atomic numbers in the most recent JDFTx call. + atom_types (list[str]): Non-repeating list of each ion's element symbol in the most recent JDFTx call. + spintype (str): The spin type used in the most recent JDFTx call. Options are "none", "collinear", + nspin (int): The number of spins used in the most recent JDFTx call. + nat (int): The number of atoms in the most recent JDFTx call. + atom_coords_initial (list[list[float]]): The initial atomic coordinates of the most recent JDFTx call. + atom_coords_final (list[list[float]]): The final atomic coordinates of the most recent JDFTx call. + atom_coords (list[list[float]]): The atomic coordinates of the most recent JDFTx call. + has_solvation (bool): True if the most recent JDFTx call included a solvation calculation. + fluid (str): The fluid used in the most recent JDFTx call. + is_gc (bool): True if the most recent slice is a grand canonical calculation. + eopt_type (str): The type of energy iteration used in the most recent JDFTx call. + elecmindata (JElSteps): The JElSteps object from the most recent JDFTx call. This object contains a series of + JElStep objects in its 'steps' attribute, each corresponding to a single energy iteration. + stress (np.ndarray): The stress tensor of the most recent JDFTx call as a 3x3 numpy array. In units of + eV/Angstrom^3. + strain (np.ndarray): The strain tensor of the most recent JDFTx call as a 3x3 numpy array. + nstep (int): The number of geometric optimization steps in the most recent JDFTx call. + e (float): The final energy in eV of the most recent JDFTx call (equivalent to the call's etype). + grad_k (float): The final norm of the preconditioned gradient for geometric optimization of the most recent + JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). + (written as "|grad|_K" in JDFTx output). + alpha (float): The step size of the final geometric step in the most recent JDFTx call. + linmin (float): The final normalized projection of the geometric step direction onto the gradient for the most + recent JDFTx call. + abs_magneticmoment (float | None): The absolute magnetic moment of the most recent JDFTx call. + tot_magneticmoment (float | None): The total magnetic moment of the most recent JDFTx call. + mu (float): The Fermi energy in eV of the most recent JDFTx call. + elec_e (float): The final energy in eV of the most recent electronic optimization step. + elec_nstep (int): The number of electronic optimization steps in the most recent JDFTx call. + elec_grad_k (float): The final norm of the preconditioned gradient for electronic optimization of the most + recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). + (written as "|grad|_K" in JDFTx output). + elec_alpha (float): The step size of the final electronic step in the most recent JDFTx call. + elec_linmin (float): The final normalized projection of the electronic step direction onto the gradient for the + most recent JDFTx call. + + Magic Methods: + __getitem__(key: str | int) -> Any: Decides behavior of how JDFTXOutfile objects are indexed. If the key is a + string, it will return the value of the property with the same name. If the key is an integer, it will + return the slice of the JDFTXOutfile object at that index. + __len__() -> int: Returns the number of slices in the JDFTXOutfile object. + __getattr__(name: str) -> Any: Returns the value of the property with the same name as the input string. + __str__() -> str: Returns a string representation of the JDFTXOutfile object. + """ + + slices: list[JDFTXOutfileSlice] = field(default_factory=list) + + @classmethod + def from_file(cls, file_path: str | Path, is_bgw: bool = False, none_slice_on_error: bool = False) -> JDFTXOutfile: + """ + Create a JDFTXOutfile object from a JDFTx out file. + + Args: + file_path (str | Path): The path to the JDFTx out file. + is_bgw (bool): Mark True if data must be usable for BGW calculations. This will change the behavior of the + parser to be stricter with certain criteria. + none_slice_on_error (bool): If True, will return None if an error occurs while parsing a slice instead of + halting the parsing process. This can be useful for parsing files with multiple slices where some slices + may be incomplete or corrupted. + + Returns: + JDFTXOutfile: The JDFTXOutfile object. + """ + texts = read_outfile_slices(file_path) + slices = [ + JDFTXOutfileSlice._from_out_slice(text, is_bgw=is_bgw, none_on_error=none_slice_on_error) for text in texts + ] + return cls(slices=slices) + + ########################################################################### + # Properties inherited from most recent JDFTXOutfileSlice + ########################################################################### + + @property + def prefix(self) -> str: + """ + The prefix of the most recent JDFTx call. + + Returns: + str: The prefix from the most recent JOutStructure. + """ + if len(self.slices): + return self.slices[-1].prefix + raise AttributeError("Property prefix inaccessible due to empty slices class field") + + @property + def jstrucs(self) -> JOutStructures: + """ + Return jstrucs from most recent JOutStructure. + + Returns: + JOutStructures: The JOutStructures object from the most recent JDFTx call. + """ + if len(self.slices): + return self.slices[-1].jstrucs + raise AttributeError("Property jstrucs inaccessible due to empty slices class field") + + @property + def jsettings_fluid( + self, + ) -> JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: + """ + Return jsettings_fluid from most recent JOutStructure. + + Returns: + JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: The JMinSettingsFluid + object from the most recent JDFTx call. + """ + if len(self.slices): + return self.slices[-1].jsettings_fluid + raise AttributeError("Property jsettings_fluid inaccessible due to empty slices class field") + + @property + def jsettings_electronic( + self, + ) -> JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: + """ + Return jsettings_electronic from most recent JOutStructure. + + Returns: + JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: The + JMinSettingsElectronic object from the most recent JDFTx call. + """ + if len(self.slices): + return self.slices[-1].jsettings_electronic + raise AttributeError("Property jsettings_electronic inaccessible due to empty slices class field") + + @property + def jsettings_lattice( + self, + ) -> JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: + """ + Return jsettings_lattice from most recent JOutStructure. + + Returns: + JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: The + JMinSettingsLattice object from the most recent JDFTx call. + """ + if len(self.slices): + return self.slices[-1].jsettings_lattice + raise AttributeError("Property jsettings_lattice inaccessible due to empty slices class field") + + @property + def jsettings_ionic( + self, + ) -> JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: + """ + Return jsettings_ionic from most recent JOutStructure. + + Returns: + JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: The JMinSettingsIonic + object from the most recent JDFTx call. + """ + if len(self.slices): + return self.slices[-1].jsettings_ionic + raise AttributeError("Property jsettings_ionic inaccessible due to empty slices class field") + + @property + def xc_func(self) -> str: + """ + Return xc_func from most recent JOutStructure. + + Returns: + str: The name of the exchange correlation functional used for the calculation. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].xc_func + raise AttributeError("Property xc_func inaccessible due to empty slices class field") + + @property + def lattice_initial(self) -> np.ndarray: + """ + Returns the initial lattice vectors from the most recent JOutStructure. + + Returns: + np.ndarray: The initial lattice vectors. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].lattice_initial + raise AttributeError("Property lattice_initial inaccessible due to empty slices class field") + + @property + def lattice_final(self) -> np.ndarray: + """ + Returns the final lattice vectors from the most recent JOutStructure. + + Returns: + np.ndarray: The final lattice vectors. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].lattice_final + raise AttributeError("Property lattice_final inaccessible due to empty slices class field") + + @property + def lattice(self) -> np.ndarray: + """ + Returns the lattice vectors from the most recent JOutStructure. + + Returns: + np.ndarray: The lattice vectors. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].lattice + raise AttributeError("Property lattice inaccessible due to empty slices class field") + + @property + def a(self) -> float: + """ + Returns the length of the first lattice vector from the most recent JOutStructure. + + Returns: + float: The length of the first lattice vector in Angstroms. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].a + raise AttributeError("Property a inaccessible due to empty slices class field") + + @property + def b(self) -> float: + """ + Returns the length of the second lattice vector from the most recent JOutStructure. + + Returns: + float: The length of the second lattice vector in Angstroms. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].b + raise AttributeError("Property b inaccessible due to empty slices class field") + + @property + def c(self) -> float: + """ + Returns the length of the third lattice vector from the most recent JOutStructure. + + Returns: + float: The length of the third lattice vector in Angstroms. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].c + raise AttributeError("Property c inaccessible due to empty slices class field") + + @property + def fftgrid(self) -> list[int]: + """ + Returns the FFT grid shape from the most recent JOutStructure. + + Returns: + list[int]: The shape of the electronic density array. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].fftgrid + raise AttributeError("Property fftgrid inaccessible due to empty slices class field") + + @property + def geom_opt(self) -> bool: + """ + Returns whether the most recent JOutStructure included a geometric optimization. + + Returns: + bool: True if the calculation included a geometric optimization, False otherwise. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].geom_opt + raise AttributeError("Property geom_opt inaccessible due to empty slices class field") + + @property + def geom_opt_type(self) -> str: + """ + Return geom_opt_type from most recent JOutStructure. + + Returns: + str: The type of geometric optimization performed (lattice, ionic, or single point). + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].geom_opt_type + raise AttributeError("Property geom_opt_type inaccessible due to empty slices class field") + + @property + def efermi(self) -> float | None: + """ + Return efermi from most recent JOutStructure. + + Returns: + float | None: The energy of the Fermi level in eV. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].efermi + raise AttributeError("Property efermi inaccessible due to empty slices class field") + + @property + def egap(self) -> float | None: + """ + Return egap from most recent JOutStructure. + + Returns: + float | None: The size of the band gap in eV. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].egap + raise AttributeError("Property egap inaccessible due to empty slices class field") + + @property + def emin(self) -> float | None: + """ + Return emin from most recent JOutStructure. + + Returns: + float | None: The lowest Kohn-Sham eigenvalue in eV. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].emin + raise AttributeError("Property emin inaccessible due to empty slices class field") + + @property + def emax(self) -> float | None: + """ + Return emax from most recent JOutStructure. + + Returns: + float | None: The highest Kohn-Sham eigenvalue in eV. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].emax + raise AttributeError("Property emax inaccessible due to empty slices class field") + + @property + def homo(self) -> float | None: + """ + Return homo from most recent JOutStructure. + + Returns: + float | None: The energy of last band-state before Fermi level (Highest Occupied Molecular Orbital). + None if eigstats are not dumped. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].homo + raise AttributeError("Property homo inaccessible due to empty slices class field") + + @property + def lumo(self) -> float | None: + """ + Return lumo from most recent JOutStructure. + + Returns: + float | None: The energy of first band-state after Fermi level (Lowest Unoccupied Molecular Orbital). + None if eigstats are not dumped. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].lumo + raise AttributeError("Property lumo inaccessible due to empty slices class field") + + @property + def homo_filling(self) -> float | None: + """ + Return homo_filling from most recent JOutStructure. + + Returns: + float | None: The filling at the "homo" energy level. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].homo_filling + raise AttributeError("Property homo_filling inaccessible due to empty slices class field") + + @property + def lumo_filling(self) -> float | None: + """ + Return lumo_filling from most recent JOutStructure. + + Returns: + float | None: The filling at the "lumo" energy level. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].lumo_filling + raise AttributeError("Property lumo_filling inaccessible due to empty slices class field") + + @property + def is_metal(self) -> bool | None: + """ + Return is_metal from most recent JOutStructure. + + Returns: + bool | None: True if fillings of homo and lumo band-states are off-set by 1 and 0 by at least an arbitrary + tolerance of 0.01. None if eigstats are not dumped. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].is_metal + raise AttributeError("Property is_metal inaccessible due to empty slices class field") + + @property + def etype(self) -> str | None: + """ + Return etype from most recent JOutStructure. + + Returns: + str | None: The string representation of the energy type by which the electronic ensemble was minimized + (G, grand-canonical potential for grand-canonical ensemble; F, Helmholtz, for canonical ensemble). + """ + if len(self.slices): + return self.slices[-1].etype + raise AttributeError("Property etype inaccessible due to empty slices class field") + + @property + def broadening_type(self) -> str: + """ + Return broadening_type from most recent JOutStructure. + + Returns: + str: The function used for smearing electronic filling about the Fermi level. + """ + if len(self.slices): + return self.slices[-1].broadening_type + raise AttributeError("Property broadening_type inaccessible due to empty slices class field") + + @property + def broadening(self) -> float: + """ + Return broadening from most recent JOutStructure. + + Returns: + float: The parameter controlling the magnitude of broadening of electronic filling about the Fermi level. + """ + if len(self.slices): + return self.slices[-1].broadening + raise AttributeError("Property broadening inaccessible due to empty slices class field") + + @property + def kgrid(self) -> list: + """ + Return kgrid from most recent JOutStructure. + + Returns: + list: The shape of the k-point mesh used to sample the Brillouin-zone of the unit cell (equivalent to kpoint + folding). + """ + if len(self.slices): + return self.slices[-1].kgrid + raise AttributeError("Property kgrid inaccessible due to empty slices class field") + + @property + def truncation_type(self) -> str: + """ + Return truncation_type from most recent JOutStructure. + + Returns: + str: The type of Coloumb truncation used to avoid interaction with neighboring periodic images. ("Periodic" + if no truncation) + """ + if len(self.slices): + return self.slices[-1].truncation_type + raise AttributeError("Property truncation_type inaccessible due to empty slices class field") + + @property + def truncation_radius(self) -> float | None: + """ + Return truncation_radius from most recent JOutStructure. + + Returns: + float | None: The radius of coloumb truncation boundary in Bohr (not None iff truncation_type is spherical). + """ + if len(self.slices): + return self.slices[-1].truncation_radius + raise AttributeError("Property truncation_radius inaccessible due to empty slices class field") + + @property + def pwcut(self) -> float: + """ + Return pwcut from most recent JOutStructure. + + Returns: + float: The energy cutoff for planewaves entering the basis set in Hartree. + """ + if len(self.slices): + return self.slices[-1].pwcut + raise AttributeError("Property pwcut inaccessible due to empty slices class field") + + @property + def rhocut(self) -> float: + """ + Return rhocut from most recent JOutStructure. + + Returns: + float: The energy cutoff for the resolution of the real-space grid in Hartree. + """ + if len(self.slices): + return self.slices[-1].rhocut + raise AttributeError("Property rhocut inaccessible due to empty slices class field") + + @property + def pp_type(self) -> str | None: + """ + Return pp_type from most recent JOutStructure. + + Returns: + str | None: The name of the pseudopotential library used for the calculation. Only "GBRV" and "SG15" are + supported by this output parser, otherwise pp_type is None. + """ + if len(self.slices): + return self.slices[-1].pp_type + raise AttributeError("Property pp_type inaccessible due to empty slices class field") + + @property + def total_electrons(self) -> float: + """ + Return total_electrons from most recent JOutStructure. + + Returns: + float: The total number of electrons. + """ + if len(self.slices): + return self.slices[-1].total_electrons + raise AttributeError("Property total_electrons inaccessible due to empty slices class field") + + @property + def semicore_electrons(self) -> int: + """ + Return semicore_electrons from most recent JOutStructure. + + Returns: + int: The number of semicore electrons discluded from pseudopotentials but not part of the atom's valence + shell. + """ + if len(self.slices): + return self.slices[-1].semicore_electrons + raise AttributeError("Property semicore_electrons inaccessible due to empty slices class field") + + @property + def valence_electrons(self) -> float: + """ + Return valence_electrons from most recent JOutStructure. + + Returns: + float: The number of valence electrons. + """ + if len(self.slices): + return self.slices[-1].valence_electrons + raise AttributeError("Property valence_electrons inaccessible due to empty slices class field") + + @property + def total_electrons_uncharged(self) -> int: + """ + Return total_electrons_uncharged from most recent JOutStructure. + + Returns: + int: The number of electrons required to reach a neutral cell charge. + """ + if len(self.slices): + return self.slices[-1].total_electrons_uncharged + raise AttributeError("Property total_electrons_uncharged inaccessible due to empty slices class field") + + @property + def semicore_electrons_uncharged(self) -> int: + """ + Return semicore_electrons_uncharged from most recent JOutStructure. + + Returns: + int: The number of semicore electrons uncharged. + """ + if len(self.slices): + return self.slices[-1].semicore_electrons_uncharged + raise AttributeError("Property semicore_electrons_uncharged inaccessible due to empty slices class field") + + @property + def valence_electrons_uncharged(self) -> int: + """ + Return valence_electrons_uncharged from most recent JOutStructure. + + Returns: + int: The number of valence electrons uncharged. + """ + if len(self.slices): + return self.slices[-1].valence_electrons_uncharged + raise AttributeError("Property valence_electrons_uncharged inaccessible due to empty slices class field") + + @property + def nbands(self) -> int: + """ + Returns the number of bands used in the calculation from the most recent JOutStructure. + + Returns: + int: The number of bands used in the calculation. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].nbands + raise AttributeError("Property nbands inaccessible due to empty slices class field") + + @property + def atom_elements(self) -> list[str]: + """ + Returns the list of each ion's element symbol in the most recent JDFTx call from the most recent JOutStructure. + + Returns: + list[str]: The list of each ion's element symbol in the most recent JDFTx call. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].atom_elements + raise AttributeError("Property atom_elements inaccessible due to empty slices class field") + + @property + def atom_elements_int(self) -> list[int]: + """ + Returns the list of ion's atomic numbers in the most recent JDFTx call from the most recent JOutStructure. + + Returns: + list[int]: The list of ion's atomic numbers in the most recent JDFTx call. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].atom_elements_int + raise AttributeError("Property atom_elements_int inaccessible due to empty slices class field") + + @property + def atom_types(self) -> list: + """ + Returns the non-repeating list of each ion's element symbol in the most recent JDFTx call from the most recent + JOutStructure. + + Returns: + list: The non-repeating list of each ion's element symbol in the most recent JDFTx call. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].atom_types + raise AttributeError("Property atom_types inaccessible due to empty slices class field") + + @property + def spintype(self) -> str: + """ + Returns the way spin was incorporated in the most recent JDFTx call from the most recent JOutStructure. + + Returns: + str: The way spin was incorporated in the most recent JDFTx call. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].spintype + raise AttributeError("Property spintype inaccessible due to empty slices class field") + + @property + def nspin(self) -> int: + """ + Returns the number of spins used in the calculation from the most recent JOutStructure. + + Returns: + int: The number of spins used in the calculation. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].nspin + raise AttributeError("Property nspin inaccessible due to empty slices class field") + + @property + def nat(self) -> int: + """ + Returns the number of atoms in the most recent JDFTx call from the most recent JOutStructure. + + Returns: + int: The number of atoms in the most recent JDFTx call. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].nat + raise AttributeError("Property nat inaccessible due to empty slices class field") + + @property + def atom_coords_initial(self) -> list[list[float]]: + """ + Returns the initial atomic coordinates from the most recent JOutStructure. + + Returns: + list[list[float]]: The initial atomic coordinates. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].atom_coords_initial + raise AttributeError("Property atom_coords_initial inaccessible due to empty slices class field") + + @property + def atom_coords_final(self) -> list[list[float]]: + """ + Returns the final atomic coordinates from the most recent JOutStructure. + + Returns: + list[list[float]]: The final atomic coordinates. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].atom_coords_final + raise AttributeError("Property atom_coords_final inaccessible due to empty slices class field") + + @property + def atom_coords(self) -> list[list[float]]: + """ + Returns the atomic coordinates from the most recent JOutStructure. + + Returns: + list[list[float]]: The atomic coordinates. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].atom_coords + raise AttributeError("Property atom_coords inaccessible due to empty slices class field") + + @property + def has_solvation(self) -> bool: + """ + Returns whether the most recent JDFTx call included a solvation calculation from the most recent JOutStructure. + + Returns: + bool: True if the most recent JDFTx call included a solvation calculation, False otherwise. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].has_solvation + raise AttributeError("Property has_solvation inaccessible due to empty slices class field") + + @property + def fluid(self) -> str: + """ + Returns the name of the implicit solvent used in the calculation from the most recent JOutStructure. + + Returns: + str: The name of the implicit solvent used in the calculation. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].fluid + raise AttributeError("Property fluid inaccessible due to empty slices class field") + + @property + def is_gc(self) -> bool: + """ + Returns whether the most recent slice is a grand canonical calculation from the most recent JOutStructure. + + Returns: + bool: True if the most recent slice is a grand canonical calculation, False otherwise. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].is_gc + raise AttributeError("Property is_gc inaccessible due to empty slices class field") + + ########################################################################### + # Properties inherited from most recent JDFTXOutfileSlice directly through + # the JDFTXOutfileSlice object's jstrucs class variable. + ########################################################################### + + @property + def eopt_type(self) -> str: + """ + Returns the eopt_type from the most recent JOutStructure. + + Returns: + str: The eopt_type from the most recent JOutStructure. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].eopt_type + raise AttributeError("Property eopt_type inaccessible due to empty jstrucs class field") + + @property + def elecmindata(self) -> JElSteps: + """ + Returns the elecmindata from the most recent JOutStructure. + + Returns: + JElSteps: The elecmindata from the most recent JOutStructure. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].elecmindata + raise AttributeError("Property elecmindata inaccessible due to empty jstrucs class field") + + @property + def stress(self) -> np.ndarray: + """ + Returns the stress tensor from the most recent JOutStructure. + + Returns: + np.ndarray: The stress tensor of the unit cell in units eV/A^3. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].stress + raise AttributeError("Property stress inaccessible due to empty jstrucs class field") + + @property + def strain(self) -> np.ndarray: + """ + Returns the strain tensor from the most recent JOutStructure. + + Returns: + np.ndarray: The unitless strain tensor. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].strain + raise AttributeError("Property strain inaccessible due to empty jstrucs class field") + + @property + def nstep(self) -> int: + """ + Returns the (geometric) step number from the most recent JOutStructure. + + Returns: + int: The (geometric) step number from the most recent JOutStructure. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].nstep + raise AttributeError("Property nstep inaccessible due to empty jstrucs class field") + + @property + def e(self) -> float: + """ + Returns the energy from the most recent JOutStructure. + + Returns: + float: The energy of the system's etype in eV. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].e + raise AttributeError("Property e inaccessible due to empty jstrucs class field") + + @property + def grad_k(self) -> float: + """ + Returns the (geometric) grad_k from the most recent JOutStructure. + + Returns: + float: The final norm of the preconditioned gradient for geometric optimization of the most recent JDFTx + call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). + (written as "|grad|_K" in JDFTx output). + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].grad_k + raise AttributeError("Property grad_k inaccessible due to empty jstrucs class field") + + @property + def alpha(self) -> float: + """ + Returns the (geometric) alpha from the most recent JOutStructure. + + Returns: + float: The geometric step size along the line minimization. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].alpha + raise AttributeError("Property alpha inaccessible due to empty jstrucs class field") + + @property + def linmin(self) -> float: + """ + Returns the (geometric) linmin from the most recent JOutStructure. + + Returns: + float: The final normalized projection of the geometric step direction onto the gradient for the most recent + JDFTx call. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].linmin + raise AttributeError("Property linmin inaccessible due to empty jstrucs class field") + + @property + def nelectrons(self) -> float: + """ + Returns the nelectrons from the most recent JOutStructure. + + Returns: + float: The number of electrons (equivalent to total_electrons). + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].nelectrons + raise AttributeError("Property nelectrons inaccessible due to empty jstrucs class field") + + @property + def abs_magneticmoment(self) -> float | None: + """ + Returns the abs_magneticmoment from the most recent JOutStructure. + + Returns: + float | None: The absolute magnetic moment of electronic density. (None if restricted spin) + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].abs_magneticmoment + raise AttributeError("Property abs_magneticmoment inaccessible due to empty jstrucs class field") + + @property + def tot_magneticmoment(self) -> float | None: + """ + Returns the tot_magneticmoment from the most recent JOutStructure. + + Returns: + float | None: The total magnetic moment of the electronic density. (None if restricted spin) + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].tot_magneticmoment + raise AttributeError("Property tot_magneticmoment inaccessible due to empty jstrucs class field") + + @property + def mu(self) -> float: + """ + Returns the mu from the most recent JOutStructure. + + Returns: + float: The mu from the most recent JOutStructure. (Equivalent to efermi) + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].mu + raise AttributeError("Property mu inaccessible due to empty jstrucs class field") + + ########################################################################### + # Electronic properties with symbol disambiguation inherited from most + # recent JDFTXOutfileSlice directly through the JDFTXOutfileSlice + # object's jstrucs class variable. + ########################################################################### + + @property + def elec_nstep(self) -> int: + """ + Return the most recent electronic step number. + + Returns: + int: The most recent electronic step number. + """ + if len(self.slices): + return self.slices[-1].elec_nstep + raise AttributeError("Property elec_inter inaccessible due to empty jstrucs class field") + + @property + def elec_e(self) -> float: + """ + Return the most recent electronic energy. + + Returns: + float: The most recent electronic energy. + """ + if len(self.slices): + return self.slices[-1].elec_e + raise AttributeError("Property elec_e inaccessible due to empty jstrucs class field") + + @property + def elec_grad_k(self) -> int: + """ + Return the most recent electronic grad_k. (Equivalent to grad_k but for electronic line minimization) + + Returns: + float: The most recent electronic grad_k. + """ + if len(self.slices): + return self.slices[-1].elec_grad_k + raise AttributeError("Property elec_grad_k inaccessible due to empty jstrucs class field") + + @property + def elec_alpha(self) -> float: + """ + Return the most recent electronic alpha. (Equivalent to alpha but for electronic line minimization) + + Returns: + float: The most recent electronic alpha. + """ + if len(self.slices): + return self.slices[-1].elec_alpha + raise AttributeError("Property elec_alpha inaccessible due to empty jstrucs class field") + + @property + def elec_linmin(self) -> float: + """ + Return the most recent electronic linmin. (Equivalent to linmin but for electronic line minimization) + + Returns: + float: The most recent electronic linmin. + """ + if len(self.slices): + return self.slices[-1].elec_linmin + raise AttributeError("Property elec_linmin inaccessible due to empty jstrucs class field") + + ########################################################################### + # Magic methods + ########################################################################### + + def __getitem__(self, key: int | str) -> JDFTXOutfileSlice | Any: + """Return item. + + Args: + key (int | str): The key of the item. + + Returns: + JDFTXOutfileSlice | Any: The value of the item. + + Raises: + TypeError: If the key type is invalid. + """ + val = None + if type(key) is int: + val = self.slices[key] + elif type(key) is str: + val = getattr(self, key) + else: + raise TypeError(f"Invalid key type: {type(key)}") + return val + + def __len__(self) -> int: + """Return length of JDFTXOutfile object. + + Returns: + int: The number of geometric optimization steps in the JDFTXOutfile object. + """ + return len(self.slices) + + def __getattr__(self, name: str) -> Any: + """Return attribute. + + Args: + name (str): The name of the attribute. + + Returns: + Any: The value of the attribute. + + Raises: + AttributeError: If the attribute is not found. + """ + if name in self.__dict__: + return self.__dict__[name] + + for cls in inspect.getmro(self.__class__): + if name in cls.__dict__ and isinstance(cls.__dict__[name], property): + return cls.__dict__[name].__get__(self) + + if hasattr(self.slices[-1], name): + return getattr(self.slices[-1], name) + + raise AttributeError(f"{self.__class__.__name__} not found: {name}") + + def __str__(self) -> str: + """Return string representation of JDFTXOutfile object. + + Returns: + str: The string representation of the JDFTXOutfile object. + """ + return pprint.pformat(self) diff --git a/tests/io/jdftx/conftest.py b/tests/io/jdftx/conftest.py new file mode 100644 index 00000000000..7a6afd73e4e --- /dev/null +++ b/tests/io/jdftx/conftest.py @@ -0,0 +1,384 @@ +from __future__ import annotations + +from pathlib import Path +from typing import TYPE_CHECKING, Any + +import pytest + +from pymatgen.core.units import Ha_to_eV, bohr_to_ang +from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice +from pymatgen.io.jdftx.outputs import JDFTXOutfile +from pymatgen.util.testing import TEST_FILES_DIR + +if TYPE_CHECKING: + from collections.abc import Callable + +################################################################################ +# General methods and variables +################################################################################ + +ex_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "example_files" +dump_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "new_files" + + +def object_hasall_known_simple(obj: Any, knowndict: dict): + for k in knowndict: + assert hasattr(obj, k) + + +def object_matchall_known_simple(obj: Any, knowndict: dict): + for k, v in knowndict.items(): + val = getattr(obj, k) + assert_same_value(val, v) + + +def assert_same_value(testval, knownval): + if type(testval) not in [tuple, list]: + assert isinstance(testval, type(knownval)) + if isinstance(testval, float): + assert testval == pytest.approx(knownval) + elif isinstance(testval, dict): + for k in knownval: + assert k in testval + assert_same_value(testval[k], knownval[k]) + elif testval is None: + assert knownval is None + else: + assert testval == knownval + else: + assert len(testval) == len(knownval) + for i in range(len(testval)): + assert_same_value(testval[i], knownval[i]) + + +def assert_slices_attribute_error( + init_meth: Callable, init_var: Any, varname: str, slicename: str, assert_2layer_error: bool = False +): + """Assert raises AttributeError upon certain conditions for slices attribute. + + Assert that varname property inherited from object's 'slices' type class variable + will always raise AttributeError if the 'slices' attribute is empty. If assert_2layer_error, + also assert that that final slice does not return None for that varname. + + Parameters: + ---------- + init_meth: callable + The method to initialize the object with. + init_var: Any + The variable to initialize the object with. + varname: str + The name of the attribute to test. + slicename: str + The name of the attribute that is a list of slices. + assert_2layer_error: bool + If True, assert that varname will raise AttributeError if the last slice's varname is None. + (The attribute will not accept None from the last slice) + (If returning None is okay as long as the slices are set, set this to False) + """ + obj = init_meth(init_var) + getattr(obj, varname) # No freakout here + setattr(getattr(obj, slicename)[-1], varname, None) + if assert_2layer_error: + with pytest.raises(AttributeError): + getattr(obj, varname) + else: + getattr(obj, varname) # No freakout here + setattr(obj, slicename, []) + with pytest.raises(AttributeError): + getattr(obj, varname) + + +def assert_slices_1layer_attribute_error(init_meth: Callable, init_var: Any, varname: str, slicename: str): + assert_slices_attribute_error(init_meth, init_var, varname, slicename, assert_2layer_error=False) + + +def assert_slices_2layer_attribute_error(init_meth: Callable, init_var: Any, varname: str, slicename: str): + assert_slices_attribute_error(init_meth, init_var, varname, slicename, assert_2layer_error=True) + + +################################################################################ +# JDFTXOutfile test methods and ref/known pairs +################################################################################ + + +def jdftxoutfile_fromfile_matches_known_simple(outfilefname: Path, knowndict: dict): + joutfile = JDFTXOutfile.from_file(outfilefname) + jdftxoutfile_matches_known_simple(joutfile, knowndict) + del joutfile + + +def jdftxoutfile_matches_known_simple(joutfile: JDFTXOutfile, knowndict: dict): + object_hasall_known_simple(joutfile, knowndict) + object_matchall_known_simple(joutfile, knowndict) + + +def jdftxoutfile_fromfile_matches_known(filename: Path, known: dict): + joutfile = JDFTXOutfile.from_file(filename) + jdftxoutfile_matches_known(joutfile, known) + del joutfile + + +def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): + assert isinstance(joutfile[-1], JDFTXOutfileSlice) + with pytest.raises(TypeError): + joutfile[{}] + for listlike in ( + joutfile.atom_coords, + joutfile.atom_coords_final, + joutfile.atom_coords_initial, + joutfile.atom_elements, + joutfile.atom_elements_int, + ): + assert len(listlike) == known["nat"] + assert len(joutfile.slices) == known["nSlices"] + # Not testing values yet, just testing they dont raise errors + assert joutfile.trajectory is not None + assert joutfile.electronic_output is not None + assert joutfile.structure is not None + joutfile[-1].jstrucs = None + assert joutfile.is_converged is None + + +example_sp_outfile_path = ex_files_dir / Path("example_sp.out") +example_sp_outfile_known = { + "nat": 16, + "nSlices": 1, +} +example_sp_outfile_known_ecomp = { + "F": -1940.762261217305650 * Ha_to_eV, + "TS": -0.0001776512106456 * Ha_to_eV, + "Etot": -1940.7624388685162558 * Ha_to_eV, + "KE": 593.1822417205943339 * Ha_to_eV, + "Exc": -185.5577583222759870 * Ha_to_eV, + "Epulay": 0.0000125227478554 * Ha_to_eV, + "Enl": 174.1667582919756114 * Ha_to_eV, + "Eloc": 29663.3545152997867262 * Ha_to_eV, + "EH": -15284.4385436602351547 * Ha_to_eV, + "Eewald": -16901.4696647211094387 * Ha_to_eV, +} +example_sp_outfile_known_simple = { + "nspin": 1, + "spintype": "no-spin", + "broadening_type": "MP1", + "broadening": 0.00367493, + "truncation_type": "slab", + "pwcut": 30 * Ha_to_eV, + "fftgrid": (54, 54, 224), + "kgrid": (6, 6, 1), + "emin": -3.836283 * Ha_to_eV, + "homo": -0.212435 * Ha_to_eV, + "efermi": -0.209509 * Ha_to_eV, + "lumo": -0.209424 * Ha_to_eV, + "emax": 0.113409 * Ha_to_eV, + "egap": 0.003011 * Ha_to_eV, + "is_metal": True, + "fluid": "None", + "total_electrons": 288.0, + "nbands": 174, + "nat": 16, + "t_s": 165.87, + "opt_type": None, + "prefix": "jdft", + "etype": "F", + "converged": True, + "ecomponents": example_sp_outfile_known_ecomp, +} + +example_latmin_outfile_path = ex_files_dir / Path("example_latmin.out") +example_latmin_outfile_known = { + "nat": 8, + "nSlices": 7, +} +example_latmin_outfile_known_ecomp = { + "F": -246.5310423967243025 * Ha_to_eV, + "TS": 0.0003221374940495 * Ha_to_eV, + "Etot": -246.5307202592302644 * Ha_to_eV, + "KE": 89.2073662863590755 * Ha_to_eV, + "Exc": -90.7880124097588208 * Ha_to_eV, + "Enl": -69.0117974720974559 * Ha_to_eV, + "Eloc": -40.0429414587348518 * Ha_to_eV, + "EH": 28.5721759138337354 * Ha_to_eV, + "Eewald": -214.7213057123609019 * Ha_to_eV, +} +example_latmin_outfile_known_simple = { + "nspin": 2, + "spintype": "z-spin", + "broadening_type": "Fermi", + "broadening": 0.001, + "truncation_type": "periodic", + "pwcut": 20 * Ha_to_eV, + "fftgrid": (28, 80, 28), + "kgrid": (6, 2, 7), + "emin": -1.780949 * Ha_to_eV, + "homo": 0.704289 * Ha_to_eV, + "efermi": 0.704399 * Ha_to_eV, + "lumo": 0.704651 * Ha_to_eV, + "emax": 0.949497 * Ha_to_eV, + "egap": 0.000362 * Ha_to_eV, + "is_metal": True, + "fluid": "None", + "total_electrons": 64.0, + "nbands": 42, + "nat": 8, + "t_s": 314.16, + "opt_type": "LatticeMinimize", + "prefix": "$VAR", + "etype": "F", + "converged": True, + "ecomponents": example_latmin_outfile_known_ecomp, +} + +example_ionmin_outfile_path = ex_files_dir / Path("example_ionmin.out") +example_ionmin_outfile_known = { + "nat": 41, + "nSlices": 1, +} +example_ionmin_outfile_known_ecomp = { + "G": -1059.062593502930213 * Ha_to_eV, + "F": -1120.9154606162035179 * Ha_to_eV, + "TS": 0.0014609776617570 * Ha_to_eV, + "Etot": -1120.9139996385417817 * Ha_to_eV, + "KE": 421.4844651353773770 * Ha_to_eV, + "Exc": -796.7101488293942566 * Ha_to_eV, + "Enl": -270.1618154209642739 * Ha_to_eV, + "Eloc": -79647.5920994735934073 * Ha_to_eV, + "EH": 39775.3166089357473538 * Ha_to_eV, + "Eewald": 38803.1912795634780196 * Ha_to_eV, +} +example_ionmin_outfile_known_simple = { + "nspin": 2, + "spintype": "z-spin", + "broadening_type": "Fermi", + "broadening": 0.001, + "truncation_type": "slab", + "pwcut": 25 * Ha_to_eV, + "fftgrid": (56, 56, 320), + "kgrid": (4, 4, 1), + "emin": -2.488051 * Ha_to_eV, + "homo": -0.190949 * Ha_to_eV, + "efermi": -0.190000 * Ha_to_eV, + "lumo": -0.189724 * Ha_to_eV, + "emax": -0.042437 * Ha_to_eV, + "egap": 0.001225 * Ha_to_eV, + "is_metal": False, # Oh god oh god oh god + "fluid": "LinearPCM", + "total_electrons": 325.541406, + "nbands": 195, + "nat": 41, + "t_s": 2028.57, + "opt_type": "IonicMinimize", + "prefix": "$VAR", + "etype": "G", + "converged": True, + "ecomponents": example_ionmin_outfile_known_ecomp, +} + +noeigstats_outfile_path = ex_files_dir / Path("noeigstats.out") +noeigstats_outfile_known_simple = { + "mu": -0.050095169 * Ha_to_eV, + "efermi": -0.050095169 * Ha_to_eV, +} + +problem2_outfile_path = ex_files_dir / Path("problem2.out") +problem2_outfile_known_simple = { + "mu": 0.464180124 * Ha_to_eV, +} + +etot_etype_outfile_path = ex_files_dir / Path("etot_etype.out") +etot_etype_outfile_known_simple = { + "e": -17.265553748795949 * Ha_to_eV, + "elec_grad_k": 2.991e-07, +} + +partial_lattice_init_outfile_path = ex_files_dir / Path("partial_lattice_init.out") +partial_lattice_init_outfile_known_lattice = { + "00": 13.850216000000000 * bohr_to_ang, + "01": 0.000000000000000 * bohr_to_ang, + "02": -0.297459000000000 * bohr_to_ang, + "10": -4.625257000000000 * bohr_to_ang, + "11": 13.055094000000000 * bohr_to_ang, + "12": -0.297459000000000 * bohr_to_ang, + "20": 0.000000000000000 * bohr_to_ang, + "21": 0.000000000000000 * bohr_to_ang, + "22": 54.648857000000000 * bohr_to_ang, +} + + +ex_outfileslice1_fname = ex_files_dir / "ex_out_slice_latmin" +ex_outfileslice2_fname = ex_files_dir / "ex_out_slice_ionmin" +with open(ex_outfileslice1_fname) as f: + ex_outfileslice1 = list.copy(list(f)) +with open(ex_outfileslice2_fname) as f: + ex_outfileslice2 = list.copy(list(f)) + +ex_jstruc_slice_fname1 = ex_files_dir / "ex_text_slice_forJAtoms_latmin" +ex_jstruc_slice1 = [] +with open(ex_jstruc_slice_fname1) as f: + ex_jstruc_slice1 = list.copy(list(f)) + + +ex_jstruc_slice_fname2 = ex_files_dir / "ex_text_slice_forJAtoms_latmin2" +ex_jstruc_slice2 = [] +with open(ex_jstruc_slice_fname2) as f: + ex_jstruc_slice2 = list.copy(list(f)) + +# JESteps test knowns + + +ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 \ + nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" +ex_fillings_line1_known = { + "mu": 0.714406772 * Ha_to_eV, + "nelectrons": 64.0, + "abs_magneticmoment": 0.00578, + "tot_magneticmoment": -0.00141, +} + +ex_fillings_line2 = "FillingsUpdate: mu: +0.814406772 \ + nElectrons: 60.000000 magneticMoment: [ Abs: 0.0578 Tot: -0.0141 ]" +ex_fillings_line2_known = { + "mu": 0.814406772 * Ha_to_eV, + "nelectrons": 60.0, + "abs_magneticmoment": 0.0578, + "tot_magneticmoment": -0.0141, +} + +ex_subspace_line1 = "SubspaceRotationAdjust: set factor to 0.229" +ex_subspace_line1_known = {"subspacerotationadjust": 0.229} + +ex_subspace_line2 = "SubspaceRotationAdjust: set factor to 0.329" +ex_subspace_line2_known = {"subspacerotationadjust": 0.329} + +ex_iter_line1 = "ElecMinimize: Iter: 6 F: -246.531038317370076\ + |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06\ + t[s]: 248.68" +ex_iter_line1_known = { + "nstep": 6, + "e": -246.531038317370076 * Ha_to_eV, + "grad_k": 6.157e-08, + "alpha": 5.534e-01, + "linmin": -4.478e-06, + "t_s": 248.68, +} + +ex_iter_line2 = "ElecMinimize: Iter: 7 F: -240.531038317370076\ + |grad|_K: 6.157e-07 alpha: 5.534e-02 linmin: -5.478e-06\ + t[s]: 48.68" +ex_iter_line2_known = { + "nstep": 7, + "e": -240.531038317370076 * Ha_to_eV, + "grad_k": 6.157e-07, + "alpha": 5.534e-02, + "linmin": -5.478e-06, + "t_s": 48.68, +} + + +ex_jstep_lines1 = [ex_fillings_line1, ex_subspace_line1, ex_iter_line1] +ex_jstep_lines2 = [ex_fillings_line2, ex_subspace_line2, ex_iter_line2] +ex_jstep_known1 = {} +for known1 in [ex_fillings_line1_known, ex_iter_line1_known, ex_subspace_line1_known]: + ex_jstep_known1.update(known1) +ex_jstep_known2 = {} +for known2 in [ex_fillings_line2_known, ex_iter_line2_known, ex_subspace_line2_known]: + ex_jstep_known2.update(known2) diff --git a/tests/io/jdftx/test_jdftxoutfile.py b/tests/io/jdftx/test_jdftxoutfile.py new file mode 100644 index 00000000000..90740cd1f72 --- /dev/null +++ b/tests/io/jdftx/test_jdftxoutfile.py @@ -0,0 +1,73 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING + +import pytest + +from pymatgen.io.jdftx.outputs import JDFTXOutfile + +from .conftest import ( + etot_etype_outfile_known_simple, + etot_etype_outfile_path, + example_ionmin_outfile_known, + example_ionmin_outfile_known_simple, + example_ionmin_outfile_path, + example_latmin_outfile_known, + example_latmin_outfile_known_simple, + example_latmin_outfile_path, + example_sp_outfile_known, + example_sp_outfile_known_simple, + example_sp_outfile_path, + jdftxoutfile_fromfile_matches_known, + jdftxoutfile_fromfile_matches_known_simple, + noeigstats_outfile_known_simple, + noeigstats_outfile_path, + partial_lattice_init_outfile_known_lattice, + partial_lattice_init_outfile_path, + problem2_outfile_known_simple, + problem2_outfile_path, +) + +if TYPE_CHECKING: + from pathlib import Path + + +@pytest.mark.parametrize( + ("filename", "known"), + [ + (example_sp_outfile_path, example_sp_outfile_known), + (example_latmin_outfile_path, example_latmin_outfile_known), + (example_ionmin_outfile_path, example_ionmin_outfile_known), + ], +) +def test_JDFTXOutfile_fromfile(filename: Path, known: dict): + jdftxoutfile_fromfile_matches_known(filename, known) + + +@pytest.mark.parametrize( + ("filename", "known"), + [ + (example_sp_outfile_path, example_sp_outfile_known_simple), + (example_latmin_outfile_path, example_latmin_outfile_known_simple), + (example_ionmin_outfile_path, example_ionmin_outfile_known_simple), + (noeigstats_outfile_path, noeigstats_outfile_known_simple), + (problem2_outfile_path, problem2_outfile_known_simple), + (etot_etype_outfile_path, etot_etype_outfile_known_simple), + ], +) +def test_JDFTXOutfile_fromfile_simple(filename: Path, known: dict): + jdftxoutfile_fromfile_matches_known_simple(filename, known) + + +@pytest.mark.parametrize( + ("filename", "latknown"), + [ + (partial_lattice_init_outfile_path, partial_lattice_init_outfile_known_lattice), + ], +) +def test_JDFTXOutfile_default_struc_inheritance(filename: Path, latknown: dict): + jof = JDFTXOutfile.from_file(filename) + lattice = jof.lattice + for i in range(3): + for j in range(3): + assert pytest.approx(lattice[i][j]) == latknown[f"{i}{j}"] diff --git a/tests/io/jdftx/test_jdftxoutfileslice.py b/tests/io/jdftx/test_jdftxoutfileslice.py new file mode 100644 index 00000000000..b25df6e472e --- /dev/null +++ b/tests/io/jdftx/test_jdftxoutfileslice.py @@ -0,0 +1,228 @@ +from __future__ import annotations + +import math +import re +from pathlib import Path + +import numpy as np +import pytest + +from pymatgen.core.trajectory import Trajectory +from pymatgen.core.units import Ha_to_eV, ang_to_bohr +from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice +from pymatgen.util.testing import TEST_FILES_DIR + +from .conftest import ex_outfileslice1 as ex_slice1 + +ex_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "example_files" + + +def test_jdftxoutfileslice_stringify(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + out_str = str(joutslice) + assert isinstance(out_str, str) + assert len(out_str) + + +def test_jdftxoutfileslice_converge(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + assert joutslice.is_converged + + +def test_jdftxoutfileslice_trajectory(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + traj = joutslice.trajectory + assert isinstance(traj, Trajectory) + del joutslice.jsettings_lattice.params["niterations"] + with pytest.raises(ValueError, match=re.escape("Unknown issue due to partial initialization of settings objects.")): + traj = joutslice.trajectory + + +def test_get_broadeningvars(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + btype = "btype" + bval = 1.0 + text = [f"elec-smearing {btype} {bval}"] + broadening_type, broadening = joutslice._get_broadeningvars(text) + assert broadening_type == btype + assert broadening == pytest.approx(bval) + broadening_type, broadening = joutslice._get_broadeningvars([]) + assert broadening_type is None + assert broadening == pytest.approx(0.0) + + +def test_get_truncationvars(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + joutslice.is_bgw = True + with pytest.raises(ValueError, match="BGW slab Coulomb truncation must be along z!"): + joutslice._get_truncationvars(["coulomb-interaction Slab 010"]) + with pytest.raises(ValueError, match="BGW wire Coulomb truncation must be periodic in z!"): + joutslice._get_truncationvars(["coulomb-interaction Cylindrical 010"]) + with pytest.raises(ValueError, match="Problem with this truncation!"): + joutslice._get_truncationvars(["coulomb-interaction barbie 010"]) + truncation_type, truncation_radius = joutslice._get_truncationvars( + ["coulomb-interaction Spherical", "Initialized spherical truncation of radius 1.0"] + ) + assert truncation_type == "spherical" + assert truncation_radius == pytest.approx(1.0 / ang_to_bohr) + + +def test_get_rho_cutoff(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + text = ["elec-cutoff 1.0"] + joutslice.pwcut = None + rhocut = joutslice._get_rho_cutoff(text) + assert joutslice.pwcut == pytest.approx(1.0 * Ha_to_eV) + assert rhocut == pytest.approx(joutslice.pwcut * 4) + + +def test_get_eigstats_varsdict(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + evardict = joutslice._get_eigstats_varsdict([], "$VAR") + for key in evardict: + assert evardict[key] is None + joutslice._set_eigvars([]) + for key in evardict: + if key != "efermi": + assert getattr(joutslice, key) is None + for key in ["efermi", "mu"]: + assert getattr(joutslice, key) is not None + + +def test_get_pp_type(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + assert joutslice._get_pp_type(["Reading pseudopotential file root/PAW:"]) is None + assert joutslice._get_pp_type(["Reading pseudopotential file not_SG15/GBRV"]) == "GBRV" + assert joutslice._get_pp_type(["Reading pseudopotential file not_GBRV/SG15"]) == "SG15" + + +def test_set_pseudo_vars_t1(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + # Just need more bound sets than there are atom types + text = [ + "Reading pseudopotential file not_SG15/GBRV", + "10 valence electrons ", + "", + "Reading pseudopotential file not_SG15/GBRV", + "10 valence electrons ", + "", + "Reading pseudopotential file not_SG15/GBRV", + "10 valence electrons ", + "", + "Reading pseudopotential file not_SG15/GBRV", + "10 valence electrons ", + "", + "Reading pseudopotential file not_SG15/GBRV", + "10 valence electrons ", + "", + "Reading pseudopotential file not_SG15/GBRV", + "10 valence electrons ", + "", + ] + joutslice._total_electrons_backup = None + joutslice.jstrucs = None + with pytest.raises(ValueError, match="Total electrons and semicore electrons must be set."): + joutslice._set_pseudo_vars_t1(text) + joutslice.atom_elements = None + with pytest.raises(ValueError, match="Atom elements not set yet."): + joutslice._set_pseudo_vars_t1(text) + joutslice.atom_types = None + with pytest.raises(ValueError, match="Pseudopotential data cannot be allocated without atom types."): + joutslice._set_pseudo_vars_t1(text) + + +def test_set_geomopt_vars(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + joutslice.jsettings_ionic = None + with pytest.raises(ValueError, match="Unknown issue in setting settings objects"): + joutslice._set_geomopt_vars([]) + + +def test_set_orb_fillings_nobroad(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + joutslice._set_orb_fillings_nobroad(1) + assert joutslice.homo_filling == pytest.approx(2) + assert joutslice.lumo_filling == pytest.approx(0) + + +def test_set_orb_fillings_broad(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + joutslice.lumo = None + with pytest.raises(ValueError, match="Cannot set orbital fillings with broadening with self.lumo as None"): + joutslice._set_orb_fillings() + joutslice.homo = None + with pytest.raises(ValueError, match="Cannot set orbital fillings with broadening with self.homo as None"): + joutslice._set_orb_fillings() + joutslice.efermi = None + with pytest.raises(ValueError, match="Cannot set orbital fillings with broadening with self.efermi as None"): + joutslice._set_orb_fillings() + joutslice.broadening = None + with pytest.raises(ValueError, match="Cannot set orbital fillings with broadening with self.broadening as None"): + joutslice._set_orb_fillings() + joutslice.broadening_type = None + joutslice.nspin = None + with pytest.raises(ValueError, match="Cannot set homo/lumo filling with self.nspin as None"): + joutslice._set_orb_fillings() + + +def test_set_lattice_vars(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + joutslice.jstrucs = None + with pytest.raises(ValueError, match="No structures found in out file."): + joutslice._set_lattice_vars([]) + + +def test_set_ecomponents(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + joutslice.jstrucs = None + with pytest.raises(ValueError, match="No structures found in out file."): + joutslice._set_ecomponents([]) + + +def test_calculate_filling(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + broadening = 1.0 + eig = 0.5 + efermi = 0.6 + x = (eig - efermi) / (2.0 * broadening) + assert 0.5 * (1 - np.tanh(x)) == pytest.approx(joutslice._calculate_filling("Fermi", broadening, eig, efermi)) + assert 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5) == pytest.approx( + joutslice._calculate_filling("MP1", broadening, eig, efermi) + ) + assert 0.5 * (1 - math.erf(x)) == pytest.approx(joutslice._calculate_filling("Gauss", broadening, eig, efermi)) + assert 0.5 * (1 - math.erf(x + 0.5**0.5)) + np.exp(-1 * (x + 0.5**0.5) ** 2) / (2 * np.pi) ** 0.5 == pytest.approx( + joutslice._calculate_filling("Cold", broadening, eig, efermi) + ) + with pytest.raises(NotImplementedError, match="Have not added other broadening types"): + joutslice._calculate_filling("Unknown", broadening, eig, efermi) + + +def test_determine_is_metal(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + for varname in ["lumo_filling", "homo_filling", "nspin"]: + setattr(joutslice, varname, None) + with pytest.raises(ValueError, match=f"Cannot determine if system is metal - self.{varname} undefined"): + joutslice.determine_is_metal() + + +def test_write(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + with pytest.raises(NotImplementedError): + joutslice.write() + + +def test_to_dict(): + joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) + out_dict = joutslice.to_dict() + assert isinstance(out_dict, dict) + + +# Make sure all possible exceptions are caught when none_on_error is True +@pytest.mark.parametrize(("ex_slice"), [(ex_slice1)]) +def test_none_on_partial(ex_slice: list[str]): + # freq = 1 takes about 5 seconds so cutting down the number of tests is needed + freq = 5 + for i in range(int(len(ex_slice) / freq)): + test_slice = ex_slice[: -(i * freq)] + joutslice = JDFTXOutfileSlice._from_out_slice(test_slice, none_on_error=True) + assert isinstance(joutslice, JDFTXOutfileSlice | None) From 8d3cc80d8c7f90452d757c623af18ec4dca5ab83 Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Thu, 21 Nov 2024 16:34:39 -0700 Subject: [PATCH 02/18] sourcing output code from master to this branch --- tests/io/jdftx/test_jelsteps.py | 107 ++++++++++++++++ tests/io/jdftx/test_joutstructure.py | 171 ++++++++++++++++++++++++++ tests/io/jdftx/test_joutstructures.py | 93 ++++++++++++++ tests/io/jdftx/test_output_utils.py | 75 +++++++++++ tests/io/jdftx/test_repr_out.py | 78 ++++++++++++ 5 files changed, 524 insertions(+) create mode 100644 tests/io/jdftx/test_jelsteps.py create mode 100644 tests/io/jdftx/test_joutstructure.py create mode 100644 tests/io/jdftx/test_joutstructures.py create mode 100644 tests/io/jdftx/test_output_utils.py create mode 100644 tests/io/jdftx/test_repr_out.py diff --git a/tests/io/jdftx/test_jelsteps.py b/tests/io/jdftx/test_jelsteps.py new file mode 100644 index 00000000000..3a465ca9742 --- /dev/null +++ b/tests/io/jdftx/test_jelsteps.py @@ -0,0 +1,107 @@ +from __future__ import annotations + +from typing import Any + +import pytest +from pytest import approx + +from pymatgen.io.jdftx.jelstep import JElStep, JElSteps + +from .conftest import ( + ex_fillings_line1, + ex_fillings_line1_known, + ex_iter_line1, + ex_iter_line1_known, + ex_subspace_line1, + ex_subspace_line1_known, +) +from .conftest import ex_jstep_known1 as ex_known1 +from .conftest import ex_jstep_known2 as ex_known2 +from .conftest import ex_jstep_lines1 as ex_lines1 +from .conftest import ex_jstep_lines2 as ex_lines2 + + +def is_right_known(val: Any, ex_known_val: Any): + if isinstance(val, type(ex_known_val)): + result = ex_known_val == approx(val) if isinstance(val, float) else ex_known_val == val + else: + result = False + return result + + +@pytest.mark.parametrize( + ("exfill_line", "exfill_known", "exiter_line", "exiter_known", "exsubspace_line", "exsubspace_known"), + [ + ( + ex_fillings_line1, + ex_fillings_line1_known, + ex_iter_line1, + ex_iter_line1_known, + ex_subspace_line1, + ex_subspace_line1_known, + ) + ], +) +def test_JElStep_known( + exfill_line: str, + exfill_known: dict[str, float], + exiter_line: str, + exiter_known: dict[str, float], + exsubspace_line: str, + exsubspace_known: dict[str, float], + etype: str = "F", + eitertype="ElecMinimize", +): + ex_lines_collect = [exiter_line, exfill_line, exsubspace_line, ""] # Empty line added for coverage + jei = JElStep._from_lines_collect(ex_lines_collect, eitertype, etype) + str(jei) + ex_known = {} + for dictlike in [exfill_known, exiter_known, exsubspace_known]: + ex_known.update(dictlike) + for var in [ + "mu", + "nelectrons", + "abs_magneticmoment", + "tot_magneticmoment", + "nstep", + "e", + "grad_k", + "alpha", + "linmin", + "t_s", + "subspacerotationadjust", + ]: + val = getattr(jei, var) + assert is_right_known(val, ex_known[var]) + + +@pytest.mark.parametrize(("ex_lines", "ex_knowns"), [([ex_lines1, ex_lines2], [ex_known1, ex_known2])]) +def test_JElSteps_known( + ex_lines: list[list[str]], + ex_knowns: list[dict], + etype: str = "F", + eitertype="ElecMinimize", +): + text_slice = [line for exl in ex_lines for line in exl] + jeis = JElSteps._from_text_slice(text_slice, opt_type=eitertype, etype=etype) + for var in [ + "mu", + "nelectrons", + "abs_magneticmoment", + "tot_magneticmoment", + "nstep", + "e", + "grad_k", + "alpha", + "linmin", + "t_s", + "subspacerotationadjust", + ]: + val = getattr(jeis, var) + assert is_right_known(val, ex_knowns[-1][var]) + for i in range(len(ex_lines)): + val2 = getattr(jeis[i], var) + assert is_right_known(val2, ex_knowns[i][var]) + + +ex_text_slice = [ex_fillings_line1, ex_subspace_line1, ex_iter_line1] diff --git a/tests/io/jdftx/test_joutstructure.py b/tests/io/jdftx/test_joutstructure.py new file mode 100644 index 00000000000..2fc12e9591d --- /dev/null +++ b/tests/io/jdftx/test_joutstructure.py @@ -0,0 +1,171 @@ +from __future__ import annotations + +from pathlib import Path + +import numpy as np +import pytest +from pytest import approx + +from pymatgen.core.units import Ha_to_eV, bohr_to_ang +from pymatgen.io.jdftx.joutstructure import JOutStructure +from pymatgen.util.testing import TEST_FILES_DIR + +from .conftest import ex_jstruc_slice1 as ex_slice1 +from .conftest import ex_jstruc_slice2 as ex_slice2 + +ex_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "example_files" +ex_slice1_known = { + "nstep": 0, + "etype": "F", + "E": -246.5310079002406667 * Ha_to_eV, + "Eewald": -214.6559882144248945 * Ha_to_eV, + "EH": 28.5857387723713110 * Ha_to_eV, + "Eloc": -40.1186842665999635 * Ha_to_eV, + "Enl": -69.0084493129606642 * Ha_to_eV, + "EvdW": -0.1192533377321287 * Ha_to_eV, + "Exc": -90.7845534796796727 * Ha_to_eV, + "Exc_core": 50.3731883713289008 * Ha_to_eV, + "KE": 89.1972709081141488 * Ha_to_eV, + "Etot": -246.5307305595829348 * Ha_to_eV, + "TS": 0.0002773406577414 * Ha_to_eV, + "F": -246.5310079002406667 * Ha_to_eV, + "mu0": 0.713855355 * Ha_to_eV, + "mu-1": 0.703866408 * Ha_to_eV, + "E0": -246.455370884127575 * Ha_to_eV, + "E-1": -246.531007900240667 * Ha_to_eV, + "nEminSteps": 18, + "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", + "conv": True, + "cell_00": 6.16844 * bohr_to_ang, + "strain_00": 10.0, + "stress_00": -1.69853e-06 * Ha_to_eV / bohr_to_ang**3, + "nAtoms": 8, + "posn0": np.array([0.000011000000000, 2.394209000000000, 1.474913000000000]) * bohr_to_ang, + "force0": np.array([0.000003219385226, 0.000024941936105, -0.000004667309539]) * (Ha_to_eV / bohr_to_ang), + "posn-1": np.array([0.000007000000000, 9.175312000000002, 4.423851000000000]) * bohr_to_ang, + "force-1": np.array([0.000000021330734, -0.000015026361853, -0.000010315177459]) * (Ha_to_eV / bohr_to_ang), + "ox0": 0.048, + "mag0": 0.000, + "ox-1": -0.034, + "mag-1": 0.000, +} +ex_slice2_known = { + "nstep": 9, + "etype": "F", + "E": -246.5310079002406667 * Ha_to_eV, + "Eewald": -214.6559882144248945 * Ha_to_eV, + "EH": 28.5857387723713110 * Ha_to_eV, + "Eloc": -40.1186842665999635 * Ha_to_eV, + "Enl": -69.0084493129606642 * Ha_to_eV, + "EvdW": -0.1192533377321287 * Ha_to_eV, + "Exc": -90.7845534796796727 * Ha_to_eV, + "Exc_core": 50.3731883713289008 * Ha_to_eV, + "KE": 89.1972709081141488 * Ha_to_eV, + "Etot": -246.5307305595829348 * Ha_to_eV, + "TS": 0.0002773406577414 * Ha_to_eV, + "F": -246.5310079002406667 * Ha_to_eV, + "mu0": 1.713855355 * Ha_to_eV, + "mu-1": 0.703866408 * Ha_to_eV, + "E0": -246.455370884127575 * Ha_to_eV, + "E-1": -246.531007900240667 * Ha_to_eV, + "nEminSteps": 18, + "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", + "conv": True, + "cell_00": 6.16844 * bohr_to_ang, + "strain_00": 10.0, + "stress_00": -1.69853e-06 * Ha_to_eV / bohr_to_ang**3, + "nAtoms": 8, + "posn0": np.array([0.000011000000000, 2.394209000000000, 1.474913000000000]) * bohr_to_ang, + "force0": np.array([0.000003219385226, 0.000024941936105, -0.000004667309539]) * (Ha_to_eV / bohr_to_ang), + "posn-1": np.array([0.000007000000000, 9.175312000000002, 4.423851000000000]) * bohr_to_ang, + "force-1": np.array([0.000000021330734, -0.000015026361853, -0.000010315177459]) * (Ha_to_eV / bohr_to_ang), + "ox0": 0.048, + "mag0": 0.000, + "ox-1": -0.034, + "mag-1": 0.100, +} + + +@pytest.mark.parametrize(("eslice", "eknowns"), [(ex_slice1, ex_slice1_known), (ex_slice2, ex_slice2_known)]) +def test_jstructure(eslice: list[str], eknowns: dict): + jst = JOutStructure._from_text_slice(eslice, opt_type="lattice") + str(jst) + assert jst.nstep == eknowns["nstep"] + assert jst.etype == eknowns["etype"] + assert approx(eknowns["E"]) == jst.e + assert jst.ecomponents["Eewald"] == approx(eknowns["Eewald"]) + assert jst.ecomponents["EH"] == approx(eknowns["EH"]) + assert jst.ecomponents["Eloc"] == approx(eknowns["Eloc"]) + assert jst.ecomponents["Enl"] == approx(eknowns["Enl"]) + assert jst.ecomponents["EvdW"] == approx(eknowns["EvdW"]) + assert jst.ecomponents["Exc"] == approx(eknowns["Exc"]) + assert jst.ecomponents["Exc_core"] == approx(eknowns["Exc_core"]) + assert jst.ecomponents["KE"] == approx(eknowns["KE"]) + assert jst.ecomponents["Etot"] == approx(eknowns["Etot"]) + assert jst.ecomponents["TS"] == approx(eknowns["TS"]) + assert jst.ecomponents["F"] == approx(eknowns["F"]) + assert jst.elecmindata[0].mu == approx(eknowns["mu0"]) + assert jst.elecmindata[-1].mu == approx(eknowns["mu-1"]) + assert approx(eknowns["E0"]) == jst.elecmindata[0].e + assert approx(eknowns["E-1"]) == jst.elecmindata[-1].e + assert len(jst.elecmindata) == eknowns["nEminSteps"] + assert len(jst.forces) == eknowns["nAtoms"] + assert len(jst.cart_coords) == eknowns["nAtoms"] + assert jst.elecmindata.converged_reason == eknowns["EconvReason"] + assert jst.elecmindata.converged == eknowns["conv"] + assert jst.lattice.matrix[0, 0] == approx(eknowns["cell_00"]) + assert jst.strain[0, 0] == approx(eknowns["strain_00"]) + assert jst.stress[0, 0] == approx(eknowns["stress_00"]) + for i in range(3): + assert jst.cart_coords[0][i] == approx(eknowns["posn0"][i]) + assert jst.forces[0][i] == approx(eknowns["force0"][i]) + assert jst.cart_coords[-1][i] == approx(eknowns["posn-1"][i]) + assert jst.forces[-1][i] == approx(eknowns["force-1"][i]) + assert jst.charges[0] == approx(eknowns["ox0"]) + assert jst.magnetic_moments[0] == approx(eknowns["mag0"]) + assert jst.charges[-1] == approx(eknowns["ox-1"]) + assert jst.magnetic_moments[-1] == approx(eknowns["mag-1"]) + + +@pytest.mark.parametrize(("eslices", "eknownss"), [([ex_slice1, ex_slice2], [ex_slice1_known, ex_slice2_known])]) +def test_jstructure_instance_vars(eslices: list[list[str]], eknownss: list[dict]): + jsts = [JOutStructure._from_text_slice(eslice, opt_type="lattice") for eslice in eslices] + for i, jst in enumerate(jsts): + eknowns = eknownss[i] + jst = JOutStructure._from_text_slice(eslices[i], opt_type="lattice") + assert jst.nstep == eknowns["nstep"] + assert jst.etype == eknowns["etype"] + assert approx(eknowns["E"]) == jst.e + assert jst.ecomponents["Eewald"] == approx(eknowns["Eewald"]) + assert jst.ecomponents["EH"] == approx(eknowns["EH"]) + assert jst.ecomponents["Eloc"] == approx(eknowns["Eloc"]) + assert jst.ecomponents["Enl"] == approx(eknowns["Enl"]) + assert jst.ecomponents["EvdW"] == approx(eknowns["EvdW"]) + assert jst.ecomponents["Exc"] == approx(eknowns["Exc"]) + assert jst.ecomponents["Exc_core"] == approx(eknowns["Exc_core"]) + assert jst.ecomponents["KE"] == approx(eknowns["KE"]) + assert jst.ecomponents["Etot"] == approx(eknowns["Etot"]) + assert jst.ecomponents["TS"] == approx(eknowns["TS"]) + assert jst.ecomponents["F"] == approx(eknowns["F"]) + assert jst.elecmindata[0].mu == approx(eknowns["mu0"]) + assert jst.elecmindata[-1].mu == approx(eknowns["mu-1"]) + assert approx(eknowns["E0"]) == jst.elecmindata[0].e + assert approx(eknowns["E-1"]) == jst.elecmindata[-1].e + assert len(jst.elecmindata) == eknowns["nEminSteps"] + assert len(jst.forces) == eknowns["nAtoms"] + assert len(jst.cart_coords) == eknowns["nAtoms"] + assert jst.elecmindata.converged_reason == eknowns["EconvReason"] + assert jst.elecmindata.converged == eknowns["conv"] + assert jst.lattice.matrix[0, 0] == approx(eknowns["cell_00"]) + assert jst.strain[0, 0] == approx(eknowns["strain_00"]) + assert jst.stress[0, 0] == approx(eknowns["stress_00"]) + for i in range(3): + assert jst.cart_coords[0][i] == approx(eknowns["posn0"][i]) + assert jst.forces[0][i] == approx(eknowns["force0"][i]) + assert jst.cart_coords[-1][i] == approx(eknowns["posn-1"][i]) + assert jst.forces[-1][i] == approx(eknowns["force-1"][i]) + assert jst.charges[0] == approx(eknowns["ox0"]) + assert jst.magnetic_moments[0] == approx(eknowns["mag0"]) + assert jst.charges[-1] == approx(eknowns["ox-1"]) + assert jst.magnetic_moments[-1] == approx(eknowns["mag-1"]) + assert jst.mu is not None diff --git a/tests/io/jdftx/test_joutstructures.py b/tests/io/jdftx/test_joutstructures.py new file mode 100644 index 00000000000..e1ae6fe0835 --- /dev/null +++ b/tests/io/jdftx/test_joutstructures.py @@ -0,0 +1,93 @@ +from __future__ import annotations + +from pathlib import Path + +import pytest +from pytest import approx + +from pymatgen.core.units import Ha_to_eV +from pymatgen.io.jdftx.joutstructures import JOutStructure, JOutStructures +from pymatgen.util.testing import TEST_FILES_DIR + +ex_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "example_files" +ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" +ex_outslice1 = [] +with open(ex_outslice_fname1) as f: + ex_outslice1 = list.copy(list(f)) +ex_outslice1_known = { + "mu0_0": 0.713855355 * Ha_to_eV, + "mu0_-1": 0.703866408 * Ha_to_eV, + "nEminSteps0": 18, + "etype0": "F", + "E0": -246.531007900240667 * Ha_to_eV, + "conv0": True, + "mu-1_0": 0.704400512 * Ha_to_eV, + "mu-1_-1": 0.704399109 * Ha_to_eV, + "nEminSteps-1": 4, + "etype-1": "F", + "E-1": -246.531042396724303 * Ha_to_eV, + "nGeomSteps": 7, + "conv-1": True, + "nelec0_0": 64.0, + "nelec0_-1": 64.0, + "nelec-1_0": 64.0, + "nelec-1_-1": 64.0, +} +ex_outslice_fname2 = ex_files_dir / "ex_out_slice_ionmin" +with open(ex_outslice_fname2) as f: + ex_outslice2 = list.copy(list(f)) +ex_outslice2_known = { + "mu0_0": -0.190000000 * Ha_to_eV, + "mu0_-1": -0.190000000 * Ha_to_eV, + "nEminSteps0": 101, + "etype0": "G", + "E0": -1058.990493255521415 * Ha_to_eV, + "conv0": False, + "mu-1_0": -0.190000000 * Ha_to_eV, + "mu-1_-1": -0.190000000 * Ha_to_eV, + "nEminSteps-1": 13, + "etype-1": "G", + "E-1": -1059.062593502930213 * Ha_to_eV, + "nGeomSteps": 7, + "conv-1": True, + "nelec0_0": 325.000000, + "nelec0_-1": 325.610434, + "nelec-1_0": 325.541001, + "nelec-1_-1": 325.541406, +} + + +@pytest.mark.parametrize( + ("ex_slice", "ex_slice_known", "opt_type"), + [(ex_outslice1, ex_outslice1_known, "lattice")], +) +def test_jstructures(ex_slice: list[str], ex_slice_known: dict[str, float], opt_type: str): + jstruct = JOutStructures._from_out_slice(ex_slice, opt_type=opt_type) + assert isinstance(jstruct, JOutStructures) + assert isinstance(jstruct[0], JOutStructure) + assert jstruct[0].elecmindata[0].mu == approx(ex_slice_known["mu0_0"]) + assert jstruct[0].elecmindata[-1].mu == approx(ex_slice_known["mu0_-1"]) + assert jstruct[-1].elecmindata[0].mu == approx(ex_slice_known["mu-1_0"]) + assert jstruct[-1].elecmindata[-1].mu == approx(ex_slice_known["mu-1_-1"]) + assert jstruct.elecmindata[-1].mu == approx(ex_slice_known["mu-1_-1"]) + assert jstruct.elecmindata.mu == approx(ex_slice_known["mu-1_-1"]) + assert jstruct.mu == approx(ex_slice_known["mu-1_-1"]) + assert jstruct["mu"] == approx(ex_slice_known["mu-1_-1"]) + assert jstruct[0].elecmindata[0].nelectrons == approx(ex_slice_known["nelec0_0"]) + assert jstruct[0].elecmindata[-1].nelectrons == approx(ex_slice_known["nelec0_-1"]) + assert jstruct[-1].elecmindata[0].nelectrons == approx(ex_slice_known["nelec-1_0"]) + assert jstruct[-1].elecmindata[-1].nelectrons == approx(ex_slice_known["nelec-1_-1"]) + assert jstruct.elecmindata[-1].nelectrons == approx(ex_slice_known["nelec-1_-1"]) + assert len(jstruct[0].elecmindata) == ex_slice_known["nEminSteps0"] + assert len(jstruct[-1].elecmindata) == ex_slice_known["nEminSteps-1"] + assert len(jstruct.elecmindata) == ex_slice_known["nEminSteps-1"] + assert jstruct[0].etype == ex_slice_known["etype0"] + assert approx(ex_slice_known["E0"]) == jstruct[0].e + assert jstruct[-1].etype == ex_slice_known["etype-1"] + assert jstruct.etype == ex_slice_known["etype-1"] + assert approx(ex_slice_known["E-1"]) == jstruct[-1].e + assert jstruct[0].elecmindata.converged == ex_slice_known["conv0"] + assert jstruct[-1].elecmindata.converged == ex_slice_known["conv-1"] + assert jstruct.elecmindata.converged == ex_slice_known["conv-1"] + assert len(jstruct) == ex_slice_known["nGeomSteps"] + assert jstruct.selective_dynamics is not None diff --git a/tests/io/jdftx/test_output_utils.py b/tests/io/jdftx/test_output_utils.py new file mode 100644 index 00000000000..e4178eadf7c --- /dev/null +++ b/tests/io/jdftx/test_output_utils.py @@ -0,0 +1,75 @@ +from __future__ import annotations + +import pytest + +from pymatgen.io.jdftx._output_utils import find_first_range_key, get_start_lines, multi_getattr, multi_hasattr +from pymatgen.io.jdftx.joutstructures import _get_joutstructures_start_idx + + +def test_get_start_lines(): + with pytest.raises(ValueError, match="Outfile parser fed an empty file."): + get_start_lines([]) + with pytest.raises(ValueError, match="No JDFTx calculations found in file."): + get_start_lines(["\n", "\n"]) + + +def test_find_first_range_key(): + out1 = find_first_range_key("barbie", ["barbie"]) + assert len(out1) == 1 + assert out1[0] == 0 + out1 = find_first_range_key("barbie", ["# barbie"]) + assert len(out1) == 0 + out1 = find_first_range_key("barbie", ["# barbie"], skip_pound=True) + assert len(out1) == 1 + assert out1[0] == 0 + out1 = find_first_range_key("barbie", ["barbie", "barbie", "barbie"]) + assert len(out1) == 3 + out1 = find_first_range_key("barbie", ["barbie", "ken", "barbie"]) + assert len(out1) == 2 + out1 = find_first_range_key("barbie", ["barbie", "ken", "barbie"], startline=1) + assert len(out1) == 1 + + +def test_get_joutstructures_start_idx(): + start_flag = "barbie" + assert _get_joutstructures_start_idx(["ken", "barbie"], out_slice_start_flag=start_flag) == 1 + assert _get_joutstructures_start_idx(["barbie", "ken"], out_slice_start_flag=start_flag) == 0 + assert _get_joutstructures_start_idx(["ken", "ken"], out_slice_start_flag=start_flag) is None + + +def test_multihasattr(): + class A: + def __init__(self): + self.v1: int = 1 + + class B: + def __init__(self): + self.a = A() + self.v2: int = 2 + + a = A() + b = B() + assert multi_hasattr(a, "v1") + assert multi_hasattr(b, "a") + assert multi_hasattr(b, "a.v1") + assert not multi_hasattr(b, "a.v2") + assert not multi_hasattr(b, "v1") + + +def test_multigetattr(): + class A: + def __init__(self): + self.v1: int = 1 + + class B: + def __init__(self): + self.a = A() + self.v2: int = 2 + + a = A() + b = B() + assert multi_getattr(a, "v1") == 1 + assert multi_getattr(b, "v2") == 2 + assert multi_getattr(b, "a.v1") == 1 + with pytest.raises(AttributeError): + multi_getattr(b, "v1") diff --git a/tests/io/jdftx/test_repr_out.py b/tests/io/jdftx/test_repr_out.py new file mode 100644 index 00000000000..d3aaa3888d1 --- /dev/null +++ b/tests/io/jdftx/test_repr_out.py @@ -0,0 +1,78 @@ +from __future__ import annotations + +from typing import TYPE_CHECKING, Any + +import pytest + +from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice +from pymatgen.io.jdftx.jelstep import JElStep, JElSteps +from pymatgen.io.jdftx.joutstructures import JOutStructure, JOutStructures +from pymatgen.io.jdftx.outputs import JDFTXOutfile + +from .conftest import ex_jstep_lines1, ex_jstep_lines2, ex_jstruc_slice1, ex_outfileslice1, example_sp_outfile_path + +if TYPE_CHECKING: + from collections.abc import Callable + + +@pytest.mark.parametrize( + ("init_meth", "init_var", "add_checks"), + [ + (JDFTXOutfile, example_sp_outfile_path, lambda dir_repr: None), + (JDFTXOutfileSlice._from_out_slice, ex_outfileslice1, lambda dir_repr: None), + (lambda x: JOutStructures._from_out_slice(x, opt_type="lattice"), ex_outfileslice1, lambda dir_repr: None), + (lambda x: JOutStructure._from_text_slice(x, opt_type="lattice"), ex_jstruc_slice1, lambda dir_repr: None), + (lambda x: JElStep._from_lines_collect(x, "ElecMinimize", "F"), ex_jstep_lines1, lambda dir_repr: None), + ( + lambda x: JElSteps._from_text_slice(x, opt_type="ElecMinimize", etype="F"), + [line for exl in [ex_jstep_lines1, ex_jstep_lines2] for line in exl], + lambda dir_repr: None, + ), + ], +) +def test_dir_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> None: + dirrable = init_meth(init_var) + dir_repr = dir(dirrable) + add_checks(dir_repr) + + +@pytest.mark.parametrize( + ("init_meth", "init_var", "add_checks"), + [ + (JDFTXOutfile, example_sp_outfile_path, lambda dir_repr: None), + (JDFTXOutfileSlice._from_out_slice, ex_outfileslice1, lambda dir_repr: None), + (lambda x: JOutStructures._from_out_slice(x, opt_type="lattice"), ex_outfileslice1, lambda dir_repr: None), + (lambda x: JOutStructure._from_text_slice(x, opt_type="lattice"), ex_jstruc_slice1, lambda dir_repr: None), + (lambda x: JElStep._from_lines_collect(x, "ElecMinimize", "F"), ex_jstep_lines1, lambda dir_repr: None), + ( + lambda x: JElSteps._from_text_slice(x, opt_type="ElecMinimize", etype="F"), + [line for exl in [ex_jstep_lines1, ex_jstep_lines2] for line in exl], + lambda dir_repr: None, + ), + ], +) +def test_repr_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> None: + reprrable = init_meth(init_var) + repr_repr = repr(reprrable) + add_checks(repr_repr) + + +@pytest.mark.parametrize( + ("init_meth", "init_var", "add_checks"), + [ + (JDFTXOutfile, example_sp_outfile_path, lambda dir_repr: None), + (JDFTXOutfileSlice._from_out_slice, ex_outfileslice1, lambda dir_repr: None), + (lambda x: JOutStructures._from_out_slice(x, opt_type="lattice"), ex_outfileslice1, lambda dir_repr: None), + (lambda x: JOutStructure._from_text_slice(x, opt_type="lattice"), ex_jstruc_slice1, lambda dir_repr: None), + (lambda x: JElStep._from_lines_collect(x, "ElecMinimize", "F"), ex_jstep_lines1, lambda dir_repr: None), + ( + lambda x: JElSteps._from_text_slice(x, opt_type="ElecMinimize", etype="F"), + [line for exl in [ex_jstep_lines1, ex_jstep_lines2] for line in exl], + lambda dir_repr: None, + ), + ], +) +def test_str_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> None: + strrable = init_meth(init_var) + str_repr = str(strrable) + add_checks(str_repr) From d1204ba397e77d6caf8e2cafe597eebd0194847f Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Thu, 21 Nov 2024 18:25:31 -0700 Subject: [PATCH 03/18] Update from master --- tests/io/jdftx/conftest.py | 28 ++++++++++++++------------- tests/io/jdftx/test_joutstructures.py | 10 ++++------ 2 files changed, 19 insertions(+), 19 deletions(-) diff --git a/tests/io/jdftx/conftest.py b/tests/io/jdftx/conftest.py index 7a6afd73e4e..317d006df69 100644 --- a/tests/io/jdftx/conftest.py +++ b/tests/io/jdftx/conftest.py @@ -17,8 +17,10 @@ # General methods and variables ################################################################################ -ex_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "example_files" -dump_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "new_files" +ex_out_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_out_files" +ex_out_file_sections_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_out_file_sections" +ex_in_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_in_files" +dump_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "tmp" def object_hasall_known_simple(obj: Any, knowndict: dict): @@ -139,7 +141,7 @@ def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): assert joutfile.is_converged is None -example_sp_outfile_path = ex_files_dir / Path("example_sp.out") +example_sp_outfile_path = ex_out_files_dir / Path("example_sp.out") example_sp_outfile_known = { "nat": 16, "nSlices": 1, @@ -184,7 +186,7 @@ def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): "ecomponents": example_sp_outfile_known_ecomp, } -example_latmin_outfile_path = ex_files_dir / Path("example_latmin.out") +example_latmin_outfile_path = ex_out_files_dir / Path("example_latmin.out") example_latmin_outfile_known = { "nat": 8, "nSlices": 7, @@ -228,7 +230,7 @@ def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): "ecomponents": example_latmin_outfile_known_ecomp, } -example_ionmin_outfile_path = ex_files_dir / Path("example_ionmin.out") +example_ionmin_outfile_path = ex_out_files_dir / Path("example_ionmin.out") example_ionmin_outfile_known = { "nat": 41, "nSlices": 1, @@ -273,24 +275,24 @@ def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): "ecomponents": example_ionmin_outfile_known_ecomp, } -noeigstats_outfile_path = ex_files_dir / Path("noeigstats.out") +noeigstats_outfile_path = ex_out_files_dir / Path("noeigstats.out") noeigstats_outfile_known_simple = { "mu": -0.050095169 * Ha_to_eV, "efermi": -0.050095169 * Ha_to_eV, } -problem2_outfile_path = ex_files_dir / Path("problem2.out") +problem2_outfile_path = ex_out_files_dir / Path("problem2.out") problem2_outfile_known_simple = { "mu": 0.464180124 * Ha_to_eV, } -etot_etype_outfile_path = ex_files_dir / Path("etot_etype.out") +etot_etype_outfile_path = ex_out_files_dir / Path("etot_etype.out") etot_etype_outfile_known_simple = { "e": -17.265553748795949 * Ha_to_eV, "elec_grad_k": 2.991e-07, } -partial_lattice_init_outfile_path = ex_files_dir / Path("partial_lattice_init.out") +partial_lattice_init_outfile_path = ex_out_files_dir / Path("partial_lattice_init.out") partial_lattice_init_outfile_known_lattice = { "00": 13.850216000000000 * bohr_to_ang, "01": 0.000000000000000 * bohr_to_ang, @@ -304,20 +306,20 @@ def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): } -ex_outfileslice1_fname = ex_files_dir / "ex_out_slice_latmin" -ex_outfileslice2_fname = ex_files_dir / "ex_out_slice_ionmin" +ex_outfileslice1_fname = ex_out_file_sections_dir / "ex_out_slice_latmin" +ex_outfileslice2_fname = ex_out_file_sections_dir / "ex_out_slice_ionmin" with open(ex_outfileslice1_fname) as f: ex_outfileslice1 = list.copy(list(f)) with open(ex_outfileslice2_fname) as f: ex_outfileslice2 = list.copy(list(f)) -ex_jstruc_slice_fname1 = ex_files_dir / "ex_text_slice_forJAtoms_latmin" +ex_jstruc_slice_fname1 = ex_out_file_sections_dir / "ex_text_slice_forJAtoms_latmin" ex_jstruc_slice1 = [] with open(ex_jstruc_slice_fname1) as f: ex_jstruc_slice1 = list.copy(list(f)) -ex_jstruc_slice_fname2 = ex_files_dir / "ex_text_slice_forJAtoms_latmin2" +ex_jstruc_slice_fname2 = ex_out_file_sections_dir / "ex_text_slice_forJAtoms_latmin2" ex_jstruc_slice2 = [] with open(ex_jstruc_slice_fname2) as f: ex_jstruc_slice2 = list.copy(list(f)) diff --git a/tests/io/jdftx/test_joutstructures.py b/tests/io/jdftx/test_joutstructures.py index e1ae6fe0835..4ac04055415 100644 --- a/tests/io/jdftx/test_joutstructures.py +++ b/tests/io/jdftx/test_joutstructures.py @@ -1,16 +1,14 @@ from __future__ import annotations -from pathlib import Path - import pytest from pytest import approx from pymatgen.core.units import Ha_to_eV from pymatgen.io.jdftx.joutstructures import JOutStructure, JOutStructures -from pymatgen.util.testing import TEST_FILES_DIR -ex_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "example_files" -ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" +from .conftest import ex_out_file_sections_dir + +ex_outslice_fname1 = ex_out_file_sections_dir / "ex_out_slice_latmin" ex_outslice1 = [] with open(ex_outslice_fname1) as f: ex_outslice1 = list.copy(list(f)) @@ -33,7 +31,7 @@ "nelec-1_0": 64.0, "nelec-1_-1": 64.0, } -ex_outslice_fname2 = ex_files_dir / "ex_out_slice_ionmin" +ex_outslice_fname2 = ex_out_file_sections_dir / "ex_out_slice_ionmin" with open(ex_outslice_fname2) as f: ex_outslice2 = list.copy(list(f)) ex_outslice2_known = { From 72425844616a289a43112350c6cdc9c60a52cd4f Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Thu, 21 Nov 2024 18:31:34 -0700 Subject: [PATCH 04/18] source from master --- .../ex_out_slice_ionmin | 6732 +++++++++++++++++ .../ex_out_slice_latmin | 1181 +++ .../ex_text_slice_forJAtoms_latmin | 135 + .../ex_text_slice_forJAtoms_latmin2 | 135 + .../io/jdftx/test_jdftx_out_files/GC_ion.out | 6732 +++++++++++++++++ .../jdftx/test_jdftx_out_files/etot_etype.out | 322 + .../test_jdftx_out_files/example_ionmin.out | 6732 +++++++++++++++++ .../test_jdftx_out_files/example_latmin.out | 6576 ++++++++++++++++ .../jdftx/test_jdftx_out_files/example_sp.out | 711 ++ .../io/jdftx/test_jdftx_out_files/jdftx.out | 711 ++ .../latticeminimize_different.out | 1328 ++++ .../jdftx/test_jdftx_out_files/noeigstats.out | 556 ++ .../partial_lattice_init.out | 4597 +++++++++++ .../jdftx/test_jdftx_out_files/problem1.out | 494 ++ .../jdftx/test_jdftx_out_files/problem2.out | 515 ++ tests/files/io/jdftx/tmp/empty.txt | 1 + 16 files changed, 37458 insertions(+) create mode 100644 tests/files/io/jdftx/test_jdftx_out_file_sections/ex_out_slice_ionmin create mode 100644 tests/files/io/jdftx/test_jdftx_out_file_sections/ex_out_slice_latmin create mode 100644 tests/files/io/jdftx/test_jdftx_out_file_sections/ex_text_slice_forJAtoms_latmin create mode 100644 tests/files/io/jdftx/test_jdftx_out_file_sections/ex_text_slice_forJAtoms_latmin2 create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/GC_ion.out create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/etot_etype.out create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/example_ionmin.out create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/example_latmin.out create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/example_sp.out create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/jdftx.out create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/latticeminimize_different.out create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/noeigstats.out create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/partial_lattice_init.out create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/problem1.out create mode 100644 tests/files/io/jdftx/test_jdftx_out_files/problem2.out create mode 100644 tests/files/io/jdftx/tmp/empty.txt diff --git a/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_out_slice_ionmin b/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_out_slice_ionmin new file mode 100644 index 00000000000..26c5a7e5fb2 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_out_slice_ionmin @@ -0,0 +1,6732 @@ + +*************** JDFTx 1.7.0 (git hash e155c65d) *************** + +Start date and time: Wed Jun 5 01:17:22 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001652 (0-3) +Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.89 +Run totals: 4 processes, 128 threads, 4 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Slab 001 +coulomb-truncation-embed 8.21814 4.57743 20.4455 +davidson-band-ratio 1.1 +dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints +dump +dump +dump +dump-name $VAR +elec-cutoff 25 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 195 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp +ion-species GBRV/$ID_pbe.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 4 4 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 12.348814000000001 6.161090000000000 0.000000000000000 \ + 0.000000000000000 10.702064999999999 0.000000000000000 \ + 0.539642000000000 0.539642000000000 70.750715000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +target-mu -0.19 no + +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 70.7507 ] +unit cell volume = 9350.26 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00388087 -0.00224385 0.0888074 ] +Minimum fftbox size, Smin = [ 56 56 320 ] +Chosen fftbox size, S = [ 56 56 320 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': + Title: C. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -5.406344. 4 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.504890 + |210> occupation: 2 eigenvalue: -0.194356 + lMax: 1 lLocal: 2 QijEcut: 5 + 4 projectors sampled on a log grid with 503 points: + l: 0 eig: -0.504890 rCut: 1.3 + l: 0 eig: 0.000000 rCut: 1.3 + l: 1 eig: -0.194357 rCut: 1.3 + l: 1 eig: 0.000000 rCut: 1.3 + Partial core density with radius 1.1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': + Title: Hf. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -78.399178. 12 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -3.016121 + |510> occupation: 6 eigenvalue: -1.860466 + |600> occupation: 0 eigenvalue: -0.643057 + |610> occupation: 0 eigenvalue: -0.441591 + |520> occupation: 2 eigenvalue: -0.613878 + lMax: 3 lLocal: 3 QijEcut: 5 + 8 projectors sampled on a log grid with 679 points: + l: 0 eig: -3.016122 rCut: 1.5 + l: 0 eig: -0.643058 rCut: 1.5 + l: 0 eig: 1.000000 rCut: 1.5 + l: 1 eig: -1.860465 rCut: 1.6 + l: 1 eig: -0.441594 rCut: 1.6 + l: 2 eig: -0.613878 rCut: 1.75 + l: 2 eig: 1.000000 rCut: 1.75 + l: 3 eig: 1.000000 rCut: 2.3 + Partial core density with radius 1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': + Title: N. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -9.763716. 5 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.681964 + |210> occupation: 3 eigenvalue: -0.260726 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 491 points: + l: 0 eig: -0.681964 rCut: 1.15 + l: 0 eig: 0.000000 rCut: 1.15 + l: 1 eig: -0.260729 rCut: 1.2 + l: 1 eig: 0.500000 rCut: 1.2 + Partial core density with radius 0.8 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.20 bohrs. + +Initialized 3 species with 41 total atoms. + +Folded 1 k-points by 4x4x1 to 16 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 325.000000 nBands: 195 nStates: 32 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 55826.812 , ideal nbasis = 55824.864 + +---------- Setting up coulomb interaction ---------- +Fluid mode embedding: using embedded box, but periodic Coulomb kernel. +(Fluid response is responsible for (approximate) separation between periodic images.) +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 141.501 ] +unit cell volume = 18700.5 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00194044 -0.00112192 0.0444037 ] +Chosen fftbox size, S = [ 56 56 640 ] +Integer grid location selected as the embedding center: + Grid: [ 25 24 90 ] + Lattice: [ 0.452104 0.427715 0.282269 ] + Cartesian: [ 8.21814 4.57743 20.4455 ] +Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] + Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] + N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] + +Initializing DFT-D2 calculator for fluid / solvation: + C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 + Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) + N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 5.703087 bohr. +Real space sum over 1125 unit cells with max indices [ 7 7 2 ] +Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +C pseudo-atom occupations: s ( 2 ) p ( 2 ) +Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) +N pseudo-atom occupations: s ( 2 ) p ( 3 ) + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] +LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] +LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 +LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] +LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] +LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] +LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] +LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] +LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] +LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 +LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. +LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] +LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] +LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] +LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] +LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] +LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] +LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] +LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] +LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] +LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] +LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] +LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] +LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] +LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] +LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] +LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] +LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 +LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + +Correction to mu due to finite nuclear width = -0.0137949 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Grand-canonical (fixed-potential) DFT: + R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 97.80 + + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 + FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] + SubspaceRotationAdjust: set factor to 0.53 +ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 + FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] + SubspaceRotationAdjust: set factor to 0.255 +ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. + FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 + FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] + SubspaceRotationAdjust: set factor to 0.109 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. + FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] + SubspaceRotationAdjust: set factor to 0.0676 +ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 + FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. + FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] + SubspaceRotationAdjust: set factor to 0.0795 +ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 + FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 + FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 + FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] + SubspaceRotationAdjust: set factor to 0.0671 +ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 + FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 + FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] + SubspaceRotationAdjust: set factor to 0.0427 +ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. + FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] + SubspaceRotationAdjust: set factor to 0.0291 +ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 + FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] + SubspaceRotationAdjust: set factor to 0.041 +ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 + FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] + SubspaceRotationAdjust: set factor to 0.036 +ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 + FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 + FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] + SubspaceRotationAdjust: set factor to 0.0456 +ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 + FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 + FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 + FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 + FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 + FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 + FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 + FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 + FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 + FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 + FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] + SubspaceRotationAdjust: set factor to 0.0311 +ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 + FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 + FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 + FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] + SubspaceRotationAdjust: set factor to 0.0315 +ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 + FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 + FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 + FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 + FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 + FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] + SubspaceRotationAdjust: set factor to 0.0391 +ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 + FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 + FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 + FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 + FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 + FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] + SubspaceRotationAdjust: set factor to 0.0284 +ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 + FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 + FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 + FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] + SubspaceRotationAdjust: set factor to 0.0272 +ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 + FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 + FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 + FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] + SubspaceRotationAdjust: set factor to 0.0306 +ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 + FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 + FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 + FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 + FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 + FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 + FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 + FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 + FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 + FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. + FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 + FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] + SubspaceRotationAdjust: set factor to 0.0664 +ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 +ElecMinimize: Bad step direction: g.d > 0. +ElecMinimize: Undoing step. +ElecMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 + FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] + SubspaceRotationAdjust: set factor to 0.018 +ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. + FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] + SubspaceRotationAdjust: set factor to 0.0226 +ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 + FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 + FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 + FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] + SubspaceRotationAdjust: set factor to 0.024 +ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 + FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] + SubspaceRotationAdjust: set factor to 0.0267 +ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 + FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 + FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] + SubspaceRotationAdjust: set factor to 0.0243 +ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 + FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] + SubspaceRotationAdjust: set factor to 0.0223 +ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 + FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] + SubspaceRotationAdjust: set factor to 0.0261 +ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 + FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 + FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] + SubspaceRotationAdjust: set factor to 0.0256 +ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 + FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 + FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 + FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] + SubspaceRotationAdjust: set factor to 0.0343 +ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 + FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 + FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] + SubspaceRotationAdjust: set factor to 0.0423 +ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 + FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 + FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 + FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 + FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 + FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] + SubspaceRotationAdjust: set factor to 0.0475 +ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 + FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] + SubspaceRotationAdjust: set factor to 0.0507 +ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 + FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] + SubspaceRotationAdjust: set factor to 0.0501 +ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 + FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] + SubspaceRotationAdjust: set factor to 0.0606 +ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 + FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 + FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 + FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] + SubspaceRotationAdjust: set factor to 0.0645 +ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 + FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] + SubspaceRotationAdjust: set factor to 0.0716 +ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 + FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] + SubspaceRotationAdjust: set factor to 0.0641 +ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 + FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 + FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 + FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 + FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] + SubspaceRotationAdjust: set factor to 0.078 +ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 + FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] + SubspaceRotationAdjust: set factor to 0.0757 +ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 + FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] + SubspaceRotationAdjust: set factor to 0.0846 +ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 + FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 + FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 + FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] + SubspaceRotationAdjust: set factor to 0.0917 +ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 + FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] + SubspaceRotationAdjust: set factor to 0.0977 +ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 + FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.184e-03 +Vacuum energy after initial minimize, F = -1058.928482659418250 + +Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] +ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] + SubspaceRotationAdjust: set factor to 0.0247 +ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] + SubspaceRotationAdjust: set factor to 0.0339 +ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] + SubspaceRotationAdjust: set factor to 0.0439 +ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] + SubspaceRotationAdjust: set factor to 0.0554 +ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] + SubspaceRotationAdjust: set factor to 0.0649 +ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] + SubspaceRotationAdjust: set factor to 0.0832 +ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] + SubspaceRotationAdjust: set factor to 0.164 +ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] + SubspaceRotationAdjust: set factor to 0.209 +ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] + SubspaceRotationAdjust: set factor to 0.282 +ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] + SubspaceRotationAdjust: set factor to 0.358 +ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] + SubspaceRotationAdjust: set factor to 0.383 +ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] + SubspaceRotationAdjust: set factor to 0.409 +ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] + SubspaceRotationAdjust: set factor to 0.54 +ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] + SubspaceRotationAdjust: set factor to 0.598 +ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] + SubspaceRotationAdjust: set factor to 0.68 +ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] + SubspaceRotationAdjust: set factor to 0.764 +ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] + SubspaceRotationAdjust: set factor to 0.753 +ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] + SubspaceRotationAdjust: set factor to 0.678 +ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] + SubspaceRotationAdjust: set factor to 0.919 + SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] + SubspaceRotationAdjust: set factor to 0.569 +ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] + SubspaceRotationAdjust: set factor to 0.339 +ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] + SubspaceRotationAdjust: set factor to 0.12 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] + SubspaceRotationAdjust: set factor to 0.0382 +ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] + SubspaceRotationAdjust: set factor to 0.0353 +ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] + SubspaceRotationAdjust: set factor to 0.0346 +ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] + SubspaceRotationAdjust: set factor to 0.0348 +ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] + SubspaceRotationAdjust: set factor to 0.0364 +ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] + SubspaceRotationAdjust: set factor to 0.0444 +ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] + SubspaceRotationAdjust: set factor to 0.0429 +ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] + SubspaceRotationAdjust: set factor to 0.0449 +ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] + SubspaceRotationAdjust: set factor to 0.0493 +ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] + SubspaceRotationAdjust: set factor to 0.0602 +ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] + SubspaceRotationAdjust: set factor to 0.0563 +ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] + SubspaceRotationAdjust: set factor to 0.0631 +ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] + SubspaceRotationAdjust: set factor to 0.0943 +ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] + SubspaceRotationAdjust: set factor to 0.0814 +ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] + SubspaceRotationAdjust: set factor to 0.166 +ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.200e-04 +Single-point solvation energy estimate, DeltaG = -0.062010596103164 + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +# Ionic positions in cartesian coordinates: +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 + +# Forces in Cartesian coordinates: +force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 +force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 +force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 +force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 +force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 +force C 0.000313351282455 0.009280009598958 0.003550903720212 1 +force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 +force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 +force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 +force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 +force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 +force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 +force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 +force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 +force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 +force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 +force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 +force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 +force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 +force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 +force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 +force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 +force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 +force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 +force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 +force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 +force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 +force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 +force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 +force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 +force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 +force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 +force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 +force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 +force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 +force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 +force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 +force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 +force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 +force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 +force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 + +# Energy components: + A_diel = -0.5520817657706983 + Eewald = 38770.7949928904708941 + EH = 39738.1618029754172312 + Eloc = -79577.9549065649043769 + Enl = -270.1277374653776633 + EvdW = -0.3326955674138712 + Exc = -796.5618471953540620 + Exc_core = 594.6256479051780843 + KE = 421.1007285301809588 + MuShift = -0.0084208898122683 +------------------------------------- + Etot = -1120.8545171473820119 + TS = 0.0019585648597569 +------------------------------------- + F = -1120.8564757122417177 + muN = -61.8659824567202961 +------------------------------------- + G = -1058.9904932555214145 + +IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 + +#--- Lowdin population analysis --- +# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 +# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 +# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 +# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 +# oxidation-state N -1.094 +# magnetic-moments N -0.027 + + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] +ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] + SubspaceRotationAdjust: set factor to 0.0938 +ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] + SubspaceRotationAdjust: set factor to 0.0801 +ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] + SubspaceRotationAdjust: set factor to 0.0574 +ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] + SubspaceRotationAdjust: set factor to 0.0495 +ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] + SubspaceRotationAdjust: set factor to 0.083 +ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0597 +ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] + SubspaceRotationAdjust: set factor to 0.0825 +ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] + SubspaceRotationAdjust: set factor to 0.0344 +ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0356 +ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] + SubspaceRotationAdjust: set factor to 0.0424 +ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] + SubspaceRotationAdjust: set factor to 0.0624 +ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] + SubspaceRotationAdjust: set factor to 0.0586 +ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.185e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 +Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] +ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] + SubspaceRotationAdjust: set factor to 0.0325 +ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] + SubspaceRotationAdjust: set factor to 0.0235 +ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] + SubspaceRotationAdjust: set factor to 0.0251 +ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] + SubspaceRotationAdjust: set factor to 0.0271 +ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] + SubspaceRotationAdjust: set factor to 0.034 +ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] + SubspaceRotationAdjust: set factor to 0.0372 +ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] + SubspaceRotationAdjust: set factor to 0.0457 +ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] + SubspaceRotationAdjust: set factor to 0.0516 +ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] + SubspaceRotationAdjust: set factor to 0.0537 +ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] + SubspaceRotationAdjust: set factor to 0.0576 +ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] + SubspaceRotationAdjust: set factor to 0.0613 +ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] + SubspaceRotationAdjust: set factor to 0.0668 +ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] + SubspaceRotationAdjust: set factor to 0.0823 +ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] + SubspaceRotationAdjust: set factor to 0.0898 +ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] + SubspaceRotationAdjust: set factor to 0.116 +ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] + SubspaceRotationAdjust: set factor to 0.15 +ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] + SubspaceRotationAdjust: set factor to 0.148 +ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] + SubspaceRotationAdjust: set factor to 0.138 +ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] + SubspaceRotationAdjust: set factor to 0.0809 +ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] + SubspaceRotationAdjust: set factor to 0.09 +ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] + SubspaceRotationAdjust: set factor to 0.0946 +ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] + SubspaceRotationAdjust: set factor to 0.0931 +ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] + SubspaceRotationAdjust: set factor to 0.137 +ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] + SubspaceRotationAdjust: set factor to 0.167 +ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] + SubspaceRotationAdjust: set factor to 0.195 +ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] + SubspaceRotationAdjust: set factor to 0.128 +ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.240e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 + +# Ionic positions in cartesian coordinates: +ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 +ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 +ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 +ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 +ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 +ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 +ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 +ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 +ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 + +# Forces in Cartesian coordinates: +force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 +force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 +force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 +force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 +force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 +force C -0.000054415932264 0.004299284865123 0.005140866661383 1 +force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 +force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 +force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 +force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 +force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 +force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 +force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 +force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 +force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 +force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 +force C -0.000047774071816 0.000479137029067 0.001623561632319 1 +force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 +force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 +force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 +force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 +force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 +force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 +force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 +force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 +force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 +force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 +force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 +force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 +force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 +force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 +force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 +force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 +force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 +force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 +force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 +force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 +force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 +force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 +force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 +force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 + +# Energy components: + A_diel = -0.5707683957829115 + Eewald = 38756.7710350306733744 + EH = 39732.6852943400299409 + Eloc = -79558.4555548908829223 + Enl = -270.1289788131679757 + EvdW = -0.3325608525674292 + Exc = -796.5774800527392472 + Exc_core = 594.6256223180482721 + KE = 421.1049263588306530 + MuShift = -0.0088016449665616 +------------------------------------- + Etot = -1120.8872666025299623 + TS = 0.0019273280457110 +------------------------------------- + F = -1120.8891939305756296 + muN = -61.8712266671527331 +------------------------------------- + G = -1059.0179672634228609 + +IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 + +#--- Lowdin population analysis --- +# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 +# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 +# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 +# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 +# oxidation-state N -1.036 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] +ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] + SubspaceRotationAdjust: set factor to 0.0616 +ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] + SubspaceRotationAdjust: set factor to 0.0875 +ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] + SubspaceRotationAdjust: set factor to 0.086 +ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] + SubspaceRotationAdjust: set factor to 0.0361 +ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] + SubspaceRotationAdjust: set factor to 0.051 +ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] + SubspaceRotationAdjust: set factor to 0.0442 +ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0281 +ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] + SubspaceRotationAdjust: set factor to 0.0342 +ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] + SubspaceRotationAdjust: set factor to 0.054 +ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] + SubspaceRotationAdjust: set factor to 0.0443 +ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] + SubspaceRotationAdjust: set factor to 0.0589 +ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.791e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 +Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] +ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] + SubspaceRotationAdjust: set factor to 0.0308 +ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] + SubspaceRotationAdjust: set factor to 0.0407 +ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] + SubspaceRotationAdjust: set factor to 0.0418 +ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] + SubspaceRotationAdjust: set factor to 0.0351 +ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] + SubspaceRotationAdjust: set factor to 0.0302 +ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.0263 +ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] + SubspaceRotationAdjust: set factor to 0.0289 +ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] + SubspaceRotationAdjust: set factor to 0.0242 +ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] + SubspaceRotationAdjust: set factor to 0.035 +ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] + SubspaceRotationAdjust: set factor to 0.0388 +ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] + SubspaceRotationAdjust: set factor to 0.0532 +ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] + SubspaceRotationAdjust: set factor to 0.0498 +ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] + SubspaceRotationAdjust: set factor to 0.0612 +ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] + SubspaceRotationAdjust: set factor to 0.0723 +ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] + SubspaceRotationAdjust: set factor to 0.0822 +ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] + SubspaceRotationAdjust: set factor to 0.098 +ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] + SubspaceRotationAdjust: set factor to 0.0745 +ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] + SubspaceRotationAdjust: set factor to 0.079 +ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] + SubspaceRotationAdjust: set factor to 0.0984 +ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] + SubspaceRotationAdjust: set factor to 0.0911 +ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] + SubspaceRotationAdjust: set factor to 0.0787 +ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] + SubspaceRotationAdjust: set factor to 0.0833 +ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] + SubspaceRotationAdjust: set factor to 0.126 +ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.169 +ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] + SubspaceRotationAdjust: set factor to 0.232 +ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] + SubspaceRotationAdjust: set factor to 0.207 +ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] + SubspaceRotationAdjust: set factor to 0.261 +ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] + SubspaceRotationAdjust: set factor to 0.3 +ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.347e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 + +# Ionic positions in cartesian coordinates: +ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 +ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 +ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 +ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 +ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 +ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 +ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 +ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 +ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 + +# Forces in Cartesian coordinates: +force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 +force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 +force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 +force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 +force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 +force C 0.000064497720986 0.005164250476068 0.004620663040566 1 +force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 +force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 +force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 +force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 +force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 +force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 +force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 +force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 +force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 +force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 +force C -0.000034812838480 0.000198684579589 0.002158680190135 1 +force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 +force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 +force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 +force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 +force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 +force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 +force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 +force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 +force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 +force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 +force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 +force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 +force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 +force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 +force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 +force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 +force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 +force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 +force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 +force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 +force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 +force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 +force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 +force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 + +# Energy components: + A_diel = -0.6017999088258488 + Eewald = 38747.6436483572615543 + EH = 39727.2466259735301719 + Eloc = -79543.9370673291268758 + Enl = -270.1374359284492357 + EvdW = -0.3325479994262917 + Exc = -796.6218297879697730 + Exc_core = 594.6254758271419405 + KE = 421.2131575782876212 + MuShift = -0.0087621959431202 +------------------------------------- + Etot = -1120.9105354135226662 + TS = 0.0018592357082178 +------------------------------------- + F = -1120.9123946492309187 + muN = -61.8706833285322375 +------------------------------------- + G = -1059.0417113206985960 + +IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 + +#--- Lowdin population analysis --- +# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 +# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 +# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 +# oxidation-state N -0.958 +# magnetic-moments N -0.030 + + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 +Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] +ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] + SubspaceRotationAdjust: set factor to 0.0726 +ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] + SubspaceRotationAdjust: set factor to 0.0569 +ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] + SubspaceRotationAdjust: set factor to 0.0611 +ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] + SubspaceRotationAdjust: set factor to 0.0451 +ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] + SubspaceRotationAdjust: set factor to 0.0295 +ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] + SubspaceRotationAdjust: set factor to 0.0591 +ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] + SubspaceRotationAdjust: set factor to 0.074 +ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.075 +ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] + SubspaceRotationAdjust: set factor to 0.0674 +ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] + SubspaceRotationAdjust: set factor to 0.0797 +ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] + SubspaceRotationAdjust: set factor to 0.0677 +ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] + SubspaceRotationAdjust: set factor to 0.0684 +ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.630e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 + +# Ionic positions in cartesian coordinates: +ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 +ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 +ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 +ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 +ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 +ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 +ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 +ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 +ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 + +# Forces in Cartesian coordinates: +force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 +force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 +force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 +force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 +force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 +force C 0.000020202100229 0.004191701608925 0.003307755851012 1 +force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 +force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 +force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 +force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 +force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 +force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 +force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 +force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 +force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 +force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 +force C -0.000055294629132 0.000251629221638 0.002138593305189 1 +force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 +force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 +force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 +force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 +force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 +force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 +force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 +force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 +force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 +force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 +force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 +force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 +force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 +force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 +force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 +force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 +force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 +force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 +force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 +force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 +force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 +force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 +force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 +force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 + +# Energy components: + A_diel = -0.6118388452893918 + Eewald = 38749.0553856746046222 + EH = 39728.1279658669227501 + Eloc = -79546.2562491338321706 + Enl = -270.1410790056738165 + EvdW = -0.3326080487741668 + Exc = -796.6406216852557236 + Exc_core = 594.6255026577516674 + KE = 421.2684762030652337 + MuShift = -0.0086197941512999 +------------------------------------- + Etot = -1120.9136861106244396 + TS = 0.0018157133271025 +------------------------------------- + F = -1120.9155018239514447 + muN = -61.8687220025886688 +------------------------------------- + G = -1059.0467798213628612 + +IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 +# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 +# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 +# oxidation-state N -0.931 +# magnetic-moments N -0.024 + + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 +Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] +ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] + SubspaceRotationAdjust: set factor to 0.0598 +ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] + SubspaceRotationAdjust: set factor to 0.0421 +ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] + SubspaceRotationAdjust: set factor to 0.0293 +ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] + SubspaceRotationAdjust: set factor to 0.0453 +ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] + SubspaceRotationAdjust: set factor to 0.0519 +ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] + SubspaceRotationAdjust: set factor to 0.0447 +ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] + SubspaceRotationAdjust: set factor to 0.0536 +ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] + SubspaceRotationAdjust: set factor to 0.0701 +ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] + SubspaceRotationAdjust: set factor to 0.0772 +ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] + SubspaceRotationAdjust: set factor to 0.0965 +ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] + SubspaceRotationAdjust: set factor to 0.0957 +ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.501e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 + +# Ionic positions in cartesian coordinates: +ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 +ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 +ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 +ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 +ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 +ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 +ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 +ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 +ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 + +# Forces in Cartesian coordinates: +force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 +force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 +force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 +force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 +force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 +force C 0.000042589973823 0.003017898500597 0.001816849585111 1 +force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 +force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 +force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 +force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 +force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 +force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 +force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 +force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 +force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 +force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 +force C -0.000053809031958 0.000319088929691 0.001865340490761 1 +force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 +force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 +force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 +force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 +force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 +force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 +force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 +force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 +force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 +force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 +force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 +force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 +force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 +force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 +force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 +force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 +force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 +force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 +force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 +force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 +force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 +force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 +force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 +force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 + +# Energy components: + A_diel = -0.6269840396748644 + Eewald = 38751.3403470910270698 + EH = 39729.4054605848286883 + Eloc = -79549.8314249258983182 + Enl = -270.1434151435408921 + EvdW = -0.3326799817897925 + Exc = -796.6546182001472971 + Exc_core = 594.6256431408623939 + KE = 421.3105981131880071 + MuShift = -0.0084308612387170 +------------------------------------- + Etot = -1120.9155042223871988 + TS = 0.0017688078817831 +------------------------------------- + F = -1120.9172730302689160 + muN = -61.8661197950019215 +------------------------------------- + G = -1059.0511532352670656 + +IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 + +#--- Lowdin population analysis --- +# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 +# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 +# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 +# oxidation-state N -0.911 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 +Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] +ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] + SubspaceRotationAdjust: set factor to 0.0534 +ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] + SubspaceRotationAdjust: set factor to 0.0541 +ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] + SubspaceRotationAdjust: set factor to 0.0619 +ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] + SubspaceRotationAdjust: set factor to 0.0521 +ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] + SubspaceRotationAdjust: set factor to 0.0355 +ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] + SubspaceRotationAdjust: set factor to 0.0282 +ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] + SubspaceRotationAdjust: set factor to 0.0298 +ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] + SubspaceRotationAdjust: set factor to 0.0413 +ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] + SubspaceRotationAdjust: set factor to 0.0568 +ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.444e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 + +# Ionic positions in cartesian coordinates: +ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 +ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 +ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 +ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 +ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 +ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 +ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 +ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 +ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 + +# Forces in Cartesian coordinates: +force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 +force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 +force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 +force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 +force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 +force C 0.000037606778520 0.001951246054116 0.000734625190565 1 +force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 +force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 +force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 +force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 +force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 +force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 +force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 +force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 +force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 +force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 +force C -0.000025755674739 0.000293212753048 0.001319421509704 1 +force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 +force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 +force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 +force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 +force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 +force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 +force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 +force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 +force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 +force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 +force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 +force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 +force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 +force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 +force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 +force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 +force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 +force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 +force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 +force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 +force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 +force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 +force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 +force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 + +# Energy components: + A_diel = -0.6444303774905467 + Eewald = 38755.4371147923957324 + EH = 39732.0201970120979240 + Eloc = -79556.5448439156316454 + Enl = -270.1453124230117737 + EvdW = -0.3327787764461141 + Exc = -796.6640565818037203 + Exc_core = 594.6258085250892691 + KE = 421.3401734371097405 + MuShift = -0.0082060486770553 +------------------------------------- + Etot = -1120.9163343563689068 + TS = 0.0017149449460560 +------------------------------------- + F = -1120.9180493013150226 + muN = -61.8630234104410945 +------------------------------------- + G = -1059.0550258908738215 + +IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 + +#--- Lowdin population analysis --- +# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 +# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 +# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 +# oxidation-state N -0.895 +# magnetic-moments N -0.015 + + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 +Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] +ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] + SubspaceRotationAdjust: set factor to 0.0626 +ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] + SubspaceRotationAdjust: set factor to 0.04 +ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] + SubspaceRotationAdjust: set factor to 0.0432 +ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] + SubspaceRotationAdjust: set factor to 0.0538 +ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] + SubspaceRotationAdjust: set factor to 0.0279 +ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] + SubspaceRotationAdjust: set factor to 0.0505 +ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] + SubspaceRotationAdjust: set factor to 0.0463 +ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] + SubspaceRotationAdjust: set factor to 0.0375 +ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0557 +ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0605 +ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] + SubspaceRotationAdjust: set factor to 0.0923 +ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.217e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 + +# Ionic positions in cartesian coordinates: +ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 +ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 +ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 +ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 +ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 +ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 +ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 +ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 +ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 + +# Forces in Cartesian coordinates: +force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 +force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 +force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 +force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 +force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 +force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 +force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 +force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 +force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 +force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 +force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 +force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 +force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 +force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 +force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 +force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 +force C -0.000032506140577 0.000302694304285 0.001031080266242 1 +force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 +force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 +force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 +force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 +force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 +force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 +force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 +force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 +force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 +force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 +force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 +force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 +force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 +force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 +force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 +force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 +force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 +force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 +force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 +force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 +force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 +force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 +force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 +force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 + +# Energy components: + A_diel = -0.6652799721293755 + Eewald = 38763.4775161221987219 + EH = 39738.4559500552277314 + Eloc = -79571.0164374760206556 + Enl = -270.1480003888457873 + EvdW = -0.3329362004130016 + Exc = -796.6726736638231614 + Exc_core = 594.6257586468889258 + KE = 421.3673752214735373 + MuShift = -0.0079799506877409 +------------------------------------- + Etot = -1120.9167076061280568 + TS = 0.0016405844501551 +------------------------------------- + F = -1120.9183481905781719 + muN = -61.8599093214499334 +------------------------------------- + G = -1059.0584388691281674 + +IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 + +#--- Lowdin population analysis --- +# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 +# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 +# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 +# oxidation-state N -0.884 +# magnetic-moments N -0.012 + + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 +Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] +ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] + SubspaceRotationAdjust: set factor to 0.0735 +ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] + SubspaceRotationAdjust: set factor to 0.0782 +ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] + SubspaceRotationAdjust: set factor to 0.0811 +ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] + SubspaceRotationAdjust: set factor to 0.066 +ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] + SubspaceRotationAdjust: set factor to 0.0592 +ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] + SubspaceRotationAdjust: set factor to 0.0487 +ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] + SubspaceRotationAdjust: set factor to 0.0387 +ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] + SubspaceRotationAdjust: set factor to 0.0312 +ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] + SubspaceRotationAdjust: set factor to 0.037 +ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] + SubspaceRotationAdjust: set factor to 0.0379 +ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] + SubspaceRotationAdjust: set factor to 0.0459 +ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] + SubspaceRotationAdjust: set factor to 0.0491 +ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] + SubspaceRotationAdjust: set factor to 0.058 +ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] + SubspaceRotationAdjust: set factor to 0.062 +ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] + SubspaceRotationAdjust: set factor to 0.0719 +ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] + SubspaceRotationAdjust: set factor to 0.0573 +ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] + SubspaceRotationAdjust: set factor to 0.0511 +ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.305e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 + +# Ionic positions in cartesian coordinates: +ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 +ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 +ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 +ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 +ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 +ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 +ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 +ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 +ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 + +# Forces in Cartesian coordinates: +force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 +force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 +force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 +force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 +force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 +force C 0.000072159316459 0.001252335986685 0.001609436916569 1 +force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 +force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 +force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 +force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 +force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 +force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 +force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 +force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 +force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 +force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 +force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 +force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 +force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 +force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 +force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 +force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 +force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 +force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 +force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 +force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 +force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 +force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 +force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 +force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 +force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 +force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 +force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 +force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 +force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 +force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 +force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 +force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 +force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 +force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 +force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 + +# Energy components: + A_diel = -0.6897056104240998 + Eewald = 38769.6900734416776686 + EH = 39743.4606667840489536 + Eloc = -79582.2133746949984925 + Enl = -270.1478890031953597 + EvdW = -0.3330681347070247 + Exc = -796.6734763226399991 + Exc_core = 594.6258300946381041 + KE = 421.3727504138347513 + MuShift = -0.0077678922655923 +------------------------------------- + Etot = -1120.9159609240275586 + TS = 0.0015630114396621 +------------------------------------- + F = -1120.9175239354672158 + muN = -61.8569886019870978 +------------------------------------- + G = -1059.0605353334801748 + +IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 + +#--- Lowdin population analysis --- +# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 +# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 +# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 +# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 +# oxidation-state N -0.869 +# magnetic-moments N -0.010 + + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 +Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] +ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] + SubspaceRotationAdjust: set factor to 0.0249 +ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] + SubspaceRotationAdjust: set factor to 0.0485 +ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] + SubspaceRotationAdjust: set factor to 0.0313 +ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] + SubspaceRotationAdjust: set factor to 0.0337 +ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] + SubspaceRotationAdjust: set factor to 0.0476 +ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] + SubspaceRotationAdjust: set factor to 0.0934 +ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] + SubspaceRotationAdjust: set factor to 0.0655 +ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] + SubspaceRotationAdjust: set factor to 0.0693 +ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.0659 +ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] + SubspaceRotationAdjust: set factor to 0.0896 +ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.256e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 + +# Ionic positions in cartesian coordinates: +ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 +ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 +ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 +ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 +ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 +ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 +ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 +ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 +ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 + +# Forces in Cartesian coordinates: +force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 +force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 +force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 +force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 +force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 +force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 +force C 0.000014794201877 0.000006712553073 0.000815489906254 1 +force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 +force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 +force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 +force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 +force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 +force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 +force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 +force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 +force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 +force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 +force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 +force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 +force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 +force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 +force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 +force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 +force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 +force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 +force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 +force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 +force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 +force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 +force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 +force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 +force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 +force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 +force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 +force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 +force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 +force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 +force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 +force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 +force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 +force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 + +# Energy components: + A_diel = -0.7118523933825396 + Eewald = 38779.6693761472270126 + EH = 39752.6947013274257188 + Eloc = -79601.4249698905332480 + Enl = -270.1534625975173185 + EvdW = -0.3332234850449560 + Exc = -796.6865276257407231 + Exc_core = 594.6258066030057989 + KE = 421.4123961704768817 + MuShift = -0.0076089625025492 +------------------------------------- + Etot = -1120.9153647065857058 + TS = 0.0014892958831286 +------------------------------------- + F = -1120.9168540024688809 + muN = -61.8547996332706518 +------------------------------------- + G = -1059.0620543691982220 + +IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 + +#--- Lowdin population analysis --- +# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 +# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 +# oxidation-state N -0.863 +# magnetic-moments N -0.008 + + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 +Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] +ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] + SubspaceRotationAdjust: set factor to 0.0262 +ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] + SubspaceRotationAdjust: set factor to 0.0316 +ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] + SubspaceRotationAdjust: set factor to 0.0336 +ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] + SubspaceRotationAdjust: set factor to 0.053 +ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] + SubspaceRotationAdjust: set factor to 0.038 +ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] + SubspaceRotationAdjust: set factor to 0.0384 +ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] + SubspaceRotationAdjust: set factor to 0.0292 +ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] + SubspaceRotationAdjust: set factor to 0.0359 +ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] + SubspaceRotationAdjust: set factor to 0.0509 +ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] + SubspaceRotationAdjust: set factor to 0.0555 +ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] + SubspaceRotationAdjust: set factor to 0.0892 +ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] + SubspaceRotationAdjust: set factor to 0.0821 +ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] + SubspaceRotationAdjust: set factor to 0.0675 +ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] + SubspaceRotationAdjust: set factor to 0.0673 +ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] + SubspaceRotationAdjust: set factor to 0.091 +ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] + SubspaceRotationAdjust: set factor to 0.0829 +ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] + SubspaceRotationAdjust: set factor to 0.0608 +ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] + SubspaceRotationAdjust: set factor to 0.0916 +ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] + SubspaceRotationAdjust: set factor to 0.0758 +ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] + SubspaceRotationAdjust: set factor to 0.093 +ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] + SubspaceRotationAdjust: set factor to 0.114 +ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] + SubspaceRotationAdjust: set factor to 0.092 +ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] + SubspaceRotationAdjust: set factor to 0.0956 +ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] + SubspaceRotationAdjust: set factor to 0.111 +ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] + SubspaceRotationAdjust: set factor to 0.105 +ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] + SubspaceRotationAdjust: set factor to 0.0948 +ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] + SubspaceRotationAdjust: set factor to 0.0926 +ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] + SubspaceRotationAdjust: set factor to 0.163 +ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] + SubspaceRotationAdjust: set factor to 0.159 +ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] + SubspaceRotationAdjust: set factor to 0.145 +ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] + SubspaceRotationAdjust: set factor to 0.334 +ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] + SubspaceRotationAdjust: set factor to 0.308 +ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] + SubspaceRotationAdjust: set factor to 0.346 +ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] + SubspaceRotationAdjust: set factor to 0.351 +ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] + SubspaceRotationAdjust: set factor to 0.463 +ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] + SubspaceRotationAdjust: set factor to 0.284 +ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] + SubspaceRotationAdjust: set factor to 0.297 +ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] + SubspaceRotationAdjust: set factor to 0.253 +ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] + SubspaceRotationAdjust: set factor to 0.24 +ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] + SubspaceRotationAdjust: set factor to 0.219 +ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] + SubspaceRotationAdjust: set factor to 0.204 +ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.068e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 + +# Ionic positions in cartesian coordinates: +ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 +ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 +ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 +ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 +ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 +ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 +ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 +ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 +ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 + +# Forces in Cartesian coordinates: +force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 +force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 +force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 +force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 +force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 +force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 +force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 +force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 +force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 +force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 +force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 +force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 +force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 +force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 +force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 +force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 +force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 +force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 +force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 +force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 +force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 +force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 +force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 +force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 +force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 +force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 +force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 +force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 +force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 +force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 +force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 +force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 +force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 +force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 +force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 +force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 +force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 +force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 +force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 +force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 +force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 + +# Energy components: + A_diel = -0.7320579393514058 + Eewald = 38794.1410491641290719 + EH = 39766.0375185524899280 + Eloc = -79629.2447557189589133 + Enl = -270.1594677016043988 + EvdW = -0.3334782106493844 + Exc = -796.7011054863980917 + Exc_core = 594.6257437730023412 + KE = 421.4606504893110923 + MuShift = -0.0074274603517292 +------------------------------------- + Etot = -1120.9133305383718380 + TS = 0.0014895137979732 +------------------------------------- + F = -1120.9148200521697163 + muN = -61.8522997709257680 +------------------------------------- + G = -1059.0625202812439056 + +IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 + +#--- Lowdin population analysis --- +# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 +# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 +# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.851 +# magnetic-moments N -0.004 + + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 +Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] +ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] + SubspaceRotationAdjust: set factor to 0.0882 +ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] + SubspaceRotationAdjust: set factor to 0.0986 +ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] + SubspaceRotationAdjust: set factor to 0.0935 +ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] + SubspaceRotationAdjust: set factor to 0.0697 +ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] + SubspaceRotationAdjust: set factor to 0.0679 +ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] + SubspaceRotationAdjust: set factor to 0.0808 +ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] + SubspaceRotationAdjust: set factor to 0.0691 +ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] + SubspaceRotationAdjust: set factor to 0.0807 +ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] + SubspaceRotationAdjust: set factor to 0.0732 +ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] + SubspaceRotationAdjust: set factor to 0.087 +ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] + SubspaceRotationAdjust: set factor to 0.0894 +ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] + SubspaceRotationAdjust: set factor to 0.106 +ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] + SubspaceRotationAdjust: set factor to 0.089 +ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] + SubspaceRotationAdjust: set factor to 0.11 +ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.058e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 + +# Ionic positions in cartesian coordinates: +ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 +ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 +ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 +ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 +ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 +ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 +ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 +ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 +ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 + +# Forces in Cartesian coordinates: +force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 +force C -0.000130693165026 0.000127341190726 0.000126405933288 1 +force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 +force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 +force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 +force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 +force C 0.000072840408546 0.000033277444893 0.000242279343374 1 +force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 +force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 +force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 +force C -0.000491147216625 0.000222379552207 0.000234470930230 1 +force C 0.000002243732279 0.000005204114622 0.000080387235671 1 +force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 +force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 +force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 +force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 +force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 +force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 +force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 +force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 +force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 +force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 +force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 +force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 +force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 +force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 +force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 +force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 +force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 +force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 +force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 +force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 +force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 +force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 +force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 +force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 +force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 +force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 +force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 +force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 +force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 + +# Energy components: + A_diel = -0.7286928900790074 + Eewald = 38795.9260681061714422 + EH = 39768.0231878057093127 + Eloc = -79633.0231477865454508 + Enl = -270.1594417408389290 + EvdW = -0.3334999611453632 + Exc = -796.7039564091730881 + Exc_core = 594.6257512163722367 + KE = 421.4674306582320469 + MuShift = -0.0074550707430036 +------------------------------------- + Etot = -1120.9137560720330384 + TS = 0.0014752725980177 +------------------------------------- + F = -1120.9152313446311382 + muN = -61.8526800538985171 +------------------------------------- + G = -1059.0625512907326993 + +IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.849 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 +Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] +ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] + SubspaceRotationAdjust: set factor to 0.0777 +ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] + SubspaceRotationAdjust: set factor to 0.0535 +ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] + SubspaceRotationAdjust: set factor to 0.0603 +ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] + SubspaceRotationAdjust: set factor to 0.0575 +ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] + SubspaceRotationAdjust: set factor to 0.0627 +ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] + SubspaceRotationAdjust: set factor to 0.0812 +ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.171e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 + +# Ionic positions in cartesian coordinates: +ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 +ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 +ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 +ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 +ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 +ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 +ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 +ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 +ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 + +# Forces in Cartesian coordinates: +force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 +force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 +force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 +force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 +force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 +force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 +force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 +force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 +force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 +force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 +force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 +force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 +force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 +force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 +force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 +force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 +force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 +force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 +force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 +force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 +force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 +force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 +force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 +force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 +force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 +force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 +force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 +force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 +force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 +force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 +force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 +force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 +force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 +force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 +force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 +force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 +force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 +force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 +force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 +force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 +force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 + +# Energy components: + A_diel = -0.7273669922087918 + Eewald = 38796.5298414231001516 + EH = 39768.5403526348891319 + Eloc = -79634.1450405560608488 + Enl = -270.1596273416523672 + EvdW = -0.3335161594042274 + Exc = -796.7037877430670960 + Exc_core = 594.6257629160249962 + KE = 421.4670822609709830 + MuShift = -0.0074532100896885 +------------------------------------- + Etot = -1120.9137527674886314 + TS = 0.0014711591013757 +------------------------------------- + F = -1120.9152239265899880 + muN = -61.8526544267798428 +------------------------------------- + G = -1059.0625694998102517 + +IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 +# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 +Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] +ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] + SubspaceRotationAdjust: set factor to 0.0435 +ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] + SubspaceRotationAdjust: set factor to 0.0802 +ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] + SubspaceRotationAdjust: set factor to 0.069 +ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] + SubspaceRotationAdjust: set factor to 0.048 +ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] + SubspaceRotationAdjust: set factor to 0.0907 +ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] + SubspaceRotationAdjust: set factor to 0.0776 +ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 +ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.125e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 + +# Ionic positions in cartesian coordinates: +ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 +ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 +ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 +ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 +ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 +ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 +ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 +ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 +ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 + +# Forces in Cartesian coordinates: +force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 +force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 +force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 +force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 +force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 +force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 +force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 +force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 +force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 +force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 +force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 +force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 +force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 +force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 +force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 +force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 +force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 +force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 +force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 +force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 +force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 +force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 +force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 +force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 +force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 +force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 +force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 +force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 +force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 +force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 +force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 +force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 +force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 +force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 +force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 +force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 +force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 +force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 +force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 +force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 +force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 + +# Energy components: + A_diel = -0.7278852361940140 + Eewald = 38799.9547770912613487 + EH = 39771.9116527662408771 + Eloc = -79640.9448731117008720 + Enl = -270.1609106229860231 + EvdW = -0.3335812705641850 + Exc = -796.7066589994444712 + Exc_core = 594.6257932052495789 + KE = 421.4754009793348359 + MuShift = -0.0074509218982978 +------------------------------------- + Etot = -1120.9137361206994683 + TS = 0.0014677993096100 +------------------------------------- + F = -1120.9152039200091622 + muN = -61.8526229111009940 +------------------------------------- + G = -1059.0625810089081824 + +IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 +# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 +Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] +ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] + SubspaceRotationAdjust: set factor to 0.0367 +ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] + SubspaceRotationAdjust: set factor to 0.0694 +ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] + SubspaceRotationAdjust: set factor to 0.0678 +ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] + SubspaceRotationAdjust: set factor to 0.0769 +ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] + SubspaceRotationAdjust: set factor to 0.0722 +ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.750e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 + +# Ionic positions in cartesian coordinates: +ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 +ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 +ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 +ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 +ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 +ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 +ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 +ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 +ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 + +# Forces in Cartesian coordinates: +force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 +force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 +force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 +force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 +force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 +force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 +force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 +force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 +force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 +force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 +force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 +force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 +force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 +force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 +force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 +force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 +force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 +force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 +force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 +force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 +force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 +force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 +force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 +force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 +force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 +force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 +force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 +force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 +force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 +force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 +force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 +force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 +force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 +force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 +force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 +force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 +force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 +force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 +force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 +force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 +force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 + +# Energy components: + A_diel = -0.7278150050546144 + Eewald = 38802.1446665253170067 + EH = 39774.2292264261268429 + Eloc = -79645.4548552065243712 + Enl = -270.1617597387623277 + EvdW = -0.3336183495272870 + Exc = -796.7087024018451302 + Exc_core = 594.6258041871979003 + KE = 421.4806014929992557 + MuShift = -0.0074630668416212 +------------------------------------- + Etot = -1120.9139151369222418 + TS = 0.0014645869285871 +------------------------------------- + F = -1120.9153797238507195 + muN = -61.8527901856283577 +------------------------------------- + G = -1059.0625895382222552 + +IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 +# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 +Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] +ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] + SubspaceRotationAdjust: set factor to 0.0486 +ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] + SubspaceRotationAdjust: set factor to 0.0552 +ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] + SubspaceRotationAdjust: set factor to 0.0599 +ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.921e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 + +# Ionic positions in cartesian coordinates: +ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 +ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 +ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 +ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 +ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 +ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 +ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 +ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 +ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 + +# Forces in Cartesian coordinates: +force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 +force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 +force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 +force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 +force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 +force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 +force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 +force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 +force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 +force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 +force C -0.000086146806251 0.000083844841309 0.000042051860206 1 +force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 +force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 +force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 +force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 +force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 +force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 +force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 +force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 +force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 +force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 +force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 +force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 +force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 +force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 +force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 +force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 +force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 +force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 +force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 +force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 +force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 +force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 +force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 +force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 +force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 +force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 +force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 +force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 +force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 +force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 + +# Energy components: + A_diel = -0.7269950599345385 + Eewald = 38803.1912795634780196 + EH = 39775.3166089357473538 + Eloc = -79647.5920994735934073 + Enl = -270.1618154209642739 + EvdW = -0.3336358293145684 + Exc = -796.7101488293942566 + Exc_core = 594.6258099922279143 + KE = 421.4844651353773770 + MuShift = -0.0074686521623701 +------------------------------------- + Etot = -1120.9139996385417817 + TS = 0.0014609776617570 +------------------------------------- + F = -1120.9154606162035179 + muN = -61.8528671132733550 +------------------------------------- + G = -1059.0625935029302127 + +IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 +# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Dumping 'fillings' ... done +Dumping 'wfns' ... done +Dumping 'fluidState' ... done +Dumping 'ionpos' ... done +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'eigenvals' ... done +Dumping 'bandProjections' ... done +Dumping 'eigStats' ... + eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) + mu : -0.190000 + LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) + HOMO-LUMO gap: +0.001225 + Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'kPts' ... done +End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) +Done! + +PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total +PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total +PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total +PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total +PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total +PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total +PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total +PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total +PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total +PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total +PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total +PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total +PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total +PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total +PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total +PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total +PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total +PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total +PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total +PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total +PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total +PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total +PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total + +MEMUSAGE: ColumnBundle 5.784960 GB +MEMUSAGE: complexScalarFieldTilde 0.014954 GB +MEMUSAGE: IndexArrays 0.030359 GB +MEMUSAGE: matrix 0.171459 GB +MEMUSAGE: misc 0.008798 GB +MEMUSAGE: RealKernel 0.003762 GB +MEMUSAGE: ScalarField 0.381317 GB +MEMUSAGE: ScalarFieldTilde 0.270287 GB +MEMUSAGE: Total 6.116683 GB diff --git a/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_out_slice_latmin b/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_out_slice_latmin new file mode 100644 index 00000000000..d6e20dfd289 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_out_slice_latmin @@ -0,0 +1,1181 @@ +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:55:15 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.44 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.07 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total +PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total +PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total +PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total +PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total +PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total +PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total +PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total +PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total +PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total +PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total +PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total +PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total +PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB diff --git a/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_text_slice_forJAtoms_latmin b/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_text_slice_forJAtoms_latmin new file mode 100644 index 00000000000..4318677d4b7 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_text_slice_forJAtoms_latmin @@ -0,0 +1,135 @@ + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 10.0 0 0 ] +[ 0.000 0 0 ] +[ 2.0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 diff --git a/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_text_slice_forJAtoms_latmin2 b/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_text_slice_forJAtoms_latmin2 new file mode 100644 index 00000000000..d04af77af2e --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_file_sections/ex_text_slice_forJAtoms_latmin2 @@ -0,0 +1,135 @@ + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +1.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 10.0 0 0 ] +[ 0.000 0 0 ] +[ 2.0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 9 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.100 diff --git a/tests/files/io/jdftx/test_jdftx_out_files/GC_ion.out b/tests/files/io/jdftx/test_jdftx_out_files/GC_ion.out new file mode 100644 index 00000000000..26c5a7e5fb2 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/GC_ion.out @@ -0,0 +1,6732 @@ + +*************** JDFTx 1.7.0 (git hash e155c65d) *************** + +Start date and time: Wed Jun 5 01:17:22 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001652 (0-3) +Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.89 +Run totals: 4 processes, 128 threads, 4 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Slab 001 +coulomb-truncation-embed 8.21814 4.57743 20.4455 +davidson-band-ratio 1.1 +dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints +dump +dump +dump +dump-name $VAR +elec-cutoff 25 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 195 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp +ion-species GBRV/$ID_pbe.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 4 4 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 12.348814000000001 6.161090000000000 0.000000000000000 \ + 0.000000000000000 10.702064999999999 0.000000000000000 \ + 0.539642000000000 0.539642000000000 70.750715000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +target-mu -0.19 no + +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 70.7507 ] +unit cell volume = 9350.26 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00388087 -0.00224385 0.0888074 ] +Minimum fftbox size, Smin = [ 56 56 320 ] +Chosen fftbox size, S = [ 56 56 320 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': + Title: C. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -5.406344. 4 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.504890 + |210> occupation: 2 eigenvalue: -0.194356 + lMax: 1 lLocal: 2 QijEcut: 5 + 4 projectors sampled on a log grid with 503 points: + l: 0 eig: -0.504890 rCut: 1.3 + l: 0 eig: 0.000000 rCut: 1.3 + l: 1 eig: -0.194357 rCut: 1.3 + l: 1 eig: 0.000000 rCut: 1.3 + Partial core density with radius 1.1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': + Title: Hf. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -78.399178. 12 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -3.016121 + |510> occupation: 6 eigenvalue: -1.860466 + |600> occupation: 0 eigenvalue: -0.643057 + |610> occupation: 0 eigenvalue: -0.441591 + |520> occupation: 2 eigenvalue: -0.613878 + lMax: 3 lLocal: 3 QijEcut: 5 + 8 projectors sampled on a log grid with 679 points: + l: 0 eig: -3.016122 rCut: 1.5 + l: 0 eig: -0.643058 rCut: 1.5 + l: 0 eig: 1.000000 rCut: 1.5 + l: 1 eig: -1.860465 rCut: 1.6 + l: 1 eig: -0.441594 rCut: 1.6 + l: 2 eig: -0.613878 rCut: 1.75 + l: 2 eig: 1.000000 rCut: 1.75 + l: 3 eig: 1.000000 rCut: 2.3 + Partial core density with radius 1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': + Title: N. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -9.763716. 5 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.681964 + |210> occupation: 3 eigenvalue: -0.260726 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 491 points: + l: 0 eig: -0.681964 rCut: 1.15 + l: 0 eig: 0.000000 rCut: 1.15 + l: 1 eig: -0.260729 rCut: 1.2 + l: 1 eig: 0.500000 rCut: 1.2 + Partial core density with radius 0.8 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.20 bohrs. + +Initialized 3 species with 41 total atoms. + +Folded 1 k-points by 4x4x1 to 16 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 325.000000 nBands: 195 nStates: 32 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 55826.812 , ideal nbasis = 55824.864 + +---------- Setting up coulomb interaction ---------- +Fluid mode embedding: using embedded box, but periodic Coulomb kernel. +(Fluid response is responsible for (approximate) separation between periodic images.) +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 141.501 ] +unit cell volume = 18700.5 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00194044 -0.00112192 0.0444037 ] +Chosen fftbox size, S = [ 56 56 640 ] +Integer grid location selected as the embedding center: + Grid: [ 25 24 90 ] + Lattice: [ 0.452104 0.427715 0.282269 ] + Cartesian: [ 8.21814 4.57743 20.4455 ] +Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] + Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] + N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] + +Initializing DFT-D2 calculator for fluid / solvation: + C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 + Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) + N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 5.703087 bohr. +Real space sum over 1125 unit cells with max indices [ 7 7 2 ] +Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +C pseudo-atom occupations: s ( 2 ) p ( 2 ) +Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) +N pseudo-atom occupations: s ( 2 ) p ( 3 ) + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] +LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] +LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 +LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] +LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] +LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] +LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] +LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] +LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] +LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 +LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. +LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] +LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] +LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] +LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] +LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] +LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] +LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] +LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] +LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] +LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] +LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] +LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] +LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] +LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] +LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] +LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] +LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 +LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + +Correction to mu due to finite nuclear width = -0.0137949 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Grand-canonical (fixed-potential) DFT: + R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 97.80 + + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 + FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] + SubspaceRotationAdjust: set factor to 0.53 +ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 + FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] + SubspaceRotationAdjust: set factor to 0.255 +ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. + FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 + FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] + SubspaceRotationAdjust: set factor to 0.109 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. + FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] + SubspaceRotationAdjust: set factor to 0.0676 +ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 + FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. + FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] + SubspaceRotationAdjust: set factor to 0.0795 +ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 + FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 + FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 + FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] + SubspaceRotationAdjust: set factor to 0.0671 +ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 + FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 + FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] + SubspaceRotationAdjust: set factor to 0.0427 +ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. + FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] + SubspaceRotationAdjust: set factor to 0.0291 +ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 + FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] + SubspaceRotationAdjust: set factor to 0.041 +ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 + FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] + SubspaceRotationAdjust: set factor to 0.036 +ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 + FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 + FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] + SubspaceRotationAdjust: set factor to 0.0456 +ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 + FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 + FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 + FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 + FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 + FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 + FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 + FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 + FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 + FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 + FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] + SubspaceRotationAdjust: set factor to 0.0311 +ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 + FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 + FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 + FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] + SubspaceRotationAdjust: set factor to 0.0315 +ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 + FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 + FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 + FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 + FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 + FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] + SubspaceRotationAdjust: set factor to 0.0391 +ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 + FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 + FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 + FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 + FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 + FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] + SubspaceRotationAdjust: set factor to 0.0284 +ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 + FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 + FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 + FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] + SubspaceRotationAdjust: set factor to 0.0272 +ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 + FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 + FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 + FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] + SubspaceRotationAdjust: set factor to 0.0306 +ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 + FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 + FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 + FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 + FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 + FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 + FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 + FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 + FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 + FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. + FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 + FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] + SubspaceRotationAdjust: set factor to 0.0664 +ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 +ElecMinimize: Bad step direction: g.d > 0. +ElecMinimize: Undoing step. +ElecMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 + FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] + SubspaceRotationAdjust: set factor to 0.018 +ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. + FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] + SubspaceRotationAdjust: set factor to 0.0226 +ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 + FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 + FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 + FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] + SubspaceRotationAdjust: set factor to 0.024 +ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 + FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] + SubspaceRotationAdjust: set factor to 0.0267 +ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 + FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 + FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] + SubspaceRotationAdjust: set factor to 0.0243 +ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 + FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] + SubspaceRotationAdjust: set factor to 0.0223 +ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 + FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] + SubspaceRotationAdjust: set factor to 0.0261 +ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 + FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 + FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] + SubspaceRotationAdjust: set factor to 0.0256 +ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 + FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 + FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 + FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] + SubspaceRotationAdjust: set factor to 0.0343 +ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 + FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 + FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] + SubspaceRotationAdjust: set factor to 0.0423 +ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 + FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 + FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 + FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 + FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 + FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] + SubspaceRotationAdjust: set factor to 0.0475 +ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 + FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] + SubspaceRotationAdjust: set factor to 0.0507 +ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 + FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] + SubspaceRotationAdjust: set factor to 0.0501 +ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 + FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] + SubspaceRotationAdjust: set factor to 0.0606 +ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 + FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 + FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 + FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] + SubspaceRotationAdjust: set factor to 0.0645 +ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 + FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] + SubspaceRotationAdjust: set factor to 0.0716 +ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 + FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] + SubspaceRotationAdjust: set factor to 0.0641 +ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 + FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 + FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 + FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 + FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] + SubspaceRotationAdjust: set factor to 0.078 +ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 + FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] + SubspaceRotationAdjust: set factor to 0.0757 +ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 + FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] + SubspaceRotationAdjust: set factor to 0.0846 +ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 + FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 + FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 + FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] + SubspaceRotationAdjust: set factor to 0.0917 +ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 + FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] + SubspaceRotationAdjust: set factor to 0.0977 +ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 + FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.184e-03 +Vacuum energy after initial minimize, F = -1058.928482659418250 + +Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] +ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] + SubspaceRotationAdjust: set factor to 0.0247 +ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] + SubspaceRotationAdjust: set factor to 0.0339 +ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] + SubspaceRotationAdjust: set factor to 0.0439 +ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] + SubspaceRotationAdjust: set factor to 0.0554 +ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] + SubspaceRotationAdjust: set factor to 0.0649 +ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] + SubspaceRotationAdjust: set factor to 0.0832 +ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] + SubspaceRotationAdjust: set factor to 0.164 +ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] + SubspaceRotationAdjust: set factor to 0.209 +ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] + SubspaceRotationAdjust: set factor to 0.282 +ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] + SubspaceRotationAdjust: set factor to 0.358 +ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] + SubspaceRotationAdjust: set factor to 0.383 +ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] + SubspaceRotationAdjust: set factor to 0.409 +ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] + SubspaceRotationAdjust: set factor to 0.54 +ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] + SubspaceRotationAdjust: set factor to 0.598 +ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] + SubspaceRotationAdjust: set factor to 0.68 +ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] + SubspaceRotationAdjust: set factor to 0.764 +ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] + SubspaceRotationAdjust: set factor to 0.753 +ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] + SubspaceRotationAdjust: set factor to 0.678 +ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] + SubspaceRotationAdjust: set factor to 0.919 + SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] + SubspaceRotationAdjust: set factor to 0.569 +ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] + SubspaceRotationAdjust: set factor to 0.339 +ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] + SubspaceRotationAdjust: set factor to 0.12 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] + SubspaceRotationAdjust: set factor to 0.0382 +ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] + SubspaceRotationAdjust: set factor to 0.0353 +ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] + SubspaceRotationAdjust: set factor to 0.0346 +ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] + SubspaceRotationAdjust: set factor to 0.0348 +ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] + SubspaceRotationAdjust: set factor to 0.0364 +ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] + SubspaceRotationAdjust: set factor to 0.0444 +ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] + SubspaceRotationAdjust: set factor to 0.0429 +ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] + SubspaceRotationAdjust: set factor to 0.0449 +ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] + SubspaceRotationAdjust: set factor to 0.0493 +ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] + SubspaceRotationAdjust: set factor to 0.0602 +ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] + SubspaceRotationAdjust: set factor to 0.0563 +ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] + SubspaceRotationAdjust: set factor to 0.0631 +ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] + SubspaceRotationAdjust: set factor to 0.0943 +ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] + SubspaceRotationAdjust: set factor to 0.0814 +ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] + SubspaceRotationAdjust: set factor to 0.166 +ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.200e-04 +Single-point solvation energy estimate, DeltaG = -0.062010596103164 + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +# Ionic positions in cartesian coordinates: +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 + +# Forces in Cartesian coordinates: +force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 +force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 +force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 +force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 +force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 +force C 0.000313351282455 0.009280009598958 0.003550903720212 1 +force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 +force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 +force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 +force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 +force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 +force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 +force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 +force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 +force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 +force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 +force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 +force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 +force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 +force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 +force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 +force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 +force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 +force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 +force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 +force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 +force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 +force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 +force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 +force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 +force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 +force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 +force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 +force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 +force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 +force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 +force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 +force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 +force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 +force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 +force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 + +# Energy components: + A_diel = -0.5520817657706983 + Eewald = 38770.7949928904708941 + EH = 39738.1618029754172312 + Eloc = -79577.9549065649043769 + Enl = -270.1277374653776633 + EvdW = -0.3326955674138712 + Exc = -796.5618471953540620 + Exc_core = 594.6256479051780843 + KE = 421.1007285301809588 + MuShift = -0.0084208898122683 +------------------------------------- + Etot = -1120.8545171473820119 + TS = 0.0019585648597569 +------------------------------------- + F = -1120.8564757122417177 + muN = -61.8659824567202961 +------------------------------------- + G = -1058.9904932555214145 + +IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 + +#--- Lowdin population analysis --- +# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 +# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 +# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 +# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 +# oxidation-state N -1.094 +# magnetic-moments N -0.027 + + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] +ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] + SubspaceRotationAdjust: set factor to 0.0938 +ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] + SubspaceRotationAdjust: set factor to 0.0801 +ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] + SubspaceRotationAdjust: set factor to 0.0574 +ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] + SubspaceRotationAdjust: set factor to 0.0495 +ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] + SubspaceRotationAdjust: set factor to 0.083 +ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0597 +ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] + SubspaceRotationAdjust: set factor to 0.0825 +ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] + SubspaceRotationAdjust: set factor to 0.0344 +ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0356 +ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] + SubspaceRotationAdjust: set factor to 0.0424 +ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] + SubspaceRotationAdjust: set factor to 0.0624 +ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] + SubspaceRotationAdjust: set factor to 0.0586 +ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.185e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 +Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] +ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] + SubspaceRotationAdjust: set factor to 0.0325 +ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] + SubspaceRotationAdjust: set factor to 0.0235 +ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] + SubspaceRotationAdjust: set factor to 0.0251 +ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] + SubspaceRotationAdjust: set factor to 0.0271 +ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] + SubspaceRotationAdjust: set factor to 0.034 +ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] + SubspaceRotationAdjust: set factor to 0.0372 +ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] + SubspaceRotationAdjust: set factor to 0.0457 +ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] + SubspaceRotationAdjust: set factor to 0.0516 +ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] + SubspaceRotationAdjust: set factor to 0.0537 +ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] + SubspaceRotationAdjust: set factor to 0.0576 +ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] + SubspaceRotationAdjust: set factor to 0.0613 +ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] + SubspaceRotationAdjust: set factor to 0.0668 +ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] + SubspaceRotationAdjust: set factor to 0.0823 +ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] + SubspaceRotationAdjust: set factor to 0.0898 +ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] + SubspaceRotationAdjust: set factor to 0.116 +ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] + SubspaceRotationAdjust: set factor to 0.15 +ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] + SubspaceRotationAdjust: set factor to 0.148 +ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] + SubspaceRotationAdjust: set factor to 0.138 +ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] + SubspaceRotationAdjust: set factor to 0.0809 +ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] + SubspaceRotationAdjust: set factor to 0.09 +ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] + SubspaceRotationAdjust: set factor to 0.0946 +ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] + SubspaceRotationAdjust: set factor to 0.0931 +ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] + SubspaceRotationAdjust: set factor to 0.137 +ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] + SubspaceRotationAdjust: set factor to 0.167 +ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] + SubspaceRotationAdjust: set factor to 0.195 +ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] + SubspaceRotationAdjust: set factor to 0.128 +ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.240e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 + +# Ionic positions in cartesian coordinates: +ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 +ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 +ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 +ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 +ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 +ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 +ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 +ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 +ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 + +# Forces in Cartesian coordinates: +force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 +force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 +force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 +force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 +force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 +force C -0.000054415932264 0.004299284865123 0.005140866661383 1 +force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 +force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 +force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 +force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 +force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 +force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 +force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 +force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 +force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 +force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 +force C -0.000047774071816 0.000479137029067 0.001623561632319 1 +force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 +force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 +force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 +force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 +force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 +force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 +force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 +force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 +force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 +force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 +force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 +force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 +force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 +force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 +force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 +force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 +force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 +force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 +force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 +force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 +force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 +force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 +force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 +force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 + +# Energy components: + A_diel = -0.5707683957829115 + Eewald = 38756.7710350306733744 + EH = 39732.6852943400299409 + Eloc = -79558.4555548908829223 + Enl = -270.1289788131679757 + EvdW = -0.3325608525674292 + Exc = -796.5774800527392472 + Exc_core = 594.6256223180482721 + KE = 421.1049263588306530 + MuShift = -0.0088016449665616 +------------------------------------- + Etot = -1120.8872666025299623 + TS = 0.0019273280457110 +------------------------------------- + F = -1120.8891939305756296 + muN = -61.8712266671527331 +------------------------------------- + G = -1059.0179672634228609 + +IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 + +#--- Lowdin population analysis --- +# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 +# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 +# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 +# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 +# oxidation-state N -1.036 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] +ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] + SubspaceRotationAdjust: set factor to 0.0616 +ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] + SubspaceRotationAdjust: set factor to 0.0875 +ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] + SubspaceRotationAdjust: set factor to 0.086 +ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] + SubspaceRotationAdjust: set factor to 0.0361 +ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] + SubspaceRotationAdjust: set factor to 0.051 +ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] + SubspaceRotationAdjust: set factor to 0.0442 +ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0281 +ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] + SubspaceRotationAdjust: set factor to 0.0342 +ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] + SubspaceRotationAdjust: set factor to 0.054 +ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] + SubspaceRotationAdjust: set factor to 0.0443 +ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] + SubspaceRotationAdjust: set factor to 0.0589 +ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.791e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 +Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] +ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] + SubspaceRotationAdjust: set factor to 0.0308 +ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] + SubspaceRotationAdjust: set factor to 0.0407 +ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] + SubspaceRotationAdjust: set factor to 0.0418 +ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] + SubspaceRotationAdjust: set factor to 0.0351 +ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] + SubspaceRotationAdjust: set factor to 0.0302 +ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.0263 +ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] + SubspaceRotationAdjust: set factor to 0.0289 +ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] + SubspaceRotationAdjust: set factor to 0.0242 +ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] + SubspaceRotationAdjust: set factor to 0.035 +ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] + SubspaceRotationAdjust: set factor to 0.0388 +ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] + SubspaceRotationAdjust: set factor to 0.0532 +ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] + SubspaceRotationAdjust: set factor to 0.0498 +ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] + SubspaceRotationAdjust: set factor to 0.0612 +ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] + SubspaceRotationAdjust: set factor to 0.0723 +ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] + SubspaceRotationAdjust: set factor to 0.0822 +ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] + SubspaceRotationAdjust: set factor to 0.098 +ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] + SubspaceRotationAdjust: set factor to 0.0745 +ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] + SubspaceRotationAdjust: set factor to 0.079 +ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] + SubspaceRotationAdjust: set factor to 0.0984 +ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] + SubspaceRotationAdjust: set factor to 0.0911 +ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] + SubspaceRotationAdjust: set factor to 0.0787 +ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] + SubspaceRotationAdjust: set factor to 0.0833 +ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] + SubspaceRotationAdjust: set factor to 0.126 +ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.169 +ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] + SubspaceRotationAdjust: set factor to 0.232 +ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] + SubspaceRotationAdjust: set factor to 0.207 +ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] + SubspaceRotationAdjust: set factor to 0.261 +ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] + SubspaceRotationAdjust: set factor to 0.3 +ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.347e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 + +# Ionic positions in cartesian coordinates: +ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 +ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 +ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 +ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 +ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 +ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 +ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 +ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 +ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 + +# Forces in Cartesian coordinates: +force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 +force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 +force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 +force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 +force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 +force C 0.000064497720986 0.005164250476068 0.004620663040566 1 +force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 +force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 +force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 +force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 +force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 +force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 +force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 +force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 +force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 +force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 +force C -0.000034812838480 0.000198684579589 0.002158680190135 1 +force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 +force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 +force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 +force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 +force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 +force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 +force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 +force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 +force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 +force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 +force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 +force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 +force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 +force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 +force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 +force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 +force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 +force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 +force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 +force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 +force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 +force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 +force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 +force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 + +# Energy components: + A_diel = -0.6017999088258488 + Eewald = 38747.6436483572615543 + EH = 39727.2466259735301719 + Eloc = -79543.9370673291268758 + Enl = -270.1374359284492357 + EvdW = -0.3325479994262917 + Exc = -796.6218297879697730 + Exc_core = 594.6254758271419405 + KE = 421.2131575782876212 + MuShift = -0.0087621959431202 +------------------------------------- + Etot = -1120.9105354135226662 + TS = 0.0018592357082178 +------------------------------------- + F = -1120.9123946492309187 + muN = -61.8706833285322375 +------------------------------------- + G = -1059.0417113206985960 + +IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 + +#--- Lowdin population analysis --- +# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 +# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 +# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 +# oxidation-state N -0.958 +# magnetic-moments N -0.030 + + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 +Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] +ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] + SubspaceRotationAdjust: set factor to 0.0726 +ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] + SubspaceRotationAdjust: set factor to 0.0569 +ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] + SubspaceRotationAdjust: set factor to 0.0611 +ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] + SubspaceRotationAdjust: set factor to 0.0451 +ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] + SubspaceRotationAdjust: set factor to 0.0295 +ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] + SubspaceRotationAdjust: set factor to 0.0591 +ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] + SubspaceRotationAdjust: set factor to 0.074 +ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.075 +ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] + SubspaceRotationAdjust: set factor to 0.0674 +ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] + SubspaceRotationAdjust: set factor to 0.0797 +ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] + SubspaceRotationAdjust: set factor to 0.0677 +ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] + SubspaceRotationAdjust: set factor to 0.0684 +ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.630e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 + +# Ionic positions in cartesian coordinates: +ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 +ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 +ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 +ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 +ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 +ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 +ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 +ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 +ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 + +# Forces in Cartesian coordinates: +force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 +force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 +force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 +force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 +force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 +force C 0.000020202100229 0.004191701608925 0.003307755851012 1 +force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 +force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 +force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 +force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 +force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 +force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 +force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 +force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 +force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 +force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 +force C -0.000055294629132 0.000251629221638 0.002138593305189 1 +force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 +force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 +force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 +force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 +force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 +force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 +force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 +force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 +force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 +force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 +force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 +force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 +force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 +force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 +force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 +force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 +force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 +force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 +force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 +force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 +force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 +force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 +force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 +force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 + +# Energy components: + A_diel = -0.6118388452893918 + Eewald = 38749.0553856746046222 + EH = 39728.1279658669227501 + Eloc = -79546.2562491338321706 + Enl = -270.1410790056738165 + EvdW = -0.3326080487741668 + Exc = -796.6406216852557236 + Exc_core = 594.6255026577516674 + KE = 421.2684762030652337 + MuShift = -0.0086197941512999 +------------------------------------- + Etot = -1120.9136861106244396 + TS = 0.0018157133271025 +------------------------------------- + F = -1120.9155018239514447 + muN = -61.8687220025886688 +------------------------------------- + G = -1059.0467798213628612 + +IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 +# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 +# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 +# oxidation-state N -0.931 +# magnetic-moments N -0.024 + + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 +Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] +ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] + SubspaceRotationAdjust: set factor to 0.0598 +ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] + SubspaceRotationAdjust: set factor to 0.0421 +ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] + SubspaceRotationAdjust: set factor to 0.0293 +ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] + SubspaceRotationAdjust: set factor to 0.0453 +ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] + SubspaceRotationAdjust: set factor to 0.0519 +ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] + SubspaceRotationAdjust: set factor to 0.0447 +ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] + SubspaceRotationAdjust: set factor to 0.0536 +ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] + SubspaceRotationAdjust: set factor to 0.0701 +ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] + SubspaceRotationAdjust: set factor to 0.0772 +ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] + SubspaceRotationAdjust: set factor to 0.0965 +ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] + SubspaceRotationAdjust: set factor to 0.0957 +ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.501e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 + +# Ionic positions in cartesian coordinates: +ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 +ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 +ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 +ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 +ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 +ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 +ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 +ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 +ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 + +# Forces in Cartesian coordinates: +force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 +force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 +force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 +force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 +force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 +force C 0.000042589973823 0.003017898500597 0.001816849585111 1 +force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 +force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 +force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 +force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 +force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 +force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 +force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 +force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 +force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 +force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 +force C -0.000053809031958 0.000319088929691 0.001865340490761 1 +force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 +force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 +force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 +force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 +force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 +force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 +force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 +force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 +force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 +force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 +force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 +force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 +force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 +force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 +force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 +force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 +force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 +force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 +force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 +force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 +force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 +force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 +force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 +force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 + +# Energy components: + A_diel = -0.6269840396748644 + Eewald = 38751.3403470910270698 + EH = 39729.4054605848286883 + Eloc = -79549.8314249258983182 + Enl = -270.1434151435408921 + EvdW = -0.3326799817897925 + Exc = -796.6546182001472971 + Exc_core = 594.6256431408623939 + KE = 421.3105981131880071 + MuShift = -0.0084308612387170 +------------------------------------- + Etot = -1120.9155042223871988 + TS = 0.0017688078817831 +------------------------------------- + F = -1120.9172730302689160 + muN = -61.8661197950019215 +------------------------------------- + G = -1059.0511532352670656 + +IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 + +#--- Lowdin population analysis --- +# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 +# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 +# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 +# oxidation-state N -0.911 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 +Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] +ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] + SubspaceRotationAdjust: set factor to 0.0534 +ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] + SubspaceRotationAdjust: set factor to 0.0541 +ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] + SubspaceRotationAdjust: set factor to 0.0619 +ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] + SubspaceRotationAdjust: set factor to 0.0521 +ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] + SubspaceRotationAdjust: set factor to 0.0355 +ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] + SubspaceRotationAdjust: set factor to 0.0282 +ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] + SubspaceRotationAdjust: set factor to 0.0298 +ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] + SubspaceRotationAdjust: set factor to 0.0413 +ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] + SubspaceRotationAdjust: set factor to 0.0568 +ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.444e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 + +# Ionic positions in cartesian coordinates: +ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 +ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 +ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 +ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 +ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 +ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 +ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 +ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 +ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 + +# Forces in Cartesian coordinates: +force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 +force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 +force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 +force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 +force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 +force C 0.000037606778520 0.001951246054116 0.000734625190565 1 +force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 +force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 +force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 +force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 +force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 +force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 +force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 +force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 +force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 +force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 +force C -0.000025755674739 0.000293212753048 0.001319421509704 1 +force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 +force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 +force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 +force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 +force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 +force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 +force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 +force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 +force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 +force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 +force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 +force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 +force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 +force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 +force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 +force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 +force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 +force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 +force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 +force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 +force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 +force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 +force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 +force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 + +# Energy components: + A_diel = -0.6444303774905467 + Eewald = 38755.4371147923957324 + EH = 39732.0201970120979240 + Eloc = -79556.5448439156316454 + Enl = -270.1453124230117737 + EvdW = -0.3327787764461141 + Exc = -796.6640565818037203 + Exc_core = 594.6258085250892691 + KE = 421.3401734371097405 + MuShift = -0.0082060486770553 +------------------------------------- + Etot = -1120.9163343563689068 + TS = 0.0017149449460560 +------------------------------------- + F = -1120.9180493013150226 + muN = -61.8630234104410945 +------------------------------------- + G = -1059.0550258908738215 + +IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 + +#--- Lowdin population analysis --- +# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 +# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 +# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 +# oxidation-state N -0.895 +# magnetic-moments N -0.015 + + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 +Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] +ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] + SubspaceRotationAdjust: set factor to 0.0626 +ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] + SubspaceRotationAdjust: set factor to 0.04 +ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] + SubspaceRotationAdjust: set factor to 0.0432 +ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] + SubspaceRotationAdjust: set factor to 0.0538 +ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] + SubspaceRotationAdjust: set factor to 0.0279 +ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] + SubspaceRotationAdjust: set factor to 0.0505 +ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] + SubspaceRotationAdjust: set factor to 0.0463 +ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] + SubspaceRotationAdjust: set factor to 0.0375 +ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0557 +ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0605 +ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] + SubspaceRotationAdjust: set factor to 0.0923 +ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.217e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 + +# Ionic positions in cartesian coordinates: +ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 +ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 +ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 +ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 +ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 +ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 +ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 +ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 +ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 + +# Forces in Cartesian coordinates: +force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 +force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 +force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 +force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 +force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 +force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 +force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 +force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 +force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 +force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 +force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 +force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 +force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 +force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 +force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 +force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 +force C -0.000032506140577 0.000302694304285 0.001031080266242 1 +force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 +force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 +force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 +force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 +force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 +force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 +force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 +force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 +force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 +force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 +force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 +force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 +force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 +force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 +force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 +force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 +force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 +force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 +force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 +force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 +force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 +force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 +force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 +force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 + +# Energy components: + A_diel = -0.6652799721293755 + Eewald = 38763.4775161221987219 + EH = 39738.4559500552277314 + Eloc = -79571.0164374760206556 + Enl = -270.1480003888457873 + EvdW = -0.3329362004130016 + Exc = -796.6726736638231614 + Exc_core = 594.6257586468889258 + KE = 421.3673752214735373 + MuShift = -0.0079799506877409 +------------------------------------- + Etot = -1120.9167076061280568 + TS = 0.0016405844501551 +------------------------------------- + F = -1120.9183481905781719 + muN = -61.8599093214499334 +------------------------------------- + G = -1059.0584388691281674 + +IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 + +#--- Lowdin population analysis --- +# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 +# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 +# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 +# oxidation-state N -0.884 +# magnetic-moments N -0.012 + + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 +Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] +ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] + SubspaceRotationAdjust: set factor to 0.0735 +ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] + SubspaceRotationAdjust: set factor to 0.0782 +ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] + SubspaceRotationAdjust: set factor to 0.0811 +ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] + SubspaceRotationAdjust: set factor to 0.066 +ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] + SubspaceRotationAdjust: set factor to 0.0592 +ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] + SubspaceRotationAdjust: set factor to 0.0487 +ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] + SubspaceRotationAdjust: set factor to 0.0387 +ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] + SubspaceRotationAdjust: set factor to 0.0312 +ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] + SubspaceRotationAdjust: set factor to 0.037 +ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] + SubspaceRotationAdjust: set factor to 0.0379 +ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] + SubspaceRotationAdjust: set factor to 0.0459 +ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] + SubspaceRotationAdjust: set factor to 0.0491 +ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] + SubspaceRotationAdjust: set factor to 0.058 +ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] + SubspaceRotationAdjust: set factor to 0.062 +ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] + SubspaceRotationAdjust: set factor to 0.0719 +ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] + SubspaceRotationAdjust: set factor to 0.0573 +ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] + SubspaceRotationAdjust: set factor to 0.0511 +ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.305e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 + +# Ionic positions in cartesian coordinates: +ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 +ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 +ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 +ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 +ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 +ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 +ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 +ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 +ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 + +# Forces in Cartesian coordinates: +force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 +force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 +force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 +force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 +force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 +force C 0.000072159316459 0.001252335986685 0.001609436916569 1 +force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 +force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 +force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 +force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 +force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 +force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 +force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 +force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 +force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 +force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 +force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 +force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 +force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 +force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 +force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 +force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 +force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 +force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 +force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 +force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 +force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 +force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 +force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 +force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 +force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 +force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 +force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 +force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 +force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 +force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 +force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 +force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 +force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 +force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 +force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 + +# Energy components: + A_diel = -0.6897056104240998 + Eewald = 38769.6900734416776686 + EH = 39743.4606667840489536 + Eloc = -79582.2133746949984925 + Enl = -270.1478890031953597 + EvdW = -0.3330681347070247 + Exc = -796.6734763226399991 + Exc_core = 594.6258300946381041 + KE = 421.3727504138347513 + MuShift = -0.0077678922655923 +------------------------------------- + Etot = -1120.9159609240275586 + TS = 0.0015630114396621 +------------------------------------- + F = -1120.9175239354672158 + muN = -61.8569886019870978 +------------------------------------- + G = -1059.0605353334801748 + +IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 + +#--- Lowdin population analysis --- +# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 +# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 +# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 +# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 +# oxidation-state N -0.869 +# magnetic-moments N -0.010 + + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 +Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] +ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] + SubspaceRotationAdjust: set factor to 0.0249 +ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] + SubspaceRotationAdjust: set factor to 0.0485 +ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] + SubspaceRotationAdjust: set factor to 0.0313 +ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] + SubspaceRotationAdjust: set factor to 0.0337 +ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] + SubspaceRotationAdjust: set factor to 0.0476 +ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] + SubspaceRotationAdjust: set factor to 0.0934 +ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] + SubspaceRotationAdjust: set factor to 0.0655 +ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] + SubspaceRotationAdjust: set factor to 0.0693 +ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.0659 +ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] + SubspaceRotationAdjust: set factor to 0.0896 +ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.256e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 + +# Ionic positions in cartesian coordinates: +ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 +ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 +ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 +ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 +ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 +ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 +ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 +ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 +ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 + +# Forces in Cartesian coordinates: +force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 +force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 +force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 +force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 +force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 +force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 +force C 0.000014794201877 0.000006712553073 0.000815489906254 1 +force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 +force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 +force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 +force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 +force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 +force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 +force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 +force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 +force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 +force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 +force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 +force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 +force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 +force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 +force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 +force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 +force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 +force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 +force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 +force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 +force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 +force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 +force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 +force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 +force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 +force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 +force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 +force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 +force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 +force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 +force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 +force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 +force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 +force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 + +# Energy components: + A_diel = -0.7118523933825396 + Eewald = 38779.6693761472270126 + EH = 39752.6947013274257188 + Eloc = -79601.4249698905332480 + Enl = -270.1534625975173185 + EvdW = -0.3332234850449560 + Exc = -796.6865276257407231 + Exc_core = 594.6258066030057989 + KE = 421.4123961704768817 + MuShift = -0.0076089625025492 +------------------------------------- + Etot = -1120.9153647065857058 + TS = 0.0014892958831286 +------------------------------------- + F = -1120.9168540024688809 + muN = -61.8547996332706518 +------------------------------------- + G = -1059.0620543691982220 + +IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 + +#--- Lowdin population analysis --- +# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 +# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 +# oxidation-state N -0.863 +# magnetic-moments N -0.008 + + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 +Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] +ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] + SubspaceRotationAdjust: set factor to 0.0262 +ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] + SubspaceRotationAdjust: set factor to 0.0316 +ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] + SubspaceRotationAdjust: set factor to 0.0336 +ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] + SubspaceRotationAdjust: set factor to 0.053 +ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] + SubspaceRotationAdjust: set factor to 0.038 +ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] + SubspaceRotationAdjust: set factor to 0.0384 +ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] + SubspaceRotationAdjust: set factor to 0.0292 +ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] + SubspaceRotationAdjust: set factor to 0.0359 +ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] + SubspaceRotationAdjust: set factor to 0.0509 +ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] + SubspaceRotationAdjust: set factor to 0.0555 +ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] + SubspaceRotationAdjust: set factor to 0.0892 +ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] + SubspaceRotationAdjust: set factor to 0.0821 +ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] + SubspaceRotationAdjust: set factor to 0.0675 +ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] + SubspaceRotationAdjust: set factor to 0.0673 +ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] + SubspaceRotationAdjust: set factor to 0.091 +ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] + SubspaceRotationAdjust: set factor to 0.0829 +ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] + SubspaceRotationAdjust: set factor to 0.0608 +ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] + SubspaceRotationAdjust: set factor to 0.0916 +ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] + SubspaceRotationAdjust: set factor to 0.0758 +ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] + SubspaceRotationAdjust: set factor to 0.093 +ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] + SubspaceRotationAdjust: set factor to 0.114 +ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] + SubspaceRotationAdjust: set factor to 0.092 +ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] + SubspaceRotationAdjust: set factor to 0.0956 +ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] + SubspaceRotationAdjust: set factor to 0.111 +ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] + SubspaceRotationAdjust: set factor to 0.105 +ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] + SubspaceRotationAdjust: set factor to 0.0948 +ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] + SubspaceRotationAdjust: set factor to 0.0926 +ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] + SubspaceRotationAdjust: set factor to 0.163 +ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] + SubspaceRotationAdjust: set factor to 0.159 +ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] + SubspaceRotationAdjust: set factor to 0.145 +ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] + SubspaceRotationAdjust: set factor to 0.334 +ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] + SubspaceRotationAdjust: set factor to 0.308 +ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] + SubspaceRotationAdjust: set factor to 0.346 +ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] + SubspaceRotationAdjust: set factor to 0.351 +ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] + SubspaceRotationAdjust: set factor to 0.463 +ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] + SubspaceRotationAdjust: set factor to 0.284 +ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] + SubspaceRotationAdjust: set factor to 0.297 +ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] + SubspaceRotationAdjust: set factor to 0.253 +ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] + SubspaceRotationAdjust: set factor to 0.24 +ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] + SubspaceRotationAdjust: set factor to 0.219 +ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] + SubspaceRotationAdjust: set factor to 0.204 +ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.068e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 + +# Ionic positions in cartesian coordinates: +ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 +ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 +ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 +ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 +ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 +ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 +ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 +ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 +ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 + +# Forces in Cartesian coordinates: +force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 +force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 +force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 +force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 +force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 +force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 +force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 +force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 +force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 +force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 +force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 +force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 +force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 +force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 +force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 +force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 +force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 +force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 +force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 +force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 +force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 +force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 +force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 +force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 +force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 +force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 +force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 +force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 +force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 +force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 +force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 +force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 +force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 +force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 +force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 +force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 +force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 +force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 +force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 +force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 +force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 + +# Energy components: + A_diel = -0.7320579393514058 + Eewald = 38794.1410491641290719 + EH = 39766.0375185524899280 + Eloc = -79629.2447557189589133 + Enl = -270.1594677016043988 + EvdW = -0.3334782106493844 + Exc = -796.7011054863980917 + Exc_core = 594.6257437730023412 + KE = 421.4606504893110923 + MuShift = -0.0074274603517292 +------------------------------------- + Etot = -1120.9133305383718380 + TS = 0.0014895137979732 +------------------------------------- + F = -1120.9148200521697163 + muN = -61.8522997709257680 +------------------------------------- + G = -1059.0625202812439056 + +IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 + +#--- Lowdin population analysis --- +# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 +# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 +# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.851 +# magnetic-moments N -0.004 + + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 +Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] +ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] + SubspaceRotationAdjust: set factor to 0.0882 +ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] + SubspaceRotationAdjust: set factor to 0.0986 +ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] + SubspaceRotationAdjust: set factor to 0.0935 +ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] + SubspaceRotationAdjust: set factor to 0.0697 +ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] + SubspaceRotationAdjust: set factor to 0.0679 +ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] + SubspaceRotationAdjust: set factor to 0.0808 +ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] + SubspaceRotationAdjust: set factor to 0.0691 +ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] + SubspaceRotationAdjust: set factor to 0.0807 +ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] + SubspaceRotationAdjust: set factor to 0.0732 +ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] + SubspaceRotationAdjust: set factor to 0.087 +ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] + SubspaceRotationAdjust: set factor to 0.0894 +ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] + SubspaceRotationAdjust: set factor to 0.106 +ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] + SubspaceRotationAdjust: set factor to 0.089 +ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] + SubspaceRotationAdjust: set factor to 0.11 +ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.058e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 + +# Ionic positions in cartesian coordinates: +ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 +ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 +ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 +ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 +ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 +ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 +ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 +ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 +ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 + +# Forces in Cartesian coordinates: +force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 +force C -0.000130693165026 0.000127341190726 0.000126405933288 1 +force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 +force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 +force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 +force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 +force C 0.000072840408546 0.000033277444893 0.000242279343374 1 +force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 +force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 +force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 +force C -0.000491147216625 0.000222379552207 0.000234470930230 1 +force C 0.000002243732279 0.000005204114622 0.000080387235671 1 +force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 +force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 +force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 +force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 +force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 +force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 +force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 +force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 +force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 +force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 +force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 +force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 +force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 +force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 +force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 +force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 +force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 +force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 +force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 +force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 +force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 +force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 +force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 +force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 +force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 +force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 +force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 +force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 +force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 + +# Energy components: + A_diel = -0.7286928900790074 + Eewald = 38795.9260681061714422 + EH = 39768.0231878057093127 + Eloc = -79633.0231477865454508 + Enl = -270.1594417408389290 + EvdW = -0.3334999611453632 + Exc = -796.7039564091730881 + Exc_core = 594.6257512163722367 + KE = 421.4674306582320469 + MuShift = -0.0074550707430036 +------------------------------------- + Etot = -1120.9137560720330384 + TS = 0.0014752725980177 +------------------------------------- + F = -1120.9152313446311382 + muN = -61.8526800538985171 +------------------------------------- + G = -1059.0625512907326993 + +IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.849 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 +Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] +ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] + SubspaceRotationAdjust: set factor to 0.0777 +ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] + SubspaceRotationAdjust: set factor to 0.0535 +ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] + SubspaceRotationAdjust: set factor to 0.0603 +ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] + SubspaceRotationAdjust: set factor to 0.0575 +ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] + SubspaceRotationAdjust: set factor to 0.0627 +ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] + SubspaceRotationAdjust: set factor to 0.0812 +ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.171e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 + +# Ionic positions in cartesian coordinates: +ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 +ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 +ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 +ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 +ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 +ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 +ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 +ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 +ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 + +# Forces in Cartesian coordinates: +force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 +force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 +force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 +force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 +force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 +force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 +force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 +force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 +force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 +force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 +force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 +force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 +force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 +force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 +force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 +force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 +force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 +force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 +force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 +force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 +force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 +force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 +force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 +force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 +force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 +force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 +force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 +force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 +force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 +force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 +force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 +force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 +force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 +force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 +force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 +force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 +force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 +force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 +force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 +force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 +force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 + +# Energy components: + A_diel = -0.7273669922087918 + Eewald = 38796.5298414231001516 + EH = 39768.5403526348891319 + Eloc = -79634.1450405560608488 + Enl = -270.1596273416523672 + EvdW = -0.3335161594042274 + Exc = -796.7037877430670960 + Exc_core = 594.6257629160249962 + KE = 421.4670822609709830 + MuShift = -0.0074532100896885 +------------------------------------- + Etot = -1120.9137527674886314 + TS = 0.0014711591013757 +------------------------------------- + F = -1120.9152239265899880 + muN = -61.8526544267798428 +------------------------------------- + G = -1059.0625694998102517 + +IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 +# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 +Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] +ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] + SubspaceRotationAdjust: set factor to 0.0435 +ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] + SubspaceRotationAdjust: set factor to 0.0802 +ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] + SubspaceRotationAdjust: set factor to 0.069 +ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] + SubspaceRotationAdjust: set factor to 0.048 +ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] + SubspaceRotationAdjust: set factor to 0.0907 +ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] + SubspaceRotationAdjust: set factor to 0.0776 +ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 +ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.125e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 + +# Ionic positions in cartesian coordinates: +ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 +ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 +ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 +ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 +ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 +ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 +ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 +ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 +ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 + +# Forces in Cartesian coordinates: +force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 +force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 +force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 +force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 +force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 +force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 +force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 +force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 +force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 +force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 +force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 +force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 +force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 +force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 +force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 +force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 +force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 +force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 +force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 +force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 +force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 +force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 +force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 +force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 +force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 +force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 +force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 +force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 +force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 +force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 +force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 +force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 +force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 +force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 +force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 +force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 +force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 +force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 +force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 +force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 +force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 + +# Energy components: + A_diel = -0.7278852361940140 + Eewald = 38799.9547770912613487 + EH = 39771.9116527662408771 + Eloc = -79640.9448731117008720 + Enl = -270.1609106229860231 + EvdW = -0.3335812705641850 + Exc = -796.7066589994444712 + Exc_core = 594.6257932052495789 + KE = 421.4754009793348359 + MuShift = -0.0074509218982978 +------------------------------------- + Etot = -1120.9137361206994683 + TS = 0.0014677993096100 +------------------------------------- + F = -1120.9152039200091622 + muN = -61.8526229111009940 +------------------------------------- + G = -1059.0625810089081824 + +IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 +# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 +Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] +ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] + SubspaceRotationAdjust: set factor to 0.0367 +ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] + SubspaceRotationAdjust: set factor to 0.0694 +ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] + SubspaceRotationAdjust: set factor to 0.0678 +ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] + SubspaceRotationAdjust: set factor to 0.0769 +ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] + SubspaceRotationAdjust: set factor to 0.0722 +ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.750e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 + +# Ionic positions in cartesian coordinates: +ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 +ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 +ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 +ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 +ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 +ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 +ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 +ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 +ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 + +# Forces in Cartesian coordinates: +force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 +force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 +force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 +force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 +force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 +force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 +force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 +force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 +force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 +force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 +force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 +force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 +force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 +force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 +force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 +force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 +force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 +force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 +force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 +force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 +force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 +force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 +force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 +force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 +force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 +force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 +force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 +force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 +force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 +force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 +force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 +force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 +force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 +force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 +force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 +force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 +force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 +force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 +force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 +force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 +force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 + +# Energy components: + A_diel = -0.7278150050546144 + Eewald = 38802.1446665253170067 + EH = 39774.2292264261268429 + Eloc = -79645.4548552065243712 + Enl = -270.1617597387623277 + EvdW = -0.3336183495272870 + Exc = -796.7087024018451302 + Exc_core = 594.6258041871979003 + KE = 421.4806014929992557 + MuShift = -0.0074630668416212 +------------------------------------- + Etot = -1120.9139151369222418 + TS = 0.0014645869285871 +------------------------------------- + F = -1120.9153797238507195 + muN = -61.8527901856283577 +------------------------------------- + G = -1059.0625895382222552 + +IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 +# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 +Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] +ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] + SubspaceRotationAdjust: set factor to 0.0486 +ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] + SubspaceRotationAdjust: set factor to 0.0552 +ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] + SubspaceRotationAdjust: set factor to 0.0599 +ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.921e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 + +# Ionic positions in cartesian coordinates: +ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 +ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 +ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 +ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 +ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 +ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 +ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 +ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 +ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 + +# Forces in Cartesian coordinates: +force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 +force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 +force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 +force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 +force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 +force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 +force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 +force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 +force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 +force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 +force C -0.000086146806251 0.000083844841309 0.000042051860206 1 +force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 +force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 +force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 +force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 +force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 +force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 +force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 +force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 +force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 +force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 +force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 +force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 +force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 +force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 +force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 +force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 +force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 +force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 +force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 +force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 +force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 +force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 +force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 +force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 +force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 +force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 +force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 +force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 +force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 +force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 + +# Energy components: + A_diel = -0.7269950599345385 + Eewald = 38803.1912795634780196 + EH = 39775.3166089357473538 + Eloc = -79647.5920994735934073 + Enl = -270.1618154209642739 + EvdW = -0.3336358293145684 + Exc = -796.7101488293942566 + Exc_core = 594.6258099922279143 + KE = 421.4844651353773770 + MuShift = -0.0074686521623701 +------------------------------------- + Etot = -1120.9139996385417817 + TS = 0.0014609776617570 +------------------------------------- + F = -1120.9154606162035179 + muN = -61.8528671132733550 +------------------------------------- + G = -1059.0625935029302127 + +IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 +# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Dumping 'fillings' ... done +Dumping 'wfns' ... done +Dumping 'fluidState' ... done +Dumping 'ionpos' ... done +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'eigenvals' ... done +Dumping 'bandProjections' ... done +Dumping 'eigStats' ... + eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) + mu : -0.190000 + LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) + HOMO-LUMO gap: +0.001225 + Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'kPts' ... done +End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) +Done! + +PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total +PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total +PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total +PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total +PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total +PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total +PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total +PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total +PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total +PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total +PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total +PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total +PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total +PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total +PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total +PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total +PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total +PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total +PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total +PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total +PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total +PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total +PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total + +MEMUSAGE: ColumnBundle 5.784960 GB +MEMUSAGE: complexScalarFieldTilde 0.014954 GB +MEMUSAGE: IndexArrays 0.030359 GB +MEMUSAGE: matrix 0.171459 GB +MEMUSAGE: misc 0.008798 GB +MEMUSAGE: RealKernel 0.003762 GB +MEMUSAGE: ScalarField 0.381317 GB +MEMUSAGE: ScalarFieldTilde 0.270287 GB +MEMUSAGE: Total 6.116683 GB diff --git a/tests/files/io/jdftx/test_jdftx_out_files/etot_etype.out b/tests/files/io/jdftx/test_jdftx_out_files/etot_etype.out new file mode 100644 index 00000000000..85c47d96cc4 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/etot_etype.out @@ -0,0 +1,322 @@ + +*************** JDFTx 1.7.0 *************** + +Start date and time: Wed Sep 11 15:33:52 2024 +Executable jdftx with command-line: -i input-tutorial.in -o jdftx.out +Running on hosts (process indices): 6dd72344048b (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 10 threads, 0 GPUs + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +coords-type Cartesian +core-overlap-check vector +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End ElecDensity Ecomponents +dump-name water.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-08 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 +ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 +ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 +ion-species GBRV/h_pbe.uspp +ion-species GBRV/o_pbe.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 10.000000000000000 0.000000000000000 0.000000000000000 \ + 0.000000000000000 10.000000000000000 0.000000000000000 \ + 0.000000000000000 0.000000000000000 10.000000000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 + + + +---------- Setting up symmetries ---------- + +Found 48 point-group symmetries of the bravais lattice +Found 4 space-group symmetries with basis +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 10 0 0 ] +[ 0 10 0 ] +[ 0 0 10 ] +unit cell volume = 1000 +G = +[ 0.628319 0 0 ] +[ 0 0.628319 0 ] +[ 0 0 0.628319 ] +Minimum fftbox size, Smin = [ 48 48 48 ] +Chosen fftbox size, S = [ 48 48 48 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 10 0 0 ] +[ 0 10 0 ] +[ 0 0 10 ] +unit cell volume = 1000 +G = +[ 0.628319 0 0 ] +[ 0 0.628319 0 ] +[ 0 0 0.628319 ] +Minimum fftbox size, Smin = [ 44 44 44 ] +Chosen fftbox size, S = [ 48 48 48 ] +Disabling tighter grid as its sample count matches original. + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/h_pbe.uspp': + Title: H. Created by USPP 7.3.6 on 2-4-15 + Reference state energy: -0.458849. 1 valence electrons in orbitals: + |100> occupation: 1 eigenvalue: -0.238595 + lMax: 0 lLocal: 1 QijEcut: 6 + 2 projectors sampled on a log grid with 395 points: + l: 0 eig: -0.238595 rCut: 1.2 + l: 0 eig: 1.000000 rCut: 1.2 + Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.20 bohrs. + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/o_pbe.uspp': + Title: O. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -15.894388. 6 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.878823 + |210> occupation: 4 eigenvalue: -0.332131 + lMax: 2 lLocal: 2 QijEcut: 6 + 5 projectors sampled on a log grid with 511 points: + l: 0 eig: -0.878823 rCut: 1.25 + l: 0 eig: 0.000000 rCut: 1.25 + l: 1 eig: -0.332132 rCut: 1.25 + l: 1 eig: 0.000000 rCut: 1.25 + l: 2 eig: 1.000000 rCut: 1.25 + Partial core density with radius 0.7 + Transforming core density to a uniform radial grid of dG=0.02 with 1311 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 3 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 8.000000 nBands: 4 nStates: 1 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 4337.000 , ideal nbasis = 4272.076 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 3.321925 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +H pseudo-atom occupations: s ( 1 ) +O pseudo-atom occupations: s ( 2 ) p ( 4 ) + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 0 Etot: -17.0453992811179234 |grad|_K: 7.349e-02 alpha: 1.000e+00 + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 1 Etot: -17.1171501354990561 |grad|_K: 7.728e-03 alpha: 4.574e-01 linmin: -5.081e-01 cgtest: 8.268e-01 t[s]: 0.73 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 2 Etot: -17.1179455877230602 |grad|_K: 1.844e-03 alpha: 5.466e-01 linmin: 4.056e-02 cgtest: -1.257e-01 t[s]: 0.93 + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 3 Etot: -17.1180074522768066 |grad|_K: 3.477e-04 alpha: 7.686e-01 linmin: -2.238e-03 cgtest: 3.810e-01 t[s]: 1.14 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: None of the convergence criteria satisfied after 3 iterations. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Total energy minimization: + T.A. Arias, M.C. Payne and J.D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 1.15 + + +-------- Electronic minimization ----------- +ElecMinimize: Iter: 0 Etot: -17.118007452276803 |grad|_K: 3.461e-03 alpha: 1.000e+00 +ElecMinimize: Iter: 1 Etot: -17.239976035978831 |grad|_K: 1.196e-03 alpha: 5.838e-01 linmin: -1.667e-02 t[s]: 1.53 +ElecMinimize: Iter: 2 Etot: -17.256916387715492 |grad|_K: 7.028e-04 alpha: 6.766e-01 linmin: -6.957e-03 t[s]: 1.74 +ElecMinimize: Iter: 3 Etot: -17.262777526088392 |grad|_K: 3.653e-04 alpha: 6.796e-01 linmin: 3.962e-03 t[s]: 1.96 +ElecMinimize: Iter: 4 Etot: -17.264591637004692 |grad|_K: 1.898e-04 alpha: 7.864e-01 linmin: -2.121e-03 t[s]: 2.17 +ElecMinimize: Iter: 5 Etot: -17.265209410817683 |grad|_K: 1.210e-04 alpha: 9.883e-01 linmin: 3.601e-03 t[s]: 2.38 +ElecMinimize: Iter: 6 Etot: -17.265434930235163 |grad|_K: 7.934e-05 alpha: 8.913e-01 linmin: -9.633e-04 t[s]: 2.60 +ElecMinimize: Iter: 7 Etot: -17.265519246112049 |grad|_K: 4.650e-05 alpha: 7.710e-01 linmin: 3.997e-04 t[s]: 2.81 +ElecMinimize: Iter: 8 Etot: -17.265545284843633 |grad|_K: 2.304e-05 alpha: 6.947e-01 linmin: -3.927e-04 t[s]: 3.02 +ElecMinimize: Iter: 9 Etot: -17.265551431180857 |grad|_K: 1.098e-05 alpha: 6.671e-01 linmin: 1.083e-04 t[s]: 3.24 +ElecMinimize: Iter: 10 Etot: -17.265553096521437 |grad|_K: 5.887e-06 alpha: 7.969e-01 linmin: -1.229e-04 t[s]: 3.45 +ElecMinimize: Iter: 11 Etot: -17.265553609424465 |grad|_K: 3.025e-06 alpha: 8.531e-01 linmin: 6.251e-05 t[s]: 3.67 +ElecMinimize: Iter: 12 Etot: -17.265553718441076 |grad|_K: 1.386e-06 alpha: 6.867e-01 linmin: -1.747e-05 t[s]: 3.89 +ElecMinimize: Iter: 13 Etot: -17.265553738648308 |grad|_K: 7.109e-07 alpha: 6.067e-01 linmin: 7.164e-05 t[s]: 4.11 +ElecMinimize: Iter: 14 Etot: -17.265553745515788 |grad|_K: 4.307e-07 alpha: 7.834e-01 linmin: 1.340e-04 t[s]: 4.32 +ElecMinimize: Iter: 15 Etot: -17.265553748795949 |grad|_K: 2.991e-07 alpha: 1.019e+00 linmin: -3.794e-04 t[s]: 4.53 +ElecMinimize: Converged (|Delta Etot|<1.000000e-08 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian + +# Ionic positions in cartesian coordinates: +ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 +ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 +ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 + +# Forces in Cartesian coordinates: +force H 0.000000000000000 0.004267030393686 0.003209492059085 1 +force H 0.000000000000000 0.004267030393686 -0.003209492059085 1 +force O 0.000000000000000 -0.008529397238360 0.000000000000000 0 + +# Energy components: + Eewald = -2.1027929252573574 + EH = 12.6242865741920696 + Eloc = -34.0924822166704402 + Enl = 2.2283604612009782 + Exc = -4.3528349652691771 + Exc_core = 0.0650494059523429 + KE = 8.3648599170556359 +------------------------------------- + Etot = -17.2655537487959485 + +IonicMinimize: Iter: 0 Etot: -17.265553748795949 |grad|_K: 3.083e-03 t[s]: 4.68 +IonicMinimize: None of the convergence criteria satisfied after 0 iterations. + +#--- Lowdin population analysis --- +# oxidation-state H +0.433 +0.433 +# oxidation-state O -0.751 + + +Dumping 'water.n' ... done +Dumping 'water.Ecomponents' ... done +End date and time: Wed Sep 11 15:33:56 2024 (Duration: 0-0:00:04.69) +Done! diff --git a/tests/files/io/jdftx/test_jdftx_out_files/example_ionmin.out b/tests/files/io/jdftx/test_jdftx_out_files/example_ionmin.out new file mode 100644 index 00000000000..26c5a7e5fb2 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/example_ionmin.out @@ -0,0 +1,6732 @@ + +*************** JDFTx 1.7.0 (git hash e155c65d) *************** + +Start date and time: Wed Jun 5 01:17:22 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001652 (0-3) +Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.89 +Run totals: 4 processes, 128 threads, 4 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Slab 001 +coulomb-truncation-embed 8.21814 4.57743 20.4455 +davidson-band-ratio 1.1 +dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints +dump +dump +dump +dump-name $VAR +elec-cutoff 25 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 195 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp +ion-species GBRV/$ID_pbe.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 4 4 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 12.348814000000001 6.161090000000000 0.000000000000000 \ + 0.000000000000000 10.702064999999999 0.000000000000000 \ + 0.539642000000000 0.539642000000000 70.750715000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +target-mu -0.19 no + +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 70.7507 ] +unit cell volume = 9350.26 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00388087 -0.00224385 0.0888074 ] +Minimum fftbox size, Smin = [ 56 56 320 ] +Chosen fftbox size, S = [ 56 56 320 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': + Title: C. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -5.406344. 4 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.504890 + |210> occupation: 2 eigenvalue: -0.194356 + lMax: 1 lLocal: 2 QijEcut: 5 + 4 projectors sampled on a log grid with 503 points: + l: 0 eig: -0.504890 rCut: 1.3 + l: 0 eig: 0.000000 rCut: 1.3 + l: 1 eig: -0.194357 rCut: 1.3 + l: 1 eig: 0.000000 rCut: 1.3 + Partial core density with radius 1.1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': + Title: Hf. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -78.399178. 12 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -3.016121 + |510> occupation: 6 eigenvalue: -1.860466 + |600> occupation: 0 eigenvalue: -0.643057 + |610> occupation: 0 eigenvalue: -0.441591 + |520> occupation: 2 eigenvalue: -0.613878 + lMax: 3 lLocal: 3 QijEcut: 5 + 8 projectors sampled on a log grid with 679 points: + l: 0 eig: -3.016122 rCut: 1.5 + l: 0 eig: -0.643058 rCut: 1.5 + l: 0 eig: 1.000000 rCut: 1.5 + l: 1 eig: -1.860465 rCut: 1.6 + l: 1 eig: -0.441594 rCut: 1.6 + l: 2 eig: -0.613878 rCut: 1.75 + l: 2 eig: 1.000000 rCut: 1.75 + l: 3 eig: 1.000000 rCut: 2.3 + Partial core density with radius 1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': + Title: N. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -9.763716. 5 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.681964 + |210> occupation: 3 eigenvalue: -0.260726 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 491 points: + l: 0 eig: -0.681964 rCut: 1.15 + l: 0 eig: 0.000000 rCut: 1.15 + l: 1 eig: -0.260729 rCut: 1.2 + l: 1 eig: 0.500000 rCut: 1.2 + Partial core density with radius 0.8 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.20 bohrs. + +Initialized 3 species with 41 total atoms. + +Folded 1 k-points by 4x4x1 to 16 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 325.000000 nBands: 195 nStates: 32 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 55826.812 , ideal nbasis = 55824.864 + +---------- Setting up coulomb interaction ---------- +Fluid mode embedding: using embedded box, but periodic Coulomb kernel. +(Fluid response is responsible for (approximate) separation between periodic images.) +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 141.501 ] +unit cell volume = 18700.5 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00194044 -0.00112192 0.0444037 ] +Chosen fftbox size, S = [ 56 56 640 ] +Integer grid location selected as the embedding center: + Grid: [ 25 24 90 ] + Lattice: [ 0.452104 0.427715 0.282269 ] + Cartesian: [ 8.21814 4.57743 20.4455 ] +Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] + Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] + N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] + +Initializing DFT-D2 calculator for fluid / solvation: + C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 + Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) + N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 5.703087 bohr. +Real space sum over 1125 unit cells with max indices [ 7 7 2 ] +Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +C pseudo-atom occupations: s ( 2 ) p ( 2 ) +Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) +N pseudo-atom occupations: s ( 2 ) p ( 3 ) + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] +LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] +LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 +LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] +LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] +LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] +LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] +LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] +LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] +LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 +LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. +LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] +LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] +LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] +LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] +LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] +LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] +LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] +LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] +LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] +LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] +LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] +LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] +LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] +LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] +LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] +LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] +LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 +LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + +Correction to mu due to finite nuclear width = -0.0137949 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Grand-canonical (fixed-potential) DFT: + R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 97.80 + + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 + FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] + SubspaceRotationAdjust: set factor to 0.53 +ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 + FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] + SubspaceRotationAdjust: set factor to 0.255 +ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. + FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 + FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] + SubspaceRotationAdjust: set factor to 0.109 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. + FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] + SubspaceRotationAdjust: set factor to 0.0676 +ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 + FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. + FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] + SubspaceRotationAdjust: set factor to 0.0795 +ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 + FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 + FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 + FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] + SubspaceRotationAdjust: set factor to 0.0671 +ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 + FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 + FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] + SubspaceRotationAdjust: set factor to 0.0427 +ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. + FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] + SubspaceRotationAdjust: set factor to 0.0291 +ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 + FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] + SubspaceRotationAdjust: set factor to 0.041 +ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 + FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] + SubspaceRotationAdjust: set factor to 0.036 +ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 + FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 + FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] + SubspaceRotationAdjust: set factor to 0.0456 +ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 + FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 + FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 + FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 + FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 + FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 + FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 + FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 + FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 + FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 + FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] + SubspaceRotationAdjust: set factor to 0.0311 +ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 + FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 + FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 + FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] + SubspaceRotationAdjust: set factor to 0.0315 +ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 + FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 + FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 + FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 + FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 + FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] + SubspaceRotationAdjust: set factor to 0.0391 +ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 + FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 + FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 + FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 + FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 + FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] + SubspaceRotationAdjust: set factor to 0.0284 +ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 + FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 + FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 + FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] + SubspaceRotationAdjust: set factor to 0.0272 +ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 + FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 + FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 + FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] + SubspaceRotationAdjust: set factor to 0.0306 +ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 + FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 + FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 + FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 + FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 + FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 + FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 + FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 + FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 + FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. + FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 + FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] + SubspaceRotationAdjust: set factor to 0.0664 +ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 +ElecMinimize: Bad step direction: g.d > 0. +ElecMinimize: Undoing step. +ElecMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 + FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] + SubspaceRotationAdjust: set factor to 0.018 +ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. + FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] + SubspaceRotationAdjust: set factor to 0.0226 +ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 + FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 + FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 + FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] + SubspaceRotationAdjust: set factor to 0.024 +ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 + FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] + SubspaceRotationAdjust: set factor to 0.0267 +ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 + FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 + FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] + SubspaceRotationAdjust: set factor to 0.0243 +ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 + FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] + SubspaceRotationAdjust: set factor to 0.0223 +ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 + FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] + SubspaceRotationAdjust: set factor to 0.0261 +ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 + FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 + FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] + SubspaceRotationAdjust: set factor to 0.0256 +ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 + FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 + FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 + FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] + SubspaceRotationAdjust: set factor to 0.0343 +ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 + FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 + FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] + SubspaceRotationAdjust: set factor to 0.0423 +ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 + FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 + FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 + FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 + FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 + FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] + SubspaceRotationAdjust: set factor to 0.0475 +ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 + FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] + SubspaceRotationAdjust: set factor to 0.0507 +ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 + FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] + SubspaceRotationAdjust: set factor to 0.0501 +ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 + FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] + SubspaceRotationAdjust: set factor to 0.0606 +ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 + FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 + FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 + FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] + SubspaceRotationAdjust: set factor to 0.0645 +ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 + FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] + SubspaceRotationAdjust: set factor to 0.0716 +ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 + FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] + SubspaceRotationAdjust: set factor to 0.0641 +ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 + FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 + FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 + FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 + FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] + SubspaceRotationAdjust: set factor to 0.078 +ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 + FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] + SubspaceRotationAdjust: set factor to 0.0757 +ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 + FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] + SubspaceRotationAdjust: set factor to 0.0846 +ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 + FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 + FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 + FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] + SubspaceRotationAdjust: set factor to 0.0917 +ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 + FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] + SubspaceRotationAdjust: set factor to 0.0977 +ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 + FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.184e-03 +Vacuum energy after initial minimize, F = -1058.928482659418250 + +Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] +ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] + SubspaceRotationAdjust: set factor to 0.0247 +ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] + SubspaceRotationAdjust: set factor to 0.0339 +ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] + SubspaceRotationAdjust: set factor to 0.0439 +ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] + SubspaceRotationAdjust: set factor to 0.0554 +ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] + SubspaceRotationAdjust: set factor to 0.0649 +ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] + SubspaceRotationAdjust: set factor to 0.0832 +ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] + SubspaceRotationAdjust: set factor to 0.164 +ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] + SubspaceRotationAdjust: set factor to 0.209 +ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] + SubspaceRotationAdjust: set factor to 0.282 +ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] + SubspaceRotationAdjust: set factor to 0.358 +ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] + SubspaceRotationAdjust: set factor to 0.383 +ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] + SubspaceRotationAdjust: set factor to 0.409 +ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] + SubspaceRotationAdjust: set factor to 0.54 +ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] + SubspaceRotationAdjust: set factor to 0.598 +ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] + SubspaceRotationAdjust: set factor to 0.68 +ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] + SubspaceRotationAdjust: set factor to 0.764 +ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] + SubspaceRotationAdjust: set factor to 0.753 +ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] + SubspaceRotationAdjust: set factor to 0.678 +ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] + SubspaceRotationAdjust: set factor to 0.919 + SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] + SubspaceRotationAdjust: set factor to 0.569 +ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] + SubspaceRotationAdjust: set factor to 0.339 +ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] + SubspaceRotationAdjust: set factor to 0.12 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] + SubspaceRotationAdjust: set factor to 0.0382 +ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] + SubspaceRotationAdjust: set factor to 0.0353 +ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] + SubspaceRotationAdjust: set factor to 0.0346 +ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] + SubspaceRotationAdjust: set factor to 0.0348 +ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] + SubspaceRotationAdjust: set factor to 0.0364 +ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] + SubspaceRotationAdjust: set factor to 0.0444 +ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] + SubspaceRotationAdjust: set factor to 0.0429 +ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] + SubspaceRotationAdjust: set factor to 0.0449 +ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] + SubspaceRotationAdjust: set factor to 0.0493 +ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] + SubspaceRotationAdjust: set factor to 0.0602 +ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] + SubspaceRotationAdjust: set factor to 0.0563 +ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] + SubspaceRotationAdjust: set factor to 0.0631 +ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] + SubspaceRotationAdjust: set factor to 0.0943 +ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] + SubspaceRotationAdjust: set factor to 0.0814 +ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] + SubspaceRotationAdjust: set factor to 0.166 +ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.200e-04 +Single-point solvation energy estimate, DeltaG = -0.062010596103164 + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +# Ionic positions in cartesian coordinates: +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 + +# Forces in Cartesian coordinates: +force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 +force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 +force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 +force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 +force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 +force C 0.000313351282455 0.009280009598958 0.003550903720212 1 +force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 +force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 +force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 +force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 +force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 +force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 +force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 +force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 +force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 +force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 +force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 +force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 +force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 +force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 +force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 +force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 +force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 +force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 +force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 +force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 +force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 +force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 +force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 +force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 +force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 +force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 +force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 +force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 +force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 +force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 +force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 +force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 +force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 +force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 +force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 + +# Energy components: + A_diel = -0.5520817657706983 + Eewald = 38770.7949928904708941 + EH = 39738.1618029754172312 + Eloc = -79577.9549065649043769 + Enl = -270.1277374653776633 + EvdW = -0.3326955674138712 + Exc = -796.5618471953540620 + Exc_core = 594.6256479051780843 + KE = 421.1007285301809588 + MuShift = -0.0084208898122683 +------------------------------------- + Etot = -1120.8545171473820119 + TS = 0.0019585648597569 +------------------------------------- + F = -1120.8564757122417177 + muN = -61.8659824567202961 +------------------------------------- + G = -1058.9904932555214145 + +IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 + +#--- Lowdin population analysis --- +# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 +# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 +# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 +# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 +# oxidation-state N -1.094 +# magnetic-moments N -0.027 + + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] +ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] + SubspaceRotationAdjust: set factor to 0.0938 +ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] + SubspaceRotationAdjust: set factor to 0.0801 +ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] + SubspaceRotationAdjust: set factor to 0.0574 +ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] + SubspaceRotationAdjust: set factor to 0.0495 +ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] + SubspaceRotationAdjust: set factor to 0.083 +ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0597 +ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] + SubspaceRotationAdjust: set factor to 0.0825 +ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] + SubspaceRotationAdjust: set factor to 0.0344 +ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0356 +ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] + SubspaceRotationAdjust: set factor to 0.0424 +ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] + SubspaceRotationAdjust: set factor to 0.0624 +ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] + SubspaceRotationAdjust: set factor to 0.0586 +ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.185e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 +Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] +ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] + SubspaceRotationAdjust: set factor to 0.0325 +ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] + SubspaceRotationAdjust: set factor to 0.0235 +ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] + SubspaceRotationAdjust: set factor to 0.0251 +ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] + SubspaceRotationAdjust: set factor to 0.0271 +ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] + SubspaceRotationAdjust: set factor to 0.034 +ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] + SubspaceRotationAdjust: set factor to 0.0372 +ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] + SubspaceRotationAdjust: set factor to 0.0457 +ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] + SubspaceRotationAdjust: set factor to 0.0516 +ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] + SubspaceRotationAdjust: set factor to 0.0537 +ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] + SubspaceRotationAdjust: set factor to 0.0576 +ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] + SubspaceRotationAdjust: set factor to 0.0613 +ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] + SubspaceRotationAdjust: set factor to 0.0668 +ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] + SubspaceRotationAdjust: set factor to 0.0823 +ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] + SubspaceRotationAdjust: set factor to 0.0898 +ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] + SubspaceRotationAdjust: set factor to 0.116 +ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] + SubspaceRotationAdjust: set factor to 0.15 +ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] + SubspaceRotationAdjust: set factor to 0.148 +ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] + SubspaceRotationAdjust: set factor to 0.138 +ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] + SubspaceRotationAdjust: set factor to 0.0809 +ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] + SubspaceRotationAdjust: set factor to 0.09 +ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] + SubspaceRotationAdjust: set factor to 0.0946 +ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] + SubspaceRotationAdjust: set factor to 0.0931 +ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] + SubspaceRotationAdjust: set factor to 0.137 +ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] + SubspaceRotationAdjust: set factor to 0.167 +ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] + SubspaceRotationAdjust: set factor to 0.195 +ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] + SubspaceRotationAdjust: set factor to 0.128 +ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.240e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 + +# Ionic positions in cartesian coordinates: +ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 +ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 +ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 +ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 +ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 +ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 +ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 +ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 +ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 + +# Forces in Cartesian coordinates: +force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 +force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 +force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 +force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 +force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 +force C -0.000054415932264 0.004299284865123 0.005140866661383 1 +force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 +force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 +force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 +force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 +force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 +force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 +force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 +force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 +force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 +force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 +force C -0.000047774071816 0.000479137029067 0.001623561632319 1 +force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 +force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 +force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 +force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 +force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 +force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 +force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 +force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 +force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 +force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 +force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 +force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 +force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 +force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 +force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 +force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 +force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 +force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 +force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 +force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 +force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 +force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 +force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 +force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 + +# Energy components: + A_diel = -0.5707683957829115 + Eewald = 38756.7710350306733744 + EH = 39732.6852943400299409 + Eloc = -79558.4555548908829223 + Enl = -270.1289788131679757 + EvdW = -0.3325608525674292 + Exc = -796.5774800527392472 + Exc_core = 594.6256223180482721 + KE = 421.1049263588306530 + MuShift = -0.0088016449665616 +------------------------------------- + Etot = -1120.8872666025299623 + TS = 0.0019273280457110 +------------------------------------- + F = -1120.8891939305756296 + muN = -61.8712266671527331 +------------------------------------- + G = -1059.0179672634228609 + +IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 + +#--- Lowdin population analysis --- +# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 +# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 +# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 +# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 +# oxidation-state N -1.036 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] +ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] + SubspaceRotationAdjust: set factor to 0.0616 +ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] + SubspaceRotationAdjust: set factor to 0.0875 +ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] + SubspaceRotationAdjust: set factor to 0.086 +ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] + SubspaceRotationAdjust: set factor to 0.0361 +ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] + SubspaceRotationAdjust: set factor to 0.051 +ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] + SubspaceRotationAdjust: set factor to 0.0442 +ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0281 +ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] + SubspaceRotationAdjust: set factor to 0.0342 +ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] + SubspaceRotationAdjust: set factor to 0.054 +ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] + SubspaceRotationAdjust: set factor to 0.0443 +ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] + SubspaceRotationAdjust: set factor to 0.0589 +ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.791e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 +Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] +ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] + SubspaceRotationAdjust: set factor to 0.0308 +ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] + SubspaceRotationAdjust: set factor to 0.0407 +ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] + SubspaceRotationAdjust: set factor to 0.0418 +ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] + SubspaceRotationAdjust: set factor to 0.0351 +ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] + SubspaceRotationAdjust: set factor to 0.0302 +ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.0263 +ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] + SubspaceRotationAdjust: set factor to 0.0289 +ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] + SubspaceRotationAdjust: set factor to 0.0242 +ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] + SubspaceRotationAdjust: set factor to 0.035 +ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] + SubspaceRotationAdjust: set factor to 0.0388 +ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] + SubspaceRotationAdjust: set factor to 0.0532 +ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] + SubspaceRotationAdjust: set factor to 0.0498 +ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] + SubspaceRotationAdjust: set factor to 0.0612 +ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] + SubspaceRotationAdjust: set factor to 0.0723 +ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] + SubspaceRotationAdjust: set factor to 0.0822 +ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] + SubspaceRotationAdjust: set factor to 0.098 +ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] + SubspaceRotationAdjust: set factor to 0.0745 +ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] + SubspaceRotationAdjust: set factor to 0.079 +ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] + SubspaceRotationAdjust: set factor to 0.0984 +ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] + SubspaceRotationAdjust: set factor to 0.0911 +ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] + SubspaceRotationAdjust: set factor to 0.0787 +ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] + SubspaceRotationAdjust: set factor to 0.0833 +ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] + SubspaceRotationAdjust: set factor to 0.126 +ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.169 +ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] + SubspaceRotationAdjust: set factor to 0.232 +ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] + SubspaceRotationAdjust: set factor to 0.207 +ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] + SubspaceRotationAdjust: set factor to 0.261 +ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] + SubspaceRotationAdjust: set factor to 0.3 +ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.347e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 + +# Ionic positions in cartesian coordinates: +ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 +ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 +ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 +ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 +ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 +ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 +ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 +ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 +ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 + +# Forces in Cartesian coordinates: +force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 +force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 +force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 +force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 +force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 +force C 0.000064497720986 0.005164250476068 0.004620663040566 1 +force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 +force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 +force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 +force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 +force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 +force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 +force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 +force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 +force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 +force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 +force C -0.000034812838480 0.000198684579589 0.002158680190135 1 +force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 +force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 +force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 +force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 +force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 +force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 +force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 +force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 +force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 +force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 +force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 +force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 +force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 +force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 +force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 +force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 +force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 +force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 +force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 +force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 +force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 +force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 +force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 +force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 + +# Energy components: + A_diel = -0.6017999088258488 + Eewald = 38747.6436483572615543 + EH = 39727.2466259735301719 + Eloc = -79543.9370673291268758 + Enl = -270.1374359284492357 + EvdW = -0.3325479994262917 + Exc = -796.6218297879697730 + Exc_core = 594.6254758271419405 + KE = 421.2131575782876212 + MuShift = -0.0087621959431202 +------------------------------------- + Etot = -1120.9105354135226662 + TS = 0.0018592357082178 +------------------------------------- + F = -1120.9123946492309187 + muN = -61.8706833285322375 +------------------------------------- + G = -1059.0417113206985960 + +IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 + +#--- Lowdin population analysis --- +# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 +# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 +# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 +# oxidation-state N -0.958 +# magnetic-moments N -0.030 + + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 +Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] +ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] + SubspaceRotationAdjust: set factor to 0.0726 +ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] + SubspaceRotationAdjust: set factor to 0.0569 +ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] + SubspaceRotationAdjust: set factor to 0.0611 +ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] + SubspaceRotationAdjust: set factor to 0.0451 +ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] + SubspaceRotationAdjust: set factor to 0.0295 +ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] + SubspaceRotationAdjust: set factor to 0.0591 +ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] + SubspaceRotationAdjust: set factor to 0.074 +ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.075 +ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] + SubspaceRotationAdjust: set factor to 0.0674 +ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] + SubspaceRotationAdjust: set factor to 0.0797 +ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] + SubspaceRotationAdjust: set factor to 0.0677 +ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] + SubspaceRotationAdjust: set factor to 0.0684 +ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.630e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 + +# Ionic positions in cartesian coordinates: +ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 +ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 +ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 +ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 +ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 +ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 +ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 +ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 +ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 + +# Forces in Cartesian coordinates: +force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 +force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 +force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 +force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 +force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 +force C 0.000020202100229 0.004191701608925 0.003307755851012 1 +force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 +force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 +force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 +force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 +force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 +force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 +force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 +force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 +force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 +force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 +force C -0.000055294629132 0.000251629221638 0.002138593305189 1 +force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 +force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 +force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 +force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 +force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 +force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 +force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 +force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 +force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 +force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 +force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 +force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 +force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 +force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 +force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 +force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 +force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 +force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 +force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 +force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 +force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 +force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 +force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 +force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 + +# Energy components: + A_diel = -0.6118388452893918 + Eewald = 38749.0553856746046222 + EH = 39728.1279658669227501 + Eloc = -79546.2562491338321706 + Enl = -270.1410790056738165 + EvdW = -0.3326080487741668 + Exc = -796.6406216852557236 + Exc_core = 594.6255026577516674 + KE = 421.2684762030652337 + MuShift = -0.0086197941512999 +------------------------------------- + Etot = -1120.9136861106244396 + TS = 0.0018157133271025 +------------------------------------- + F = -1120.9155018239514447 + muN = -61.8687220025886688 +------------------------------------- + G = -1059.0467798213628612 + +IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 +# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 +# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 +# oxidation-state N -0.931 +# magnetic-moments N -0.024 + + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 +Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] +ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] + SubspaceRotationAdjust: set factor to 0.0598 +ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] + SubspaceRotationAdjust: set factor to 0.0421 +ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] + SubspaceRotationAdjust: set factor to 0.0293 +ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] + SubspaceRotationAdjust: set factor to 0.0453 +ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] + SubspaceRotationAdjust: set factor to 0.0519 +ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] + SubspaceRotationAdjust: set factor to 0.0447 +ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] + SubspaceRotationAdjust: set factor to 0.0536 +ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] + SubspaceRotationAdjust: set factor to 0.0701 +ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] + SubspaceRotationAdjust: set factor to 0.0772 +ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] + SubspaceRotationAdjust: set factor to 0.0965 +ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] + SubspaceRotationAdjust: set factor to 0.0957 +ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.501e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 + +# Ionic positions in cartesian coordinates: +ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 +ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 +ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 +ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 +ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 +ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 +ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 +ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 +ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 + +# Forces in Cartesian coordinates: +force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 +force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 +force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 +force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 +force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 +force C 0.000042589973823 0.003017898500597 0.001816849585111 1 +force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 +force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 +force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 +force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 +force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 +force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 +force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 +force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 +force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 +force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 +force C -0.000053809031958 0.000319088929691 0.001865340490761 1 +force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 +force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 +force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 +force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 +force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 +force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 +force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 +force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 +force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 +force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 +force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 +force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 +force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 +force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 +force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 +force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 +force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 +force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 +force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 +force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 +force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 +force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 +force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 +force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 + +# Energy components: + A_diel = -0.6269840396748644 + Eewald = 38751.3403470910270698 + EH = 39729.4054605848286883 + Eloc = -79549.8314249258983182 + Enl = -270.1434151435408921 + EvdW = -0.3326799817897925 + Exc = -796.6546182001472971 + Exc_core = 594.6256431408623939 + KE = 421.3105981131880071 + MuShift = -0.0084308612387170 +------------------------------------- + Etot = -1120.9155042223871988 + TS = 0.0017688078817831 +------------------------------------- + F = -1120.9172730302689160 + muN = -61.8661197950019215 +------------------------------------- + G = -1059.0511532352670656 + +IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 + +#--- Lowdin population analysis --- +# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 +# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 +# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 +# oxidation-state N -0.911 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 +Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] +ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] + SubspaceRotationAdjust: set factor to 0.0534 +ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] + SubspaceRotationAdjust: set factor to 0.0541 +ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] + SubspaceRotationAdjust: set factor to 0.0619 +ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] + SubspaceRotationAdjust: set factor to 0.0521 +ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] + SubspaceRotationAdjust: set factor to 0.0355 +ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] + SubspaceRotationAdjust: set factor to 0.0282 +ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] + SubspaceRotationAdjust: set factor to 0.0298 +ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] + SubspaceRotationAdjust: set factor to 0.0413 +ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] + SubspaceRotationAdjust: set factor to 0.0568 +ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.444e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 + +# Ionic positions in cartesian coordinates: +ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 +ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 +ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 +ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 +ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 +ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 +ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 +ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 +ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 + +# Forces in Cartesian coordinates: +force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 +force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 +force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 +force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 +force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 +force C 0.000037606778520 0.001951246054116 0.000734625190565 1 +force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 +force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 +force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 +force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 +force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 +force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 +force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 +force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 +force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 +force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 +force C -0.000025755674739 0.000293212753048 0.001319421509704 1 +force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 +force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 +force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 +force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 +force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 +force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 +force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 +force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 +force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 +force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 +force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 +force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 +force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 +force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 +force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 +force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 +force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 +force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 +force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 +force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 +force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 +force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 +force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 +force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 + +# Energy components: + A_diel = -0.6444303774905467 + Eewald = 38755.4371147923957324 + EH = 39732.0201970120979240 + Eloc = -79556.5448439156316454 + Enl = -270.1453124230117737 + EvdW = -0.3327787764461141 + Exc = -796.6640565818037203 + Exc_core = 594.6258085250892691 + KE = 421.3401734371097405 + MuShift = -0.0082060486770553 +------------------------------------- + Etot = -1120.9163343563689068 + TS = 0.0017149449460560 +------------------------------------- + F = -1120.9180493013150226 + muN = -61.8630234104410945 +------------------------------------- + G = -1059.0550258908738215 + +IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 + +#--- Lowdin population analysis --- +# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 +# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 +# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 +# oxidation-state N -0.895 +# magnetic-moments N -0.015 + + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 +Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] +ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] + SubspaceRotationAdjust: set factor to 0.0626 +ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] + SubspaceRotationAdjust: set factor to 0.04 +ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] + SubspaceRotationAdjust: set factor to 0.0432 +ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] + SubspaceRotationAdjust: set factor to 0.0538 +ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] + SubspaceRotationAdjust: set factor to 0.0279 +ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] + SubspaceRotationAdjust: set factor to 0.0505 +ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] + SubspaceRotationAdjust: set factor to 0.0463 +ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] + SubspaceRotationAdjust: set factor to 0.0375 +ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0557 +ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0605 +ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] + SubspaceRotationAdjust: set factor to 0.0923 +ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.217e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 + +# Ionic positions in cartesian coordinates: +ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 +ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 +ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 +ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 +ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 +ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 +ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 +ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 +ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 + +# Forces in Cartesian coordinates: +force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 +force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 +force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 +force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 +force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 +force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 +force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 +force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 +force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 +force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 +force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 +force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 +force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 +force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 +force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 +force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 +force C -0.000032506140577 0.000302694304285 0.001031080266242 1 +force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 +force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 +force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 +force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 +force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 +force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 +force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 +force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 +force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 +force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 +force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 +force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 +force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 +force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 +force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 +force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 +force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 +force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 +force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 +force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 +force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 +force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 +force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 +force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 + +# Energy components: + A_diel = -0.6652799721293755 + Eewald = 38763.4775161221987219 + EH = 39738.4559500552277314 + Eloc = -79571.0164374760206556 + Enl = -270.1480003888457873 + EvdW = -0.3329362004130016 + Exc = -796.6726736638231614 + Exc_core = 594.6257586468889258 + KE = 421.3673752214735373 + MuShift = -0.0079799506877409 +------------------------------------- + Etot = -1120.9167076061280568 + TS = 0.0016405844501551 +------------------------------------- + F = -1120.9183481905781719 + muN = -61.8599093214499334 +------------------------------------- + G = -1059.0584388691281674 + +IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 + +#--- Lowdin population analysis --- +# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 +# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 +# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 +# oxidation-state N -0.884 +# magnetic-moments N -0.012 + + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 +Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] +ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] + SubspaceRotationAdjust: set factor to 0.0735 +ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] + SubspaceRotationAdjust: set factor to 0.0782 +ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] + SubspaceRotationAdjust: set factor to 0.0811 +ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] + SubspaceRotationAdjust: set factor to 0.066 +ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] + SubspaceRotationAdjust: set factor to 0.0592 +ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] + SubspaceRotationAdjust: set factor to 0.0487 +ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] + SubspaceRotationAdjust: set factor to 0.0387 +ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] + SubspaceRotationAdjust: set factor to 0.0312 +ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] + SubspaceRotationAdjust: set factor to 0.037 +ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] + SubspaceRotationAdjust: set factor to 0.0379 +ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] + SubspaceRotationAdjust: set factor to 0.0459 +ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] + SubspaceRotationAdjust: set factor to 0.0491 +ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] + SubspaceRotationAdjust: set factor to 0.058 +ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] + SubspaceRotationAdjust: set factor to 0.062 +ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] + SubspaceRotationAdjust: set factor to 0.0719 +ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] + SubspaceRotationAdjust: set factor to 0.0573 +ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] + SubspaceRotationAdjust: set factor to 0.0511 +ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.305e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 + +# Ionic positions in cartesian coordinates: +ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 +ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 +ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 +ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 +ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 +ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 +ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 +ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 +ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 + +# Forces in Cartesian coordinates: +force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 +force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 +force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 +force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 +force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 +force C 0.000072159316459 0.001252335986685 0.001609436916569 1 +force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 +force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 +force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 +force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 +force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 +force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 +force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 +force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 +force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 +force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 +force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 +force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 +force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 +force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 +force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 +force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 +force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 +force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 +force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 +force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 +force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 +force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 +force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 +force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 +force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 +force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 +force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 +force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 +force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 +force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 +force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 +force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 +force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 +force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 +force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 + +# Energy components: + A_diel = -0.6897056104240998 + Eewald = 38769.6900734416776686 + EH = 39743.4606667840489536 + Eloc = -79582.2133746949984925 + Enl = -270.1478890031953597 + EvdW = -0.3330681347070247 + Exc = -796.6734763226399991 + Exc_core = 594.6258300946381041 + KE = 421.3727504138347513 + MuShift = -0.0077678922655923 +------------------------------------- + Etot = -1120.9159609240275586 + TS = 0.0015630114396621 +------------------------------------- + F = -1120.9175239354672158 + muN = -61.8569886019870978 +------------------------------------- + G = -1059.0605353334801748 + +IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 + +#--- Lowdin population analysis --- +# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 +# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 +# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 +# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 +# oxidation-state N -0.869 +# magnetic-moments N -0.010 + + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 +Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] +ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] + SubspaceRotationAdjust: set factor to 0.0249 +ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] + SubspaceRotationAdjust: set factor to 0.0485 +ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] + SubspaceRotationAdjust: set factor to 0.0313 +ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] + SubspaceRotationAdjust: set factor to 0.0337 +ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] + SubspaceRotationAdjust: set factor to 0.0476 +ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] + SubspaceRotationAdjust: set factor to 0.0934 +ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] + SubspaceRotationAdjust: set factor to 0.0655 +ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] + SubspaceRotationAdjust: set factor to 0.0693 +ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.0659 +ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] + SubspaceRotationAdjust: set factor to 0.0896 +ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.256e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 + +# Ionic positions in cartesian coordinates: +ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 +ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 +ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 +ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 +ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 +ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 +ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 +ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 +ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 + +# Forces in Cartesian coordinates: +force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 +force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 +force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 +force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 +force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 +force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 +force C 0.000014794201877 0.000006712553073 0.000815489906254 1 +force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 +force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 +force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 +force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 +force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 +force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 +force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 +force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 +force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 +force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 +force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 +force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 +force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 +force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 +force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 +force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 +force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 +force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 +force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 +force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 +force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 +force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 +force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 +force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 +force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 +force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 +force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 +force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 +force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 +force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 +force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 +force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 +force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 +force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 + +# Energy components: + A_diel = -0.7118523933825396 + Eewald = 38779.6693761472270126 + EH = 39752.6947013274257188 + Eloc = -79601.4249698905332480 + Enl = -270.1534625975173185 + EvdW = -0.3332234850449560 + Exc = -796.6865276257407231 + Exc_core = 594.6258066030057989 + KE = 421.4123961704768817 + MuShift = -0.0076089625025492 +------------------------------------- + Etot = -1120.9153647065857058 + TS = 0.0014892958831286 +------------------------------------- + F = -1120.9168540024688809 + muN = -61.8547996332706518 +------------------------------------- + G = -1059.0620543691982220 + +IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 + +#--- Lowdin population analysis --- +# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 +# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 +# oxidation-state N -0.863 +# magnetic-moments N -0.008 + + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 +Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] +ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] + SubspaceRotationAdjust: set factor to 0.0262 +ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] + SubspaceRotationAdjust: set factor to 0.0316 +ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] + SubspaceRotationAdjust: set factor to 0.0336 +ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] + SubspaceRotationAdjust: set factor to 0.053 +ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] + SubspaceRotationAdjust: set factor to 0.038 +ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] + SubspaceRotationAdjust: set factor to 0.0384 +ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] + SubspaceRotationAdjust: set factor to 0.0292 +ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] + SubspaceRotationAdjust: set factor to 0.0359 +ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] + SubspaceRotationAdjust: set factor to 0.0509 +ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] + SubspaceRotationAdjust: set factor to 0.0555 +ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] + SubspaceRotationAdjust: set factor to 0.0892 +ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] + SubspaceRotationAdjust: set factor to 0.0821 +ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] + SubspaceRotationAdjust: set factor to 0.0675 +ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] + SubspaceRotationAdjust: set factor to 0.0673 +ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] + SubspaceRotationAdjust: set factor to 0.091 +ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] + SubspaceRotationAdjust: set factor to 0.0829 +ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] + SubspaceRotationAdjust: set factor to 0.0608 +ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] + SubspaceRotationAdjust: set factor to 0.0916 +ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] + SubspaceRotationAdjust: set factor to 0.0758 +ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] + SubspaceRotationAdjust: set factor to 0.093 +ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] + SubspaceRotationAdjust: set factor to 0.114 +ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] + SubspaceRotationAdjust: set factor to 0.092 +ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] + SubspaceRotationAdjust: set factor to 0.0956 +ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] + SubspaceRotationAdjust: set factor to 0.111 +ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] + SubspaceRotationAdjust: set factor to 0.105 +ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] + SubspaceRotationAdjust: set factor to 0.0948 +ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] + SubspaceRotationAdjust: set factor to 0.0926 +ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] + SubspaceRotationAdjust: set factor to 0.163 +ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] + SubspaceRotationAdjust: set factor to 0.159 +ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] + SubspaceRotationAdjust: set factor to 0.145 +ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] + SubspaceRotationAdjust: set factor to 0.334 +ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] + SubspaceRotationAdjust: set factor to 0.308 +ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] + SubspaceRotationAdjust: set factor to 0.346 +ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] + SubspaceRotationAdjust: set factor to 0.351 +ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] + SubspaceRotationAdjust: set factor to 0.463 +ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] + SubspaceRotationAdjust: set factor to 0.284 +ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] + SubspaceRotationAdjust: set factor to 0.297 +ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] + SubspaceRotationAdjust: set factor to 0.253 +ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] + SubspaceRotationAdjust: set factor to 0.24 +ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] + SubspaceRotationAdjust: set factor to 0.219 +ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] + SubspaceRotationAdjust: set factor to 0.204 +ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.068e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 + +# Ionic positions in cartesian coordinates: +ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 +ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 +ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 +ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 +ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 +ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 +ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 +ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 +ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 + +# Forces in Cartesian coordinates: +force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 +force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 +force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 +force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 +force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 +force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 +force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 +force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 +force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 +force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 +force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 +force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 +force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 +force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 +force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 +force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 +force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 +force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 +force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 +force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 +force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 +force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 +force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 +force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 +force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 +force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 +force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 +force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 +force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 +force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 +force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 +force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 +force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 +force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 +force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 +force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 +force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 +force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 +force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 +force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 +force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 + +# Energy components: + A_diel = -0.7320579393514058 + Eewald = 38794.1410491641290719 + EH = 39766.0375185524899280 + Eloc = -79629.2447557189589133 + Enl = -270.1594677016043988 + EvdW = -0.3334782106493844 + Exc = -796.7011054863980917 + Exc_core = 594.6257437730023412 + KE = 421.4606504893110923 + MuShift = -0.0074274603517292 +------------------------------------- + Etot = -1120.9133305383718380 + TS = 0.0014895137979732 +------------------------------------- + F = -1120.9148200521697163 + muN = -61.8522997709257680 +------------------------------------- + G = -1059.0625202812439056 + +IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 + +#--- Lowdin population analysis --- +# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 +# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 +# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.851 +# magnetic-moments N -0.004 + + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 +Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] +ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] + SubspaceRotationAdjust: set factor to 0.0882 +ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] + SubspaceRotationAdjust: set factor to 0.0986 +ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] + SubspaceRotationAdjust: set factor to 0.0935 +ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] + SubspaceRotationAdjust: set factor to 0.0697 +ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] + SubspaceRotationAdjust: set factor to 0.0679 +ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] + SubspaceRotationAdjust: set factor to 0.0808 +ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] + SubspaceRotationAdjust: set factor to 0.0691 +ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] + SubspaceRotationAdjust: set factor to 0.0807 +ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] + SubspaceRotationAdjust: set factor to 0.0732 +ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] + SubspaceRotationAdjust: set factor to 0.087 +ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] + SubspaceRotationAdjust: set factor to 0.0894 +ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] + SubspaceRotationAdjust: set factor to 0.106 +ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] + SubspaceRotationAdjust: set factor to 0.089 +ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] + SubspaceRotationAdjust: set factor to 0.11 +ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.058e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 + +# Ionic positions in cartesian coordinates: +ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 +ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 +ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 +ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 +ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 +ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 +ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 +ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 +ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 + +# Forces in Cartesian coordinates: +force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 +force C -0.000130693165026 0.000127341190726 0.000126405933288 1 +force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 +force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 +force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 +force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 +force C 0.000072840408546 0.000033277444893 0.000242279343374 1 +force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 +force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 +force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 +force C -0.000491147216625 0.000222379552207 0.000234470930230 1 +force C 0.000002243732279 0.000005204114622 0.000080387235671 1 +force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 +force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 +force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 +force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 +force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 +force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 +force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 +force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 +force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 +force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 +force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 +force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 +force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 +force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 +force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 +force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 +force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 +force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 +force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 +force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 +force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 +force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 +force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 +force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 +force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 +force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 +force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 +force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 +force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 + +# Energy components: + A_diel = -0.7286928900790074 + Eewald = 38795.9260681061714422 + EH = 39768.0231878057093127 + Eloc = -79633.0231477865454508 + Enl = -270.1594417408389290 + EvdW = -0.3334999611453632 + Exc = -796.7039564091730881 + Exc_core = 594.6257512163722367 + KE = 421.4674306582320469 + MuShift = -0.0074550707430036 +------------------------------------- + Etot = -1120.9137560720330384 + TS = 0.0014752725980177 +------------------------------------- + F = -1120.9152313446311382 + muN = -61.8526800538985171 +------------------------------------- + G = -1059.0625512907326993 + +IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.849 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 +Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] +ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] + SubspaceRotationAdjust: set factor to 0.0777 +ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] + SubspaceRotationAdjust: set factor to 0.0535 +ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] + SubspaceRotationAdjust: set factor to 0.0603 +ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] + SubspaceRotationAdjust: set factor to 0.0575 +ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] + SubspaceRotationAdjust: set factor to 0.0627 +ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] + SubspaceRotationAdjust: set factor to 0.0812 +ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.171e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 + +# Ionic positions in cartesian coordinates: +ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 +ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 +ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 +ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 +ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 +ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 +ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 +ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 +ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 + +# Forces in Cartesian coordinates: +force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 +force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 +force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 +force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 +force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 +force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 +force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 +force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 +force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 +force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 +force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 +force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 +force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 +force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 +force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 +force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 +force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 +force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 +force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 +force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 +force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 +force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 +force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 +force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 +force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 +force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 +force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 +force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 +force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 +force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 +force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 +force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 +force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 +force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 +force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 +force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 +force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 +force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 +force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 +force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 +force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 + +# Energy components: + A_diel = -0.7273669922087918 + Eewald = 38796.5298414231001516 + EH = 39768.5403526348891319 + Eloc = -79634.1450405560608488 + Enl = -270.1596273416523672 + EvdW = -0.3335161594042274 + Exc = -796.7037877430670960 + Exc_core = 594.6257629160249962 + KE = 421.4670822609709830 + MuShift = -0.0074532100896885 +------------------------------------- + Etot = -1120.9137527674886314 + TS = 0.0014711591013757 +------------------------------------- + F = -1120.9152239265899880 + muN = -61.8526544267798428 +------------------------------------- + G = -1059.0625694998102517 + +IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 +# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 +Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] +ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] + SubspaceRotationAdjust: set factor to 0.0435 +ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] + SubspaceRotationAdjust: set factor to 0.0802 +ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] + SubspaceRotationAdjust: set factor to 0.069 +ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] + SubspaceRotationAdjust: set factor to 0.048 +ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] + SubspaceRotationAdjust: set factor to 0.0907 +ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] + SubspaceRotationAdjust: set factor to 0.0776 +ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 +ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.125e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 + +# Ionic positions in cartesian coordinates: +ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 +ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 +ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 +ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 +ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 +ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 +ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 +ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 +ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 + +# Forces in Cartesian coordinates: +force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 +force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 +force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 +force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 +force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 +force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 +force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 +force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 +force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 +force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 +force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 +force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 +force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 +force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 +force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 +force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 +force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 +force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 +force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 +force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 +force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 +force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 +force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 +force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 +force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 +force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 +force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 +force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 +force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 +force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 +force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 +force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 +force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 +force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 +force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 +force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 +force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 +force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 +force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 +force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 +force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 + +# Energy components: + A_diel = -0.7278852361940140 + Eewald = 38799.9547770912613487 + EH = 39771.9116527662408771 + Eloc = -79640.9448731117008720 + Enl = -270.1609106229860231 + EvdW = -0.3335812705641850 + Exc = -796.7066589994444712 + Exc_core = 594.6257932052495789 + KE = 421.4754009793348359 + MuShift = -0.0074509218982978 +------------------------------------- + Etot = -1120.9137361206994683 + TS = 0.0014677993096100 +------------------------------------- + F = -1120.9152039200091622 + muN = -61.8526229111009940 +------------------------------------- + G = -1059.0625810089081824 + +IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 +# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 +Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] +ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] + SubspaceRotationAdjust: set factor to 0.0367 +ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] + SubspaceRotationAdjust: set factor to 0.0694 +ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] + SubspaceRotationAdjust: set factor to 0.0678 +ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] + SubspaceRotationAdjust: set factor to 0.0769 +ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] + SubspaceRotationAdjust: set factor to 0.0722 +ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.750e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 + +# Ionic positions in cartesian coordinates: +ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 +ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 +ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 +ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 +ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 +ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 +ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 +ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 +ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 + +# Forces in Cartesian coordinates: +force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 +force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 +force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 +force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 +force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 +force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 +force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 +force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 +force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 +force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 +force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 +force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 +force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 +force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 +force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 +force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 +force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 +force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 +force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 +force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 +force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 +force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 +force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 +force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 +force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 +force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 +force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 +force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 +force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 +force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 +force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 +force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 +force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 +force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 +force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 +force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 +force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 +force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 +force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 +force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 +force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 + +# Energy components: + A_diel = -0.7278150050546144 + Eewald = 38802.1446665253170067 + EH = 39774.2292264261268429 + Eloc = -79645.4548552065243712 + Enl = -270.1617597387623277 + EvdW = -0.3336183495272870 + Exc = -796.7087024018451302 + Exc_core = 594.6258041871979003 + KE = 421.4806014929992557 + MuShift = -0.0074630668416212 +------------------------------------- + Etot = -1120.9139151369222418 + TS = 0.0014645869285871 +------------------------------------- + F = -1120.9153797238507195 + muN = -61.8527901856283577 +------------------------------------- + G = -1059.0625895382222552 + +IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 +# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 +Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] +ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] + SubspaceRotationAdjust: set factor to 0.0486 +ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] + SubspaceRotationAdjust: set factor to 0.0552 +ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] + SubspaceRotationAdjust: set factor to 0.0599 +ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.921e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 + +# Ionic positions in cartesian coordinates: +ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 +ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 +ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 +ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 +ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 +ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 +ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 +ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 +ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 + +# Forces in Cartesian coordinates: +force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 +force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 +force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 +force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 +force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 +force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 +force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 +force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 +force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 +force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 +force C -0.000086146806251 0.000083844841309 0.000042051860206 1 +force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 +force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 +force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 +force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 +force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 +force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 +force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 +force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 +force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 +force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 +force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 +force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 +force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 +force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 +force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 +force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 +force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 +force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 +force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 +force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 +force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 +force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 +force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 +force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 +force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 +force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 +force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 +force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 +force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 +force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 + +# Energy components: + A_diel = -0.7269950599345385 + Eewald = 38803.1912795634780196 + EH = 39775.3166089357473538 + Eloc = -79647.5920994735934073 + Enl = -270.1618154209642739 + EvdW = -0.3336358293145684 + Exc = -796.7101488293942566 + Exc_core = 594.6258099922279143 + KE = 421.4844651353773770 + MuShift = -0.0074686521623701 +------------------------------------- + Etot = -1120.9139996385417817 + TS = 0.0014609776617570 +------------------------------------- + F = -1120.9154606162035179 + muN = -61.8528671132733550 +------------------------------------- + G = -1059.0625935029302127 + +IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 +# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Dumping 'fillings' ... done +Dumping 'wfns' ... done +Dumping 'fluidState' ... done +Dumping 'ionpos' ... done +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'eigenvals' ... done +Dumping 'bandProjections' ... done +Dumping 'eigStats' ... + eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) + mu : -0.190000 + LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) + HOMO-LUMO gap: +0.001225 + Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'kPts' ... done +End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) +Done! + +PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total +PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total +PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total +PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total +PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total +PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total +PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total +PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total +PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total +PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total +PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total +PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total +PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total +PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total +PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total +PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total +PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total +PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total +PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total +PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total +PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total +PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total +PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total + +MEMUSAGE: ColumnBundle 5.784960 GB +MEMUSAGE: complexScalarFieldTilde 0.014954 GB +MEMUSAGE: IndexArrays 0.030359 GB +MEMUSAGE: matrix 0.171459 GB +MEMUSAGE: misc 0.008798 GB +MEMUSAGE: RealKernel 0.003762 GB +MEMUSAGE: ScalarField 0.381317 GB +MEMUSAGE: ScalarFieldTilde 0.270287 GB +MEMUSAGE: Total 6.116683 GB diff --git a/tests/files/io/jdftx/test_jdftx_out_files/example_latmin.out b/tests/files/io/jdftx/test_jdftx_out_files/example_latmin.out new file mode 100644 index 00000000000..6bb76b0bb05 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/example_latmin.out @@ -0,0 +1,6576 @@ + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:32:22 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.41 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.87 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 26.45 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 29.01 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 32.33 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.88 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 37.44 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.99 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.55 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.91 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.53 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.69 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.85 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.74 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 138.05 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.21 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.37 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.54 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.70 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.86 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.79 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.03 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.22 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.95 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 177.14 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 180.30 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.46 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.65 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.55 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.80 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.96 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 206.12 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.28 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.47 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.63 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.79 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.98 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.89 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.17 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.34 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.53 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.70 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.85 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.02 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.19 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.38 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.26 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.43 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.61 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.77 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 282.93 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.10 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.26 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.16 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.42 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.64 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 309.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 316.72 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:37:40 2024 (Duration: 0-0:05:18.31) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000123 s, 290 calls, 0.101758 s total +PROFILER: augmentDensityGridGrad 0.017936 +/- 0.043479 s, 170 calls, 3.049134 s total +PROFILER: augmentDensitySpherical 0.000360 +/- 0.000153 s, 48720 calls, 17.545510 s total +PROFILER: augmentDensitySphericalGrad 0.000402 +/- 0.000165 s, 35370 calls, 14.232360 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000175 s, 104340 calls, 24.299823 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.873528 s total +PROFILER: ColumnBundle::randomize 0.000245 +/- 0.000006 s, 168 calls, 0.041129 s total +PROFILER: diagouterI 0.001113 +/- 0.000215 s, 24864 calls, 27.668624 s total +PROFILER: EdensityAndVscloc 0.001043 +/- 0.000010 s, 146 calls, 0.152239 s total +PROFILER: EnlAndGrad 0.000673 +/- 0.000109 s, 52506 calls, 35.348793 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002969 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000100 s, 187 calls, 0.011060 s total +PROFILER: ExCorrTotal 0.000754 +/- 0.000388 s, 187 calls, 0.141084 s total +PROFILER: Idag_DiagV_I 0.002102 +/- 0.000494 s, 16341 calls, 34.356347 s total +PROFILER: inv(matrix) 0.000222 +/- 0.000068 s, 22512 calls, 4.993595 s total +PROFILER: matrix::diagonalize 0.001034 +/- 0.000720 s, 40533 calls, 41.908789 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 368034 calls, 3.171425 s total +PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000605 s, 24909 calls, 5.083698 s total +PROFILER: RadialFunctionR::transform 0.001742 +/- 0.000345 s, 98 calls, 0.170707 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202790 +/- 0.012462 s, 25 calls, 5.069748 s total +PROFILER: WavefunctionDrag 0.561112 +/- 0.110878 s, 8 calls, 4.488899 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.650482 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000112 s, 191040 calls, 5.342118 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:37:49 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.35 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.71 + FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.25 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. + FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.53 + FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.11 + FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.33 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.42 + FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.59 + FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] + SubspaceRotationAdjust: set factor to 0.841 +ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.75 + FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.93 + FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.633 +ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.08 + FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.472 +ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.24 + FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.44 + FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.301 +ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.59 + FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.245 +ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.75 + FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.277 +ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.90 + FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.228 +ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.08 + FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 + FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.41 + FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.56 + FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.72 + FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.87 + FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.211 +ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.03 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.253e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] +[ -6.41098e-09 1.45825e-06 2.00374e-09 ] +[ -6.69102e-10 2.00374e-09 3.8511e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 +force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 +force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 +force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 +force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 +force B 0.000000085971737 0.000013472465021 0.000001056423195 1 +force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 +force B -0.000000562072825 0.000022763855358 0.000000476620699 1 + +# Energy components: + Eewald = -214.7218133465404719 + EH = 28.5719821363679074 + Eloc = -40.0422788731164871 + Enl = -69.0116155939734028 + EvdW = -0.1193983763632689 + Exc = -90.7880445741663777 + Exc_core = 50.3731920966065800 + KE = 89.2072859955260355 +------------------------------------- + Etot = -246.5306905356595166 + TS = 0.0003221440811065 +------------------------------------- + F = -246.5310126797406269 + +LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.61 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.486 +ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.88 + FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.532 +ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.03 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.112e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.21172e-05 5.30343e-05 ] +[ 1.03334e-05 16.379 0.00198388 ] +[ 4.00347e-05 -0.00554626 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.68814e-05 5.3998e-08 5.63567e-09 ] +[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] +[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] +[ -1.85786e-09 1.30737e-06 3.7845e-09 ] +[ 1.10722e-09 3.7845e-09 3.82102e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 +ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 +ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 +ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 +ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 +ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 +ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 +ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 +force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 +force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 +force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 +force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 +force B 0.000000058602828 0.000019442425998 0.000000706656121 1 +force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 +force B -0.000000121099534 0.000032494751250 0.000000606366784 1 + +# Energy components: + Eewald = -214.7216796649045989 + EH = 28.5720158669753523 + Eloc = -40.0424218163100107 + Enl = -69.0116594598001143 + EvdW = -0.1193983747438246 + Exc = -90.7880363943404518 + Exc_core = 50.3731920992418409 + KE = 89.2072972204708208 +------------------------------------- + Etot = -246.5306905234109536 + TS = 0.0003222189692792 +------------------------------------- + F = -246.5310127423802271 + +LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.11 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.436 +ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.34 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. + FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.55 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.151e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.468 +ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.16 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. + FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.366 +ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.698e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17767 -9.10283e-05 5.2906e-05 ] +[ 1.07453e-05 16.3784 0.00198326 ] +[ 3.98974e-05 -0.00554772 5.9056 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] +[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] +[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.46256e-06 3.75276e-09 3.08618e-10 ] +[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] +[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 +ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 +ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 +ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 +ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 +ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 +ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 +ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 +force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 +force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 +force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 +force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 +force B -0.000000035898865 0.000018679196684 0.000000548013621 1 +force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 +force B -0.000000053106982 0.000033415661423 0.000000404370216 1 + +# Energy components: + Eewald = -214.7214968475309149 + EH = 28.5721729765075310 + Eloc = -40.0427379266944783 + Enl = -69.0116664164920621 + EvdW = -0.1193987315299138 + Exc = -90.7880267291989611 + Exc_core = 50.3731921145666703 + KE = 89.2072712989468783 +------------------------------------- + Etot = -246.5306902614253204 + TS = 0.0003225696084568 +------------------------------------- + F = -246.5310128310337632 + +LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.19 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704400 + LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000400 + Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:40:30 2024 (Duration: 0-0:02:41.76) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048451 s total +PROFILER: augmentDensityGridGrad 0.014737 +/- 0.010700 s, 80 calls, 1.178961 s total +PROFILER: augmentDensitySpherical 0.000360 +/- 0.000152 s, 23184 calls, 8.335056 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000164 s, 17628 calls, 7.136331 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000094 s, 45672 calls, 10.657042 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.431694 s total +PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040772 s total +PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.234658 s total +PROFILER: EdensityAndVscloc 0.001044 +/- 0.000012 s, 70 calls, 0.073061 s total +PROFILER: EnlAndGrad 0.000670 +/- 0.000106 s, 23340 calls, 15.636454 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001427 s total +PROFILER: ExCorrFunctional 0.000067 +/- 0.000141 s, 91 calls, 0.006067 s total +PROFILER: ExCorrTotal 0.000751 +/- 0.000284 s, 91 calls, 0.068343 s total +PROFILER: Idag_DiagV_I 0.002094 +/- 0.000695 s, 8142 calls, 17.049887 s total +PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.060106 s total +PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.525059 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.532011 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000085 s, 10998 calls, 2.222153 s total +PROFILER: RadialFunctionR::transform 0.001810 +/- 0.000346 s, 98 calls, 0.177351 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201737 +/- 0.009977 s, 13 calls, 2.622583 s total +PROFILER: WavefunctionDrag 0.496997 +/- 0.128401 s, 4 calls, 1.987989 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.108487 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000030 s, 87480 calls, 2.547918 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:40:38 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.37 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 +ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 +ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 +ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 +ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 +ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098255 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723575982056161 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056493 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530538864675293 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.745e-02 cgtest: 1.239e-01 t[s]: 23.27 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714429864 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554292085818759 |grad|_K: 2.348e-05 alpha: 5.587e-01 linmin: 1.041e-02 cgtest: -5.097e-02 t[s]: 25.84 + FillingsUpdate: mu: +0.714404660 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554523979421390 |grad|_K: 1.075e-05 alpha: 1.044e-01 linmin: -1.289e-02 cgtest: 7.655e-02 t[s]: 28.41 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.131097e-01. + FillingsUpdate: mu: +0.714597344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554752727001414 |grad|_K: 4.197e-06 alpha: 4.865e-01 linmin: 6.704e-04 cgtest: -1.025e-01 t[s]: 31.77 + FillingsUpdate: mu: +0.714566302 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554774124061396 |grad|_K: 3.374e-06 alpha: 3.041e-01 linmin: -1.112e-05 cgtest: 4.990e-03 t[s]: 34.34 + FillingsUpdate: mu: +0.714551560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554779472727546 |grad|_K: 4.495e-07 alpha: 1.174e-01 linmin: -4.248e-04 cgtest: -2.616e-03 t[s]: 36.91 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.523259e-01. + FillingsUpdate: mu: +0.714547304 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554779804595057 |grad|_K: 3.806e-07 alpha: 4.105e-01 linmin: -3.217e-05 cgtest: -1.422e-04 t[s]: 40.21 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.58 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714547305 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477980459534 |grad|_K: 7.675e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707030083 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520331022670774 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.880e-05 t[s]: 45.71 + FillingsUpdate: mu: +0.705009447 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245088600646 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.203e-05 t[s]: 48.90 + FillingsUpdate: mu: +0.704875928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00074 ] + SubspaceRotationAdjust: set factor to 0.829 +ElecMinimize: Iter: 3 F: -246.530491820472321 |grad|_K: 9.091e-06 alpha: 4.939e-01 linmin: 2.913e-04 t[s]: 52.13 + FillingsUpdate: mu: +0.704564208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.47 +ElecMinimize: Iter: 4 F: -246.530683980007097 |grad|_K: 5.146e-06 alpha: 1.258e-01 linmin: -6.526e-04 t[s]: 55.33 + FillingsUpdate: mu: +0.704491596 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.63 +ElecMinimize: Iter: 5 F: -246.530864932490857 |grad|_K: 3.216e-06 alpha: 3.727e-01 linmin: 2.709e-04 t[s]: 58.52 + FillingsUpdate: mu: +0.704464932 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.469 +ElecMinimize: Iter: 6 F: -246.530928868243791 |grad|_K: 2.730e-06 alpha: 3.418e-01 linmin: 1.239e-04 t[s]: 61.74 + FillingsUpdate: mu: +0.704421336 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.358 +ElecMinimize: Iter: 7 F: -246.530969755348167 |grad|_K: 1.594e-06 alpha: 3.027e-01 linmin: 6.742e-05 t[s]: 64.94 + FillingsUpdate: mu: +0.704426644 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.296 +ElecMinimize: Iter: 8 F: -246.530990787806587 |grad|_K: 1.260e-06 alpha: 4.560e-01 linmin: 6.001e-05 t[s]: 68.17 + FillingsUpdate: mu: +0.704414355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 9 F: -246.531001755022118 |grad|_K: 7.915e-07 alpha: 3.808e-01 linmin: 2.026e-06 t[s]: 71.37 + FillingsUpdate: mu: +0.704411103 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 10 F: -246.531007432062211 |grad|_K: 5.545e-07 alpha: 4.991e-01 linmin: -1.254e-05 t[s]: 74.57 + FillingsUpdate: mu: +0.704406875 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.225 +ElecMinimize: Iter: 11 F: -246.531010009199093 |grad|_K: 3.957e-07 alpha: 4.615e-01 linmin: -9.874e-06 t[s]: 77.76 + FillingsUpdate: mu: +0.704403053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.251 +ElecMinimize: Iter: 12 F: -246.531011448848801 |grad|_K: 2.613e-07 alpha: 5.063e-01 linmin: -6.962e-06 t[s]: 80.99 + FillingsUpdate: mu: +0.704402584 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 13 F: -246.531012056297442 |grad|_K: 1.930e-07 alpha: 4.901e-01 linmin: -3.261e-06 t[s]: 84.18 + FillingsUpdate: mu: +0.704403911 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 14 F: -246.531012406255911 |grad|_K: 1.305e-07 alpha: 5.177e-01 linmin: -1.888e-06 t[s]: 87.38 + FillingsUpdate: mu: +0.704405528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.24 +ElecMinimize: Iter: 15 F: -246.531012567961284 |grad|_K: 9.529e-08 alpha: 5.231e-01 linmin: 5.254e-07 t[s]: 90.58 + FillingsUpdate: mu: +0.704406062 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.227 +ElecMinimize: Iter: 16 F: -246.531012645562186 |grad|_K: 6.060e-08 alpha: 4.707e-01 linmin: 1.647e-06 t[s]: 93.79 + FillingsUpdate: mu: +0.704405664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 17 F: -246.531012680985981 |grad|_K: 4.200e-08 alpha: 5.313e-01 linmin: -1.153e-06 t[s]: 97.02 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.252e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00965e-06 -5.05844e-09 -6.45052e-10 ] +[ -5.05844e-09 1.50167e-06 1.80343e-09 ] +[ -6.45052e-10 1.80343e-09 3.63613e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 +ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 +ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 +ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 +ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 +ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000266200831 -0.000024817090014 0.000000515254774 1 +force Ta 0.000000451474215 -0.000066045379781 -0.000000505965430 1 +force Ta 0.000000222106482 0.000023518671209 0.000000339537087 1 +force Ta -0.000000372689739 0.000067396532729 -0.000000535065230 1 +force B 0.000000000018685 -0.000016999113451 -0.000000725096304 1 +force B 0.000000000089181 0.000010363745084 0.000001024576714 1 +force B 0.000000563321028 -0.000013185109126 -0.000001044661817 1 +force B -0.000000574721566 0.000020250944631 0.000000467978667 1 + +# Energy components: + Eewald = -214.7218140470664878 + EH = 28.5719961571363683 + Eloc = -40.0422816065842255 + Enl = -69.0116182477997597 + EvdW = -0.1193984275041179 + Exc = -90.7880416330360873 + Exc_core = 50.3731920977531473 + KE = 89.2072752081214304 +------------------------------------- + Etot = -246.5306904989797090 + TS = 0.0003221820062828 +------------------------------------- + F = -246.5310126809859810 + +LatticeMinimize: Iter: 0 F: -246.531012680985981 |grad|_K: 2.083e-04 t[s]: 110.71 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704403222 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012672762159 |grad|_K: 1.163e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704403149 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.482 +ElecMinimize: Iter: 1 F: -246.531012741736447 |grad|_K: 1.781e-08 alpha: 2.807e-01 linmin: -6.151e-06 t[s]: 117.01 + FillingsUpdate: mu: +0.704403354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.536 +ElecMinimize: Iter: 2 F: -246.531012745196534 |grad|_K: 1.086e-08 alpha: 6.024e-01 linmin: 2.567e-05 t[s]: 120.19 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.344e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.23038e-05 5.30331e-05 ] +[ 1.02631e-05 16.379 0.00198389 ] +[ 4.00334e-05 -0.00554623 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.69267e-05 4.26059e-08 5.4331e-09 ] +[ 4.26059e-08 -1.26481e-05 -1.51898e-08 ] +[ 5.4331e-09 -1.51898e-08 -3.06262e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.72399e-06 -2.6207e-09 1.0734e-09 ] +[ -2.6207e-09 1.34129e-06 4.43056e-09 ] +[ 1.0734e-09 4.43056e-09 3.64521e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031841161909 2.387738899274964 1.475622017635725 1 +ion Ta 3.088663000016083 5.803834549963591 4.427287921454370 1 +ion Ta 3.088675958189042 10.577200783957696 1.472871742723397 1 +ion Ta -0.000072756617882 13.993178279100887 4.424496759725079 1 +ion B -0.000040687717953 7.225989521661499 1.473975708832981 1 +ion B 3.088736343741031 0.965509155624267 4.428933520451493 1 +ion B 3.088602504291469 15.415519883721172 1.471225290072223 1 +ion B 0.000000836467880 9.154932329043771 4.426142831221303 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000113443207 -0.000009385237180 0.000000417225496 1 +force Ta 0.000000244248323 0.000003074262908 -0.000000307807742 1 +force Ta 0.000000052374902 0.000006496251403 0.000000111543555 1 +force Ta -0.000000033971613 -0.000000437627811 -0.000000402487490 1 +force B -0.000000066538222 -0.000024392591877 -0.000000511955806 1 +force B 0.000000010742381 0.000018141959634 0.000000704717162 1 +force B 0.000000073439108 -0.000023997857963 -0.000000713370508 1 +force B -0.000000135415601 0.000030436183407 0.000000606166842 1 + +# Energy components: + Eewald = -214.7216898800857336 + EH = 28.5720246970213658 + Eloc = -40.0424125527360886 + Enl = -69.0116613015474059 + EvdW = -0.1193984352710888 + Exc = -90.7880343709147866 + Exc_core = 50.3731921006565670 + KE = 89.2072892570580933 +------------------------------------- + Etot = -246.5306904858190364 + TS = 0.0003222593774852 +------------------------------------- + F = -246.5310127451965343 + +LatticeMinimize: Iter: 1 F: -246.531012745196534 |grad|_K: 1.651e-04 alpha: 1.000e+00 linmin: -2.107e-01 t[s]: 127.19 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012784511631 |grad|_K: 4.716e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.432 +ElecMinimize: Iter: 1 F: -246.531012790520293 |grad|_K: 1.408e-08 alpha: 1.488e-01 linmin: -5.293e-06 t[s]: 133.48 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.463186e-01. + FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.572 +ElecMinimize: Iter: 2 F: -246.531012793969779 |grad|_K: 1.091e-08 alpha: 9.587e-01 linmin: -8.500e-06 t[s]: 137.73 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.121e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08714 gdotd/gdotd0: 0.995726 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399938 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012818123031 |grad|_K: 7.550e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399927 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.476 +ElecMinimize: Iter: 1 F: -246.531012833051875 |grad|_K: 1.360e-08 alpha: 1.442e-01 linmin: -4.768e-05 t[s]: 150.40 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.326935e-01. + FillingsUpdate: mu: +0.704400133 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.402 +ElecMinimize: Iter: 2 F: -246.531012836138160 |grad|_K: 1.374e-08 alpha: 9.189e-01 linmin: 1.458e-04 t[s]: 154.65 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.224e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.94959 (E-E0)/|gdotd0|: -2.02706 gdotd/gdotd0: 0.913613 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.141 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704397420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012833496277 |grad|_K: 1.278e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704397405 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.398 +ElecMinimize: Iter: 1 F: -246.531012885292057 |grad|_K: 1.912e-08 alpha: 1.746e-01 linmin: 3.225e-06 t[s]: 167.44 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.238811e-01. + FillingsUpdate: mu: +0.704397780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.794e-08 alpha: 8.634e-01 linmin: -3.022e-04 t[s]: 171.68 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.660e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.141 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +# Lattice vectors: +R = +[ 6.17788 -9.01146e-05 5.27979e-05 ] +[ 1.10908e-05 16.3779 0.00198263 ] +[ 3.9782e-05 -0.00554927 5.90556 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 9.81966e-05 1.7671e-07 -3.51661e-08 ] +[ 1.76707e-07 -7.55464e-05 -2.06309e-07 ] +[ -3.51674e-08 -2.06308e-07 -1.99222e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.24268e-06 -3.48519e-10 -8.31675e-11 ] +[ -3.48519e-10 8.84741e-07 2.56347e-09 ] +[ -8.31675e-11 2.56347e-09 3.82394e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031364274871 2.387527221568252 1.475599130603148 1 +ion Ta 3.088916060131611 5.803442677135045 4.427210324242592 1 +ion Ta 3.088928701965270 10.576581960054787 1.472845613791235 1 +ion Ta -0.000071485290487 13.992337340399775 4.424417290812241 1 +ion B -0.000040126649185 7.225405382758375 1.473946626269852 1 +ion B 3.088987341833553 0.965542772529612 4.428862706078708 1 +ion B 3.088856207135077 15.414425354213542 1.471193382993221 1 +ion B 0.000000844676210 9.154516445494776 4.426069796038099 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000055781179 0.000017760376729 0.000000361636596 1 +force Ta 0.000000026976392 -0.000062884510981 -0.000000247787136 1 +force Ta -0.000000059322709 0.000003977542731 0.000000270907676 1 +force Ta 0.000000061910033 0.000040276699043 -0.000000387216110 1 +force B 0.000000072390359 -0.000029798895842 -0.000000351223176 1 +force B -0.000000031387175 0.000031700277010 0.000000469458753 1 +force B 0.000000044083306 -0.000031116243454 -0.000000483179074 1 +force B -0.000000011657485 0.000029786323842 0.000000316939952 1 + +# Energy components: + Eewald = -214.7214053684233193 + EH = 28.5722945818389888 + Eloc = -40.0429311051848984 + Enl = -69.0116809815140186 + EvdW = -0.1193990991094699 + Exc = -90.7880224653361978 + Exc_core = 50.3731921286497411 + KE = 89.2072622415116001 +------------------------------------- + Etot = -246.5306900675675479 + TS = 0.0003228234624111 +------------------------------------- + F = -246.5310128910299454 + +LatticeMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.487e-04 alpha: 3.374e+00 linmin: -4.156e-01 t[s]: 178.61 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704398 + LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949514 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000424 + Optical gap : +0.011971 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:43:38 2024 (Duration: 0-0:03:00.19) +Done! + +PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 150 calls, 0.052855 s total +PROFILER: augmentDensityGridGrad 0.014518 +/- 0.011018 s, 88 calls, 1.277555 s total +PROFILER: augmentDensitySpherical 0.000366 +/- 0.000154 s, 25200 calls, 9.213986 s total +PROFILER: augmentDensitySphericalGrad 0.000411 +/- 0.000165 s, 19624 calls, 8.057467 s total +PROFILER: augmentOverlap 0.000234 +/- 0.000094 s, 51344 calls, 12.038524 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31048 calls, 0.476831 s total +PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040764 s total +PROFILER: diagouterI 0.001183 +/- 0.000273 s, 13104 calls, 15.504073 s total +PROFILER: EdensityAndVscloc 0.001058 +/- 0.000012 s, 76 calls, 0.080390 s total +PROFILER: EnlAndGrad 0.000678 +/- 0.000111 s, 26344 calls, 17.851518 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 553 calls, 0.001591 s total +PROFILER: ExCorrFunctional 0.000064 +/- 0.000130 s, 102 calls, 0.006567 s total +PROFILER: ExCorrTotal 0.000753 +/- 0.000280 s, 102 calls, 0.076822 s total +PROFILER: Idag_DiagV_I 0.002106 +/- 0.000676 s, 8972 calls, 18.897621 s total +PROFILER: inv(matrix) 0.000225 +/- 0.000040 s, 10416 calls, 2.343441 s total +PROFILER: matrix::diagonalize 0.001098 +/- 0.000315 s, 21236 calls, 23.311408 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 196554 calls, 1.724202 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000082 s, 12332 calls, 2.487781 s total +PROFILER: RadialFunctionR::transform 0.001829 +/- 0.000308 s, 98 calls, 0.179215 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202436 +/- 0.010488 s, 16 calls, 3.238969 s total +PROFILER: WavefunctionDrag 0.468320 +/- 0.131446 s, 5 calls, 2.341601 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 122475 calls, 2.361709 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000028 s, 99832 calls, 2.893737 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:43:47 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.45 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.26 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.85 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.41 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.72 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.29 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.85 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.45 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.02 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.38 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.47 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.65 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.83 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.00 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.21 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.39 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.56 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.74 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.92 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.12 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.30 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.47 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 85.66 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.84 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.02 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.19 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.92 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.24 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.43 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.54 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 137.85 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.04 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.22 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.44 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.63 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.81 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.76 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.11 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.30 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.49 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 176.71 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 179.90 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.09 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.27 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.21 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.49 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.70 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 205.89 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.11 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.29 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.48 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.66 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.85 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.77 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.06 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.25 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.47 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.66 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.87 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.06 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.25 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.43 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.38 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.56 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.74 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.94 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 283.13 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.31 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.50 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.43 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.74 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.99 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 310.18 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 317.12 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:49:06 2024 (Duration: 0-0:05:18.70) +Done! + +PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 290 calls, 0.102146 s total +PROFILER: augmentDensityGridGrad 0.013958 +/- 0.009362 s, 170 calls, 2.372822 s total +PROFILER: augmentDensitySpherical 0.000362 +/- 0.000152 s, 48720 calls, 17.646429 s total +PROFILER: augmentDensitySphericalGrad 0.000409 +/- 0.000163 s, 35370 calls, 14.456944 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000089 s, 104340 calls, 24.349186 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.881653 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000006 s, 168 calls, 0.041020 s total +PROFILER: diagouterI 0.001120 +/- 0.000216 s, 24864 calls, 27.857211 s total +PROFILER: EdensityAndVscloc 0.001054 +/- 0.000010 s, 146 calls, 0.153923 s total +PROFILER: EnlAndGrad 0.000672 +/- 0.000110 s, 52506 calls, 35.268476 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002936 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000095 s, 187 calls, 0.011014 s total +PROFILER: ExCorrTotal 0.000748 +/- 0.000233 s, 187 calls, 0.139886 s total +PROFILER: Idag_DiagV_I 0.002117 +/- 0.000496 s, 16341 calls, 34.593797 s total +PROFILER: inv(matrix) 0.000221 +/- 0.000034 s, 22512 calls, 4.973688 s total +PROFILER: matrix::diagonalize 0.001040 +/- 0.000284 s, 40533 calls, 42.137274 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.152777 s total +PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000061 s, 24909 calls, 4.979535 s total +PROFILER: RadialFunctionR::transform 0.001717 +/- 0.000331 s, 98 calls, 0.168281 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202114 +/- 0.009671 s, 25 calls, 5.052855 s total +PROFILER: WavefunctionDrag 0.563767 +/- 0.111635 s, 8 calls, 4.510134 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.645748 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.315541 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:49:15 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.37 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.73 + FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.31 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. + FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.58 + FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.16 + FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.70 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.33 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.40 + FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.56 + FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] + SubspaceRotationAdjust: set factor to 0.841 +ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.72 + FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.88 + FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.633 +ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.07 + FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.472 +ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.22 + FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.41 + FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.301 +ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.57 + FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.245 +ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.73 + FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.277 +ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.89 + FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.228 +ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.04 + FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 + FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.39 + FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.55 + FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.71 + FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.86 + FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.211 +ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.05 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.253e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] +[ -6.41098e-09 1.45825e-06 2.00374e-09 ] +[ -6.69102e-10 2.00374e-09 3.8511e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 +force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 +force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 +force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 +force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 +force B 0.000000085971737 0.000013472465021 0.000001056423195 1 +force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 +force B -0.000000562072825 0.000022763855358 0.000000476620699 1 + +# Energy components: + Eewald = -214.7218133465404719 + EH = 28.5719821363679074 + Eloc = -40.0422788731164871 + Enl = -69.0116155939734028 + EvdW = -0.1193983763632689 + Exc = -90.7880445741663777 + Exc_core = 50.3731920966065800 + KE = 89.2072859955260355 +------------------------------------- + Etot = -246.5306905356595166 + TS = 0.0003221440811065 +------------------------------------- + F = -246.5310126797406269 + +LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.63 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.486 +ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.89 + FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.532 +ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.09 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.112e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.21172e-05 5.30343e-05 ] +[ 1.03334e-05 16.379 0.00198388 ] +[ 4.00347e-05 -0.00554626 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.68814e-05 5.3998e-08 5.63567e-09 ] +[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] +[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] +[ -1.85786e-09 1.30737e-06 3.7845e-09 ] +[ 1.10722e-09 3.7845e-09 3.82102e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 +ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 +ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 +ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 +ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 +ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 +ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 +ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 +force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 +force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 +force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 +force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 +force B 0.000000058602828 0.000019442425998 0.000000706656121 1 +force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 +force B -0.000000121099534 0.000032494751250 0.000000606366784 1 + +# Energy components: + Eewald = -214.7216796649045989 + EH = 28.5720158669753523 + Eloc = -40.0424218163100107 + Enl = -69.0116594598001143 + EvdW = -0.1193983747438246 + Exc = -90.7880363943404518 + Exc_core = 50.3731920992418409 + KE = 89.2072972204708208 +------------------------------------- + Etot = -246.5306905234109536 + TS = 0.0003222189692792 +------------------------------------- + F = -246.5310127423802271 + +LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.15 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.436 +ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.38 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. + FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.60 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.151e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.468 +ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.25 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. + FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.366 +ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.49 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.698e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17767 -9.10283e-05 5.2906e-05 ] +[ 1.07453e-05 16.3784 0.00198326 ] +[ 3.98974e-05 -0.00554772 5.9056 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] +[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] +[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.46256e-06 3.75276e-09 3.08618e-10 ] +[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] +[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 +ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 +ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 +ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 +ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 +ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 +ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 +ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 +force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 +force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 +force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 +force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 +force B -0.000000035898865 0.000018679196684 0.000000548013621 1 +force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 +force B -0.000000053106982 0.000033415661423 0.000000404370216 1 + +# Energy components: + Eewald = -214.7214968475309149 + EH = 28.5721729765075310 + Eloc = -40.0427379266944783 + Enl = -69.0116664164920621 + EvdW = -0.1193987315299138 + Exc = -90.7880267291989611 + Exc_core = 50.3731921145666703 + KE = 89.2072712989468783 +------------------------------------- + Etot = -246.5306902614253204 + TS = 0.0003225696084568 +------------------------------------- + F = -246.5310128310337632 + +LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.36 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704400 + LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000400 + Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:51:57 2024 (Duration: 0-0:02:41.92) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048482 s total +PROFILER: augmentDensityGridGrad 0.016088 +/- 0.012223 s, 80 calls, 1.287023 s total +PROFILER: augmentDensitySpherical 0.000361 +/- 0.000152 s, 23184 calls, 8.375199 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 17628 calls, 7.138220 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000093 s, 45672 calls, 10.643846 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.429417 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000007 s, 168 calls, 0.041034 s total +PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.238955 s total +PROFILER: EdensityAndVscloc 0.001042 +/- 0.000012 s, 70 calls, 0.072959 s total +PROFILER: EnlAndGrad 0.000670 +/- 0.000105 s, 23340 calls, 15.636018 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001409 s total +PROFILER: ExCorrFunctional 0.000066 +/- 0.000136 s, 91 calls, 0.006007 s total +PROFILER: ExCorrTotal 0.000749 +/- 0.000276 s, 91 calls, 0.068138 s total +PROFILER: Idag_DiagV_I 0.002093 +/- 0.000695 s, 8142 calls, 17.044961 s total +PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.064009 s total +PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.517025 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.529581 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000089 s, 10998 calls, 2.223354 s total +PROFILER: RadialFunctionR::transform 0.001722 +/- 0.000315 s, 98 calls, 0.168747 s total +PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201523 +/- 0.010616 s, 13 calls, 2.619805 s total +PROFILER: WavefunctionDrag 0.496761 +/- 0.127840 s, 4 calls, 1.987045 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.099216 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000029 s, 87480 calls, 2.542771 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:52:05 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.49 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 +ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 +ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 +ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 +ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 +ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 +ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 +ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687097928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723632437610206 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056710 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530547506662970 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.746e-02 cgtest: 1.239e-01 t[s]: 23.47 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714424144 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554312693921077 |grad|_K: 2.267e-05 alpha: 5.590e-01 linmin: 1.079e-02 cgtest: -5.275e-02 t[s]: 26.06 + FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554533087833761 |grad|_K: 1.084e-05 alpha: 1.065e-01 linmin: -1.153e-02 cgtest: 7.171e-02 t[s]: 28.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.195152e-01. + FillingsUpdate: mu: +0.714598590 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554760820272463 |grad|_K: 4.200e-06 alpha: 4.768e-01 linmin: 6.852e-04 cgtest: -1.064e-01 t[s]: 32.00 + FillingsUpdate: mu: +0.714567528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554782245672300 |grad|_K: 3.363e-06 alpha: 3.040e-01 linmin: -7.524e-06 cgtest: 4.993e-03 t[s]: 34.59 + FillingsUpdate: mu: +0.714552751 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554787566505638 |grad|_K: 4.557e-07 alpha: 1.176e-01 linmin: -3.901e-04 cgtest: -2.524e-03 t[s]: 37.19 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.528028e-01. + FillingsUpdate: mu: +0.714548071 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554787899955670 |grad|_K: 3.855e-07 alpha: 4.013e-01 linmin: -2.449e-05 cgtest: -1.721e-04 t[s]: 40.54 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.91 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714548072 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455478789995482 |grad|_K: 7.675e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707030557 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520331184589907 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 46.07 + FillingsUpdate: mu: +0.705009888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245048234685 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.211e-05 t[s]: 49.27 + FillingsUpdate: mu: +0.704877924 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00209 Tot: -0.00074 ] + SubspaceRotationAdjust: set factor to 0.822 +ElecMinimize: Iter: 3 F: -246.530489506216270 |grad|_K: 9.165e-06 alpha: 4.928e-01 linmin: 2.937e-04 t[s]: 52.47 + FillingsUpdate: mu: +0.704563350 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.465 +ElecMinimize: Iter: 4 F: -246.530683346127034 |grad|_K: 5.134e-06 alpha: 1.248e-01 linmin: -6.429e-04 t[s]: 55.68 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.745262e-01. + FillingsUpdate: mu: +0.704492853 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00117 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.63 +ElecMinimize: Iter: 5 F: -246.530864577569986 |grad|_K: 3.220e-06 alpha: 3.742e-01 linmin: 1.093e-04 t[s]: 59.98 + FillingsUpdate: mu: +0.704464153 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00029 ] + SubspaceRotationAdjust: set factor to 0.469 +ElecMinimize: Iter: 6 F: -246.530928634164184 |grad|_K: 2.732e-06 alpha: 3.407e-01 linmin: 1.231e-04 t[s]: 63.19 + FillingsUpdate: mu: +0.704421916 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00017 ] + SubspaceRotationAdjust: set factor to 0.357 +ElecMinimize: Iter: 7 F: -246.530969619219661 |grad|_K: 1.601e-06 alpha: 3.029e-01 linmin: 6.905e-05 t[s]: 66.39 + FillingsUpdate: mu: +0.704427264 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.292 +ElecMinimize: Iter: 8 F: -246.530990634648958 |grad|_K: 1.261e-06 alpha: 4.518e-01 linmin: 6.340e-05 t[s]: 69.60 + FillingsUpdate: mu: +0.704414574 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 9 F: -246.531001741581946 |grad|_K: 7.920e-07 alpha: 3.848e-01 linmin: 3.445e-06 t[s]: 72.80 + FillingsUpdate: mu: +0.704411515 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 10 F: -246.531007403295888 |grad|_K: 5.569e-07 alpha: 4.972e-01 linmin: -1.225e-05 t[s]: 76.01 + FillingsUpdate: mu: +0.704407181 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 11 F: -246.531009995664135 |grad|_K: 3.956e-07 alpha: 4.603e-01 linmin: -9.671e-06 t[s]: 79.21 + FillingsUpdate: mu: +0.704403389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531011439375362 |grad|_K: 2.634e-07 alpha: 5.081e-01 linmin: -6.581e-06 t[s]: 82.41 + FillingsUpdate: mu: +0.704402895 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.241 +ElecMinimize: Iter: 13 F: -246.531012050495377 |grad|_K: 1.933e-07 alpha: 4.850e-01 linmin: -3.300e-06 t[s]: 85.61 + FillingsUpdate: mu: +0.704404213 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 14 F: -246.531012404655257 |grad|_K: 1.313e-07 alpha: 5.218e-01 linmin: -1.406e-06 t[s]: 88.82 + FillingsUpdate: mu: +0.704405828 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.241 +ElecMinimize: Iter: 15 F: -246.531012567148110 |grad|_K: 9.612e-08 alpha: 5.191e-01 linmin: 1.342e-06 t[s]: 92.03 + FillingsUpdate: mu: +0.704406384 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.226 +ElecMinimize: Iter: 16 F: -246.531012646342674 |grad|_K: 6.098e-08 alpha: 4.721e-01 linmin: 6.421e-07 t[s]: 95.28 + FillingsUpdate: mu: +0.704405990 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.216 +ElecMinimize: Iter: 17 F: -246.531012682132484 |grad|_K: 4.254e-08 alpha: 5.302e-01 linmin: -2.274e-06 t[s]: 98.48 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.249e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.01665e-06 -3.95354e-09 -6.25166e-10 ] +[ -3.95354e-09 1.54487e-06 1.20787e-09 ] +[ -6.25166e-10 1.20787e-09 3.41483e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 +ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 +ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 +ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 +ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 +ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 +ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 +ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000260976596 -0.000026244395488 0.000000586364443 1 +force Ta 0.000000339127192 -0.000060940369083 -0.000000482275233 1 +force Ta 0.000000174448755 0.000023961791867 0.000000406495543 1 +force Ta -0.000000229401891 0.000063202087741 -0.000000589386258 1 +force B 0.000000082017501 -0.000014197985769 -0.000000709088014 1 +force B 0.000000006356690 0.000007101282325 0.000000881417089 1 +force B 0.000000441507249 -0.000010130911779 -0.000000899774904 1 +force B -0.000000542136310 0.000017655728352 0.000000354083051 1 + +# Energy components: + Eewald = -214.7218150888479329 + EH = 28.5720094990194511 + Eloc = -40.0422840946638345 + Enl = -69.0116202633650175 + EvdW = -0.1193984755565007 + Exc = -90.7880388249910055 + Exc_core = 50.3731920987926003 + KE = 89.2072646863605172 +------------------------------------- + Etot = -246.5306904632517444 + TS = 0.0003222188807289 +------------------------------------- + F = -246.5310126821324843 + +LatticeMinimize: Iter: 0 F: -246.531012682132484 |grad|_K: 2.067e-04 t[s]: 112.27 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704403497 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012690129984 |grad|_K: 1.032e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704403476 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.479 +ElecMinimize: Iter: 1 F: -246.531012744569011 |grad|_K: 1.628e-08 alpha: 2.813e-01 linmin: -5.855e-06 t[s]: 118.59 + FillingsUpdate: mu: +0.704403690 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.559 +ElecMinimize: Iter: 2 F: -246.531012747562983 |grad|_K: 1.002e-08 alpha: 6.229e-01 linmin: 1.244e-05 t[s]: 121.81 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.159e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.24562e-05 5.30321e-05 ] +[ 1.02056e-05 16.379 0.00198391 ] +[ 4.00324e-05 -0.00554615 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.69857e-05 3.32996e-08 5.26561e-09 ] +[ 3.32996e-08 -1.3012e-05 -1.01735e-08 ] +[ 5.26561e-09 -1.01735e-08 -2.87622e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.73489e-06 -3.82604e-09 1.04119e-09 ] +[ -3.82604e-09 1.37517e-06 5.64985e-09 ] +[ 1.04119e-09 5.64985e-09 3.46144e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031825476244 2.387728620058286 1.475622374369510 1 +ion Ta 3.088664016478956 5.803848545628202 4.427288797578523 1 +ion Ta 3.088675995397911 10.577209365863533 1.472872135356922 1 +ion Ta -0.000072742742977 13.993154024280283 4.424497598916197 1 +ion B -0.000040671658601 7.225973710211079 1.473976034429042 1 +ion B 3.088736523834943 0.965524544563340 4.428935205759463 1 +ion B 3.088603422327062 15.415481316553453 1.471224784601097 1 +ion B 0.000000784670731 9.154959433520737 4.426144586871145 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000034084132 0.000002624804057 0.000000451753868 1 +force Ta 0.000000101946193 -0.000002303283974 -0.000000294882597 1 +force Ta 0.000000111479259 -0.000005863739077 0.000000146139477 1 +force Ta -0.000000041415530 0.000005324428325 -0.000000427781895 1 +force B -0.000000005029667 -0.000024004044344 -0.000000509874624 1 +force B 0.000000061557964 0.000017089166952 0.000000623707019 1 +force B -0.000000033729981 -0.000020960519329 -0.000000631598370 1 +force B -0.000000158771652 0.000027959007599 0.000000540790670 1 + +# Energy components: + Eewald = -214.7216988997853093 + EH = 28.5720336156608710 + Eloc = -40.0424045277521330 + Enl = -69.0116629502477252 + EvdW = -0.1193984904923919 + Exc = -90.7880322974790488 + Exc_core = 50.3731921019174749 + KE = 89.2072809991999378 +------------------------------------- + Etot = -246.5306904489783051 + TS = 0.0003222985846747 +------------------------------------- + F = -246.5310127475629827 + +LatticeMinimize: Iter: 1 F: -246.531012747562983 |grad|_K: 1.656e-04 alpha: 1.000e+00 linmin: -2.252e-01 t[s]: 128.82 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401947 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012792083999 |grad|_K: 2.489e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401951 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 1 F: -246.531012794331218 |grad|_K: 1.651e-08 alpha: 2.002e-01 linmin: -5.404e-06 t[s]: 135.18 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.006397e-01. + FillingsUpdate: mu: +0.704401955 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.535 +ElecMinimize: Iter: 2 F: -246.531012797934466 |grad|_K: 9.587e-09 alpha: 7.278e-01 linmin: 5.088e-06 t[s]: 139.44 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.401e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08983 gdotd/gdotd0: 0.999886 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400152 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012835780160 |grad|_K: 2.605e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704400202 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.383 +ElecMinimize: Iter: 1 F: -246.531012838200866 |grad|_K: 1.452e-08 alpha: 1.964e-01 linmin: -2.040e-05 t[s]: 152.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.890537e-01. + FillingsUpdate: mu: +0.704400413 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.453 +ElecMinimize: Iter: 2 F: -246.531012841657713 |grad|_K: 1.084e-08 alpha: 9.048e-01 linmin: 6.037e-06 t[s]: 156.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.255e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.95044 (E-E0)/|gdotd0|: -2.03582 gdotd/gdotd0: 0.926023 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704397395 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012872322890 |grad|_K: 8.451e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704397442 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.389 +ElecMinimize: Iter: 1 F: -246.531012894206924 |grad|_K: 2.099e-08 alpha: 1.688e-01 linmin: -1.044e-05 t[s]: 169.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.062802e-01. + FillingsUpdate: mu: +0.704397820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.375 +ElecMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 2.037e-08 alpha: 8.875e-01 linmin: 1.342e-04 t[s]: 173.37 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.014e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +# Lattice vectors: +R = +[ 6.17791 -8.93992e-05 5.27852e-05 ] +[ 1.13607e-05 16.3778 0.00198228 ] +[ 3.97683e-05 -0.00555021 5.90556 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 0.000102924 2.20413e-07 -3.73735e-08 ] +[ 2.20414e-07 -8.08652e-05 -2.63931e-07 ] +[ -3.73749e-08 -2.63929e-07 -1.97254e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.23986e-06 2.4158e-09 -8.17162e-11 ] +[ 2.4158e-09 8.59299e-07 -1.03916e-09 ] +[ -8.17162e-11 -1.03916e-09 3.95631e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031881607273 2.387564791492429 1.475599696401320 1 +ion Ta 3.088931069672728 5.803407027219295 4.427210880970680 1 +ion Ta 3.088944023239571 10.576475226479639 1.472845597974777 1 +ion Ta -0.000070669741856 13.992267727630754 4.424417028735678 1 +ion B -0.000039366803305 7.225349844020556 1.473946398637351 1 +ion B 3.089002275158787 0.965551660631455 4.428864062240806 1 +ion B 3.088871747199645 15.414320541588873 1.471192241038336 1 +ion B 0.000001166532825 9.154493005144673 4.426070807242795 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000152013852 0.000009751686173 0.000000324570323 1 +force Ta 0.000000132556454 -0.000071427916778 -0.000000227826257 1 +force Ta -0.000000164659110 0.000014810850728 0.000000243225937 1 +force Ta 0.000000154448453 0.000047526879340 -0.000000342113295 1 +force B 0.000000020431304 -0.000036626321060 -0.000000374272062 1 +force B -0.000000027740062 0.000037827991177 0.000000499947470 1 +force B 0.000000051231863 -0.000028328536672 -0.000000504373533 1 +force B 0.000000020718327 0.000029101593897 0.000000322650259 1 + +# Energy components: + Eewald = -214.7214222899662559 + EH = 28.5723069202201891 + Eloc = -40.0429216846552762 + Enl = -69.0116827639429999 + EvdW = -0.1193992083073895 + Exc = -90.7880219267241415 + Exc_core = 50.3731921321150651 + KE = 89.2072588085694207 +------------------------------------- + Etot = -246.5306900126914229 + TS = 0.0003228886105675 +------------------------------------- + F = -246.5310129013019775 + +LatticeMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 1.560e-04 alpha: 3.471e+00 linmin: -4.621e-01 t[s]: 180.30 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704398 + LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949513 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000423 + Optical gap : +0.011968 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:55:07 2024 (Duration: 0-0:03:01.89) +Done! + +PROFILER: augmentDensityGrid 0.000354 +/- 0.000124 s, 152 calls, 0.053834 s total +PROFILER: augmentDensityGridGrad 0.014279 +/- 0.010390 s, 88 calls, 1.256595 s total +PROFILER: augmentDensitySpherical 0.000363 +/- 0.000153 s, 25536 calls, 9.268771 s total +PROFILER: augmentDensitySphericalGrad 0.000410 +/- 0.000165 s, 19618 calls, 8.045416 s total +PROFILER: augmentOverlap 0.000236 +/- 0.000093 s, 51668 calls, 12.198027 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31210 calls, 0.481795 s total +PROFILER: ColumnBundle::randomize 0.000248 +/- 0.000010 s, 168 calls, 0.041736 s total +PROFILER: diagouterI 0.001198 +/- 0.000276 s, 13272 calls, 15.895369 s total +PROFILER: EdensityAndVscloc 0.001063 +/- 0.000012 s, 77 calls, 0.081824 s total +PROFILER: EnlAndGrad 0.000684 +/- 0.000113 s, 26674 calls, 18.258033 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 559 calls, 0.001609 s total +PROFILER: ExCorrFunctional 0.000064 +/- 0.000128 s, 103 calls, 0.006633 s total +PROFILER: ExCorrTotal 0.000757 +/- 0.000274 s, 103 calls, 0.077967 s total +PROFILER: Idag_DiagV_I 0.002125 +/- 0.000699 s, 8969 calls, 19.059671 s total +PROFILER: inv(matrix) 0.000225 +/- 0.000037 s, 10584 calls, 2.383986 s total +PROFILER: matrix::diagonalize 0.001095 +/- 0.000313 s, 21401 calls, 23.439968 s total +PROFILER: matrix::set 0.000009 +/- 0.000004 s, 197826 calls, 1.740061 s total +PROFILER: orthoMatrix(matrix) 0.000201 +/- 0.000084 s, 12497 calls, 2.516438 s total +PROFILER: RadialFunctionR::transform 0.001778 +/- 0.000324 s, 98 calls, 0.174273 s total +PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202500 +/- 0.010263 s, 16 calls, 3.240002 s total +PROFILER: WavefunctionDrag 0.469524 +/- 0.131629 s, 5 calls, 2.347621 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 123117 calls, 2.396420 s total +PROFILER: Y1^Y2 0.000030 +/- 0.000029 s, 100312 calls, 2.986860 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:55:15 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.44 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.07 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total +PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total +PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total +PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total +PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total +PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total +PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total +PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total +PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total +PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total +PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total +PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total +PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total +PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB diff --git a/tests/files/io/jdftx/test_jdftx_out_files/example_sp.out b/tests/files/io/jdftx/test_jdftx_out_files/example_sp.out new file mode 100644 index 00000000000..e71b76f1ef0 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/example_sp.out @@ -0,0 +1,711 @@ + +*************** JDFTx 1.7.0 (git hash 6a6550a) *************** + +Start date and time: Sun Jan 7 22:51:08 2024 +Executable /home/jacl0659/jdftx-gpu/jdftx/build/jdftx_gpu with command-line: -i in +Running on hosts (process indices): r103u13 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'Tesla V100-PCIE-16GB' +gpuInit: Found compatible cuda device 1 'Tesla V100-PCIE-16GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.73 +Run totals: 1 processes, 36 threads, 1 GPUs +Memory pool size: 12288 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check vector +coulomb-interaction Slab 001 +coulomb-truncation-embed 0.5 0.5 0.5 +coulomb-truncation-ion-margin 5 +davidson-band-ratio 1.1 +density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ + Complete \ + Total \ + OrthoOrbital Pt 1 s \ + OrthoOrbital Pt 1 p \ + OrthoOrbital Pt 1 d \ + OrthoOrbital Pt 2 s \ + OrthoOrbital Pt 2 p \ + OrthoOrbital Pt 2 d \ + OrthoOrbital Pt 3 s \ + OrthoOrbital Pt 3 p \ + OrthoOrbital Pt 3 d \ + OrthoOrbital Pt 4 s \ + OrthoOrbital Pt 4 p \ + OrthoOrbital Pt 4 d \ + OrthoOrbital Pt 5 s \ + OrthoOrbital Pt 5 p \ + OrthoOrbital Pt 5 d \ + OrthoOrbital Pt 6 s \ + OrthoOrbital Pt 6 p \ + OrthoOrbital Pt 6 d \ + OrthoOrbital Pt 7 s \ + OrthoOrbital Pt 7 p \ + OrthoOrbital Pt 7 d \ + OrthoOrbital Pt 8 s \ + OrthoOrbital Pt 8 p \ + OrthoOrbital Pt 8 d \ + OrthoOrbital Pt 9 s \ + OrthoOrbital Pt 9 p \ + OrthoOrbital Pt 9 d \ + OrthoOrbital Pt 10 s \ + OrthoOrbital Pt 10 p \ + OrthoOrbital Pt 10 d \ + OrthoOrbital Pt 11 s \ + OrthoOrbital Pt 11 p \ + OrthoOrbital Pt 11 d \ + OrthoOrbital Pt 12 s \ + OrthoOrbital Pt 12 p \ + OrthoOrbital Pt 12 d \ + OrthoOrbital Pt 13 s \ + OrthoOrbital Pt 13 p \ + OrthoOrbital Pt 13 d \ + OrthoOrbital Pt 14 s \ + OrthoOrbital Pt 14 p \ + OrthoOrbital Pt 14 d \ + OrthoOrbital Pt 15 s \ + OrthoOrbital Pt 15 p \ + OrthoOrbital Pt 15 d \ + OrthoOrbital Pt 16 s \ + OrthoOrbital Pt 16 p \ + OrthoOrbital Pt 16 d +dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors +dump Ionic State EigStats Ecomponents +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name jdft.$VAR +elec-cutoff 30 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-n-bands 174 +elec-smearing MP1 0.00367493 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 200 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 +ion-species SG15/$ID_ONCV_PBE-1.1.upf +ion-species SG15/$ID_ONCV_PBE-1.0.upf +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 6 1 +kpoint-reduce-inversion no +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 10.457499819964989 5.228749909982495 0.000000000000000 \ + 0.000000000000000 9.056460504160873 0.000000000000000 \ + 0.000000000000001 0.000000000000001 44.023042120134328 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.00367493 +pcm-variant GLSSA13 +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 +wavefunction lcao + + + +---------- Setting up symmetries ---------- + +Found 24 point-group symmetries of the bravais lattice +Found 48 space-group symmetries with basis +Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 10.4575 5.22875 0 ] +[ 0 9.05646 0 ] +[ 0 0 44.023 ] +unit cell volume = 4169.33 +G = +[ 0.600831 -0.34689 0 ] +[ 0 0.693779 0 ] +[ -1.36481e-17 -7.87973e-18 0.142725 ] +Minimum fftbox size, Smin = [ 52 52 220 ] +Chosen fftbox size, S = [ 54 54 224 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf': + 'Pt' pseudopotential, 'PBE' functional + Generated using ONCVPSP code by D. R. Hamann + Author: Martin Schlipf and Francois Gygi Date: 150915. + 18 valence electrons, 4 orbitals, 8 projectors, 1294 radial grid points, with lMax = 3 + Transforming local potential to a uniform radial grid of dG=0.02 with 1814 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 528 points. + 5S l: 0 occupation: 2.0 eigenvalue: -3.842613 + 5P l: 1 occupation: 6.0 eigenvalue: -2.153305 + 6S l: 0 occupation: 2.0 eigenvalue: -0.238950 + 5D l: 2 occupation: 8.0 eigenvalue: -0.295663 + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 528 points. + Core radius for overlap checks: 2.59 bohrs. + Reading pulay file /home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay ... using dE_dnG = -3.556141e-04 computed for Ecut = 30. + +Initialized 1 species with 16 total atoms. + +Folded 1 k-points by 6x6x1 to 36 k-points. + +---------- Setting up k-points, bands, fillings ---------- +Reduced to 7 k-points under symmetry. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 288.000000 nBands: 174 nStates: 7 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 32731.361 , ideal nbasis = 32722.185 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 6 0 ] +[ 0 0 1 ] +Supercell lattice vectors: +[ 62.745 31.3725 0 ] +[ 0 54.3388 0 ] +[ 6e-15 6e-15 44.023 ] + +---------- Setting up coulomb interaction ---------- +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 10.4575 5.22875 0 ] +[ 0 9.05646 0 ] +[ 0 0 88.0461 ] +unit cell volume = 8338.66 +G = +[ 0.600831 -0.34689 0 ] +[ 0 0.693779 0 ] +[ -6.82405e-18 -3.93986e-18 0.0713625 ] +Chosen fftbox size, S = [ 54 54 448 ] +Integer grid location selected as the embedding center: + Grid: [ 27 27 112 ] + Lattice: [ 0.5 0.5 0.5 ] + Cartesian: [ 7.84312 4.52823 22.0115 ] +Constructing Wigner-Seitz cell: 8 faces (6 quadrilaterals, 2 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.559276 bohrs. +Initialized slab truncation along lattice direction 001 + +---------- Setting up 2D ewald sum ---------- +Optimum gaussian width for ewald sums = 5.805582 bohr. +Real space sums over 289 unit cells with max indices [ 8 8 0 ] +Reciprocal space sums over 81 terms with max indices [ 4 4 0 ] + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Note: number of bands (174) exceeds available atomic orbitals (160) +Pt pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 10 ) + FillingsUpdate: mu: -0.792131185 nElectrons: 288.000000 +LCAOMinimize: Iter: 0 F: -1937.7109479329803889 |grad|_K: 1.325e-02 alpha: 1.000e+00 +LCAOMinimize: Step increased F by 9.247286e+00, reducing alpha to 2.915092e-02. + FillingsUpdate: mu: -0.675125274 nElectrons: 288.000000 +LCAOMinimize: Iter: 1 F: -1938.5166017809474397 |grad|_K: 6.738e-03 alpha: 2.915e-02 linmin: -1.357e-01 cgtest: 9.713e-01 t[s]: 12.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.420449352 nElectrons: 288.000000 +LCAOMinimize: Iter: 2 F: -1938.7893016002965396 |grad|_K: 3.957e-03 alpha: 6.325e-02 linmin: 4.149e-02 cgtest: -1.401e-01 t[s]: 13.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.897646e-01. + FillingsUpdate: mu: -0.151728869 nElectrons: 288.000000 +LCAOMinimize: Iter: 3 F: -1939.0833175555605976 |grad|_K: 3.359e-03 alpha: 2.440e-01 linmin: -8.229e-03 cgtest: 9.758e-01 t[s]: 15.67 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.278586271 nElectrons: 288.000000 +LCAOMinimize: Iter: 4 F: -1939.1396700303885154 |grad|_K: 8.048e-04 alpha: 4.222e-02 linmin: -1.171e-01 cgtest: 5.167e-01 t[s]: 17.16 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.266652e-01. + FillingsUpdate: mu: -0.278417399 nElectrons: 288.000000 +LCAOMinimize: Iter: 5 F: -1939.1575519906716636 |grad|_K: 1.575e-03 alpha: 2.878e-01 linmin: 9.043e-03 cgtest: -4.882e-02 t[s]: 19.17 + FillingsUpdate: mu: -0.218092247 nElectrons: 288.000000 +LCAOMinimize: Iter: 6 F: -1939.1745102727268204 |grad|_K: 9.510e-04 alpha: 8.734e-02 linmin: -3.596e-04 cgtest: 8.830e-01 t[s]: 20.67 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.194079166 nElectrons: 288.000000 +LCAOMinimize: Iter: 7 F: -1939.1782886178143599 |grad|_K: 1.731e-04 alpha: 4.064e-02 linmin: 1.905e-02 cgtest: -7.169e-02 t[s]: 22.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.219164e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.657491e-01. + FillingsUpdate: mu: -0.209515734 nElectrons: 288.000000 +LCAOMinimize: Iter: 8 F: -1939.1799634033013717 |grad|_K: 6.113e-05 alpha: 5.334e-01 linmin: -5.738e-03 cgtest: -1.402e-01 t[s]: 24.63 + FillingsUpdate: mu: -0.207393555 nElectrons: 288.000000 +LCAOMinimize: Iter: 9 F: -1939.1799873144989306 |grad|_K: 3.386e-05 alpha: 5.939e-02 linmin: 4.196e-03 cgtest: -1.363e-01 t[s]: 26.14 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.781716e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.345148e-01. + FillingsUpdate: mu: -0.207304570 nElectrons: 288.000000 +LCAOMinimize: Iter: 10 F: -1939.1800518620229923 |grad|_K: 1.780e-05 alpha: 5.480e-01 linmin: 2.073e-04 cgtest: 6.264e-01 t[s]: 28.66 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.207846930 nElectrons: 288.000000 +LCAOMinimize: Iter: 11 F: -1939.1800535450918233 |grad|_K: 7.538e-06 alpha: 4.955e-02 linmin: -4.901e-03 cgtest: 2.650e-02 t[s]: 30.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.486382e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.459146e-01. + FillingsUpdate: mu: -0.207215692 nElectrons: 288.000000 +LCAOMinimize: Iter: 12 F: -1939.1800563780366247 |grad|_K: 6.596e-07 alpha: 4.655e-01 linmin: 3.182e-03 cgtest: -2.515e-01 t[s]: 32.66 + FillingsUpdate: mu: -0.207248823 nElectrons: 288.000000 +LCAOMinimize: Iter: 13 F: -1939.1800563824849633 |grad|_K: 6.984e-07 alpha: 9.560e-02 linmin: 7.330e-06 cgtest: 6.518e-03 t[s]: 34.18 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.868080e-01. + FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 +LCAOMinimize: Iter: 14 F: -1939.1800564011196002 |grad|_K: 1.700e-07 alpha: 3.608e-01 linmin: 4.575e-05 cgtest: -1.041e-01 t[s]: 36.18 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + M Schlipf and F Gygi, Comput. Phys. Commun. 196, 36 (2015) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 36.37 + + +-------- Electronic minimization ----------- + FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 +ElecMinimize: Iter: 0 F: -1939.180056401115962 |grad|_K: 2.072e-04 alpha: 1.000e+00 + FillingsUpdate: mu: -0.152186728 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -1939.985678641078266 |grad|_K: 1.596e-04 alpha: 4.656e-01 linmin: -2.223e-05 t[s]: 39.36 + FillingsUpdate: mu: -0.250926305 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.637 +ElecMinimize: Iter: 2 F: -1940.177976041856937 |grad|_K: 2.489e-04 alpha: 1.840e-01 linmin: 9.352e-06 t[s]: 41.20 + FillingsUpdate: mu: -0.186854067 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.634 +ElecMinimize: Iter: 3 F: -1940.439926340323382 |grad|_K: 9.853e-05 alpha: 1.096e-01 linmin: 2.765e-05 t[s]: 43.07 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.289451e-01. + FillingsUpdate: mu: -0.144048316 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.635 +ElecMinimize: Iter: 4 F: -1940.574809136154499 |grad|_K: 8.506e-05 alpha: 3.507e-01 linmin: 1.450e-05 t[s]: 45.56 + FillingsUpdate: mu: -0.224218241 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.441 +ElecMinimize: Iter: 5 F: -1940.611162021077007 |grad|_K: 6.816e-05 alpha: 1.176e-01 linmin: -4.950e-04 t[s]: 47.45 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.527950e-01. + FillingsUpdate: mu: -0.214045568 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.617 +ElecMinimize: Iter: 6 F: -1940.679736884146678 |grad|_K: 5.112e-05 alpha: 3.496e-01 linmin: 3.207e-04 t[s]: 49.97 + FillingsUpdate: mu: -0.163955287 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 7 F: -1940.706486156234405 |grad|_K: 5.671e-05 alpha: 2.613e-01 linmin: 1.774e-04 t[s]: 51.85 + FillingsUpdate: mu: -0.212653857 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.412 +ElecMinimize: Iter: 8 F: -1940.723629254583557 |grad|_K: 3.080e-05 alpha: 1.272e-01 linmin: -3.939e-04 t[s]: 53.76 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.817161e-01. + FillingsUpdate: mu: -0.235144045 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 9 F: -1940.738425170768323 |grad|_K: 3.557e-05 alpha: 3.665e-01 linmin: 4.730e-04 t[s]: 56.31 + FillingsUpdate: mu: -0.214419287 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.403 +ElecMinimize: Iter: 10 F: -1940.744553612707932 |grad|_K: 2.336e-05 alpha: 1.249e-01 linmin: -2.711e-04 t[s]: 58.23 + FillingsUpdate: mu: -0.193335314 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.363 +ElecMinimize: Iter: 11 F: -1940.749088774768325 |grad|_K: 2.543e-05 alpha: 1.982e-01 linmin: 1.593e-04 t[s]: 60.12 + FillingsUpdate: mu: -0.205999099 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.542 +ElecMinimize: Iter: 12 F: -1940.752530219534719 |grad|_K: 1.766e-05 alpha: 1.370e-01 linmin: 1.360e-05 t[s]: 62.03 + FillingsUpdate: mu: -0.221795819 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.501 +ElecMinimize: Iter: 13 F: -1940.754295704401784 |grad|_K: 1.755e-05 alpha: 1.423e-01 linmin: 2.579e-05 t[s]: 63.93 + FillingsUpdate: mu: -0.217602871 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.712 +ElecMinimize: Iter: 14 F: -1940.756307734725169 |grad|_K: 1.322e-05 alpha: 1.648e-01 linmin: 7.846e-05 t[s]: 65.84 + FillingsUpdate: mu: -0.205267496 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 15 F: -1940.757265951476711 |grad|_K: 1.447e-05 alpha: 1.393e-01 linmin: 2.959e-05 t[s]: 67.76 + FillingsUpdate: mu: -0.208506458 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.957 +ElecMinimize: Iter: 16 F: -1940.758673092602749 |grad|_K: 1.033e-05 alpha: 1.704e-01 linmin: 1.496e-04 t[s]: 69.67 + FillingsUpdate: mu: -0.216281965 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.767 +ElecMinimize: Iter: 17 F: -1940.759269121736452 |grad|_K: 1.266e-05 alpha: 1.441e-01 linmin: 3.659e-05 t[s]: 71.60 + FillingsUpdate: mu: -0.209826671 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 18 F: -1940.759956196954590 |grad|_K: 7.960e-06 alpha: 1.066e-01 linmin: 2.813e-05 t[s]: 73.52 + FillingsUpdate: mu: -0.205089289 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.798 +ElecMinimize: Iter: 19 F: -1940.760393641901828 |grad|_K: 9.735e-06 alpha: 1.761e-01 linmin: 1.074e-04 t[s]: 75.45 + FillingsUpdate: mu: -0.210169731 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.01 +ElecMinimize: Iter: 20 F: -1940.760634929008802 |grad|_K: 6.600e-06 alpha: 6.403e-02 linmin: -5.946e-05 t[s]: 77.36 + FillingsUpdate: mu: -0.213068389 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.743 +ElecMinimize: Iter: 21 F: -1940.760950690903428 |grad|_K: 8.441e-06 alpha: 1.796e-01 linmin: 4.188e-05 t[s]: 79.29 + FillingsUpdate: mu: -0.208727546 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.951 +ElecMinimize: Iter: 22 F: -1940.761121980813869 |grad|_K: 5.654e-06 alpha: 6.017e-02 linmin: -2.779e-05 t[s]: 81.20 + FillingsUpdate: mu: -0.205712628 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 23 F: -1940.761318181214847 |grad|_K: 7.564e-06 alpha: 1.517e-01 linmin: -1.614e-05 t[s]: 83.12 + FillingsUpdate: mu: -0.209409420 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.89 +ElecMinimize: Iter: 24 F: -1940.761462537986972 |grad|_K: 4.451e-06 alpha: 6.298e-02 linmin: -1.453e-07 t[s]: 85.04 + FillingsUpdate: mu: -0.212489528 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.608 +ElecMinimize: Iter: 25 F: -1940.761575556878825 |grad|_K: 6.089e-06 alpha: 1.423e-01 linmin: -3.270e-05 t[s]: 86.96 + FillingsUpdate: mu: -0.209975396 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.875 +ElecMinimize: Iter: 26 F: -1940.761700790010309 |grad|_K: 3.805e-06 alpha: 8.482e-02 linmin: 4.278e-06 t[s]: 88.88 + FillingsUpdate: mu: -0.207101788 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.651 +ElecMinimize: Iter: 27 F: -1940.761784623092808 |grad|_K: 4.911e-06 alpha: 1.445e-01 linmin: -4.422e-05 t[s]: 90.79 + FillingsUpdate: mu: -0.209322803 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.05 +ElecMinimize: Iter: 28 F: -1940.761879990124498 |grad|_K: 3.068e-06 alpha: 9.834e-02 linmin: -7.389e-06 t[s]: 92.72 + FillingsUpdate: mu: -0.211608497 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.742 +ElecMinimize: Iter: 29 F: -1940.761944122090426 |grad|_K: 4.241e-06 alpha: 1.700e-01 linmin: -2.007e-05 t[s]: 94.65 + FillingsUpdate: mu: -0.209466362 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.923 +ElecMinimize: Iter: 30 F: -1940.761998382779439 |grad|_K: 2.638e-06 alpha: 7.529e-02 linmin: -2.423e-06 t[s]: 96.58 + FillingsUpdate: mu: -0.208099561 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.74 +ElecMinimize: Iter: 31 F: -1940.762052907650286 |grad|_K: 3.239e-06 alpha: 1.961e-01 linmin: 7.368e-07 t[s]: 98.51 + FillingsUpdate: mu: -0.210008447 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 32 F: -1940.762082805471209 |grad|_K: 2.191e-06 alpha: 7.131e-02 linmin: -3.892e-06 t[s]: 100.44 + FillingsUpdate: mu: -0.210807833 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 33 F: -1940.762119798590220 |grad|_K: 2.505e-06 alpha: 1.931e-01 linmin: 1.525e-05 t[s]: 102.35 + FillingsUpdate: mu: -0.209214023 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.682 +ElecMinimize: Iter: 34 F: -1940.762140066281290 |grad|_K: 1.782e-06 alpha: 8.092e-02 linmin: -9.506e-06 t[s]: 104.27 + FillingsUpdate: mu: -0.208409479 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.534 +ElecMinimize: Iter: 35 F: -1940.762163679334890 |grad|_K: 2.074e-06 alpha: 1.860e-01 linmin: 1.605e-05 t[s]: 106.20 + FillingsUpdate: mu: -0.209674315 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.695 +ElecMinimize: Iter: 36 F: -1940.762177991269027 |grad|_K: 1.380e-06 alpha: 8.324e-02 linmin: -1.186e-05 t[s]: 108.13 + FillingsUpdate: mu: -0.210600993 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.509 +ElecMinimize: Iter: 37 F: -1940.762191810166087 |grad|_K: 1.826e-06 alpha: 1.815e-01 linmin: 1.390e-05 t[s]: 110.06 + FillingsUpdate: mu: -0.209674154 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.807 +ElecMinimize: Iter: 38 F: -1940.762203665405877 |grad|_K: 1.172e-06 alpha: 8.908e-02 linmin: -7.194e-06 t[s]: 111.98 + FillingsUpdate: mu: -0.208737370 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.595 +ElecMinimize: Iter: 39 F: -1940.762212032608659 |grad|_K: 1.546e-06 alpha: 1.522e-01 linmin: 4.889e-06 t[s]: 113.91 + FillingsUpdate: mu: -0.209334292 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.995 +ElecMinimize: Iter: 40 F: -1940.762221253729422 |grad|_K: 1.021e-06 alpha: 9.661e-02 linmin: -1.694e-06 t[s]: 115.84 + FillingsUpdate: mu: -0.210108837 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.75 +ElecMinimize: Iter: 41 F: -1940.762227286481902 |grad|_K: 1.358e-06 alpha: 1.449e-01 linmin: 2.781e-06 t[s]: 117.76 + FillingsUpdate: mu: -0.209524873 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.16 +ElecMinimize: Iter: 42 F: -1940.762233714558761 |grad|_K: 8.385e-07 alpha: 8.727e-02 linmin: -1.334e-06 t[s]: 119.68 + FillingsUpdate: mu: -0.208970207 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.827 +ElecMinimize: Iter: 43 F: -1940.762238292292068 |grad|_K: 1.169e-06 alpha: 1.629e-01 linmin: -1.002e-06 t[s]: 121.60 + FillingsUpdate: mu: -0.209563444 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.999 +ElecMinimize: Iter: 44 F: -1940.762241915617778 |grad|_K: 7.436e-07 alpha: 6.631e-02 linmin: -9.391e-07 t[s]: 123.51 + FillingsUpdate: mu: -0.209903464 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.777 +ElecMinimize: Iter: 45 F: -1940.762245769206856 |grad|_K: 9.005e-07 alpha: 1.742e-01 linmin: -4.989e-06 t[s]: 125.42 + FillingsUpdate: mu: -0.209395204 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.838 +ElecMinimize: Iter: 46 F: -1940.762247845697857 |grad|_K: 5.927e-07 alpha: 6.407e-02 linmin: 2.349e-06 t[s]: 127.35 + FillingsUpdate: mu: -0.209144862 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.684 +ElecMinimize: Iter: 47 F: -1940.762250374957375 |grad|_K: 7.199e-07 alpha: 1.801e-01 linmin: -6.858e-06 t[s]: 129.28 + FillingsUpdate: mu: -0.209576293 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 48 F: -1940.762251913096861 |grad|_K: 5.011e-07 alpha: 7.416e-02 linmin: 9.502e-07 t[s]: 131.21 + FillingsUpdate: mu: -0.209828814 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.578 +ElecMinimize: Iter: 49 F: -1940.762253664519449 |grad|_K: 6.105e-07 alpha: 1.745e-01 linmin: -3.463e-06 t[s]: 133.14 + FillingsUpdate: mu: -0.209482303 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.747 +ElecMinimize: Iter: 50 F: -1940.762254840452442 |grad|_K: 4.033e-07 alpha: 7.891e-02 linmin: 5.265e-07 t[s]: 135.07 + FillingsUpdate: mu: -0.209210227 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.559 +ElecMinimize: Iter: 51 F: -1940.762255959949243 |grad|_K: 5.325e-07 alpha: 1.723e-01 linmin: -1.225e-06 t[s]: 137.00 + FillingsUpdate: mu: -0.209473422 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.862 +ElecMinimize: Iter: 52 F: -1940.762256928298939 |grad|_K: 3.358e-07 alpha: 8.542e-02 linmin: -4.272e-07 t[s]: 138.93 + FillingsUpdate: mu: -0.209728377 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.635 +ElecMinimize: Iter: 53 F: -1940.762257620093806 |grad|_K: 4.515e-07 alpha: 1.535e-01 linmin: 4.338e-07 t[s]: 140.85 + FillingsUpdate: mu: -0.209534723 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 54 F: -1940.762258351774108 |grad|_K: 2.870e-07 alpha: 8.984e-02 linmin: -7.825e-07 t[s]: 142.77 + FillingsUpdate: mu: -0.209319858 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.751 +ElecMinimize: Iter: 55 F: -1940.762258845049473 |grad|_K: 3.920e-07 alpha: 1.498e-01 linmin: 8.267e-08 t[s]: 144.70 + FillingsUpdate: mu: -0.209496811 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 56 F: -1940.762259334723467 |grad|_K: 2.421e-07 alpha: 7.968e-02 linmin: -1.168e-06 t[s]: 146.62 + FillingsUpdate: mu: -0.209649422 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.814 +ElecMinimize: Iter: 57 F: -1940.762259724427622 |grad|_K: 3.290e-07 alpha: 1.663e-01 linmin: -1.551e-08 t[s]: 148.55 + FillingsUpdate: mu: -0.209479487 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.949 +ElecMinimize: Iter: 58 F: -1940.762260008977364 |grad|_K: 2.057e-07 alpha: 6.574e-02 linmin: -1.349e-06 t[s]: 150.46 + FillingsUpdate: mu: -0.209374736 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.737 +ElecMinimize: Iter: 59 F: -1940.762260302354207 |grad|_K: 2.587e-07 alpha: 1.735e-01 linmin: 3.000e-06 t[s]: 152.39 + FillingsUpdate: mu: -0.209518991 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.842 +ElecMinimize: Iter: 60 F: -1940.762260481677004 |grad|_K: 1.675e-07 alpha: 6.716e-02 linmin: -1.030e-06 t[s]: 154.32 + FillingsUpdate: mu: -0.209609494 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.647 +ElecMinimize: Iter: 61 F: -1940.762260674564914 |grad|_K: 2.124e-07 alpha: 1.723e-01 linmin: 3.768e-06 t[s]: 156.25 + FillingsUpdate: mu: -0.209493569 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.817 +ElecMinimize: Iter: 62 F: -1940.762260807887742 |grad|_K: 1.411e-07 alpha: 7.414e-02 linmin: -2.935e-07 t[s]: 158.18 + FillingsUpdate: mu: -0.209402768 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.596 +ElecMinimize: Iter: 63 F: -1940.762260942062085 |grad|_K: 1.884e-07 alpha: 1.688e-01 linmin: 1.743e-06 t[s]: 160.11 + FillingsUpdate: mu: -0.209495515 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.915 +ElecMinimize: Iter: 64 F: -1940.762261051678706 |grad|_K: 1.156e-07 alpha: 7.732e-02 linmin: -2.242e-07 t[s]: 162.03 + FillingsUpdate: mu: -0.209579736 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.656 +ElecMinimize: Iter: 65 F: -1940.762261132905678 |grad|_K: 1.595e-07 alpha: 1.522e-01 linmin: 6.715e-07 t[s]: 163.95 + FillingsUpdate: mu: -0.209508905 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 66 F: -1940.762261217305650 |grad|_K: 1.006e-07 alpha: 8.313e-02 linmin: -4.182e-07 t[s]: 165.87 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.909e-03 + +# Ionic positions in lattice coordinates: +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 + +# Forces in Lattice coordinates: +force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt 0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt -0.000000000000000 -0.000000000000000 -0.255492416865963 1 +force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 -0.126402551783927 1 +force Pt -0.000000000000000 0.000000000000000 -0.126402551783927 1 +force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 +force Pt -0.000000000000000 -0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 -0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 +force Pt -0.000000000000000 -0.000000000000000 0.255492416867784 1 +force Pt -0.000000000000000 0.000000000000000 0.255492416867784 1 +force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 + +# Energy components: + Eewald = -16901.4696647211094387 + EH = -15284.4385436602351547 + Eloc = 29663.3545152997867262 + Enl = 174.1667582919756114 + Epulay = 0.0000125227478554 + Exc = -185.5577583222759870 + KE = 593.1822417205943339 +------------------------------------- + Etot = -1940.7624388685162558 + TS = -0.0001776512106456 +------------------------------------- + F = -1940.7622612173056496 + + +Dumping 'jdft.fillings' ... done +Dumping 'jdft.wfns' ... done +Dumping 'jdft.eigenvals' ... done +Dumping 'jdft.eigStats' ... + eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) + mu : -0.209509 + LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) + HOMO-LUMO gap: +0.003011 + Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) +Dumping 'jdft.Ecomponents' ... done +IonicMinimize: Iter: 0 F: -1940.762261217305650 |grad|_K: 2.643e-03 t[s]: 172.27 +IonicMinimize: None of the convergence criteria satisfied after 0 iterations. + +#--- Lowdin population analysis --- +# oxidation-state Pt +0.129 +0.129 +0.129 +0.129 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.129 +0.129 +0.129 +0.129 + + +Dumping 'jdft.ionpos' ... done +Dumping 'jdft.lattice' ... done +Dumping 'jdft.n' ... done +Dumping 'jdft.tau' ... done +Dumping 'jdft.eigenvals' ... done +Dumping 'jdft.bandProjections' ... done +Dumping 'jdft.eigStats' ... + eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) + mu : -0.209509 + LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) + HOMO-LUMO gap: +0.003011 + Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) +Dumping 'jdft.sym' ... done +Dumping 'jdft.kPts' ... done +Dumping 'jdft.kMap' ... done +Dumping 'jdft.Gvectors' ... done +Dumping 'jdft.dos' ... done. +End date and time: Sun Jan 7 22:54:02 2024 (Duration: 0-0:02:53.72) +Done! + +PROFILER: ColumnBundle::randomize 0.056978 +/- 0.004768 s, 7 calls, 0.398845 s total +PROFILER: diagouterI 0.023671 +/- 0.000051 s, 1246 calls, 29.494554 s total +PROFILER: EdensityAndVscloc 0.003957 +/- 0.000014 s, 176 calls, 0.696472 s total +PROFILER: EnlAndGrad 0.003162 +/- 0.000079 s, 1064 calls, 3.364196 s total +PROFILER: ExCorrCommunication 0.000005 +/- 0.000007 s, 528 calls, 0.002818 s total +PROFILER: ExCorrFunctional 0.000207 +/- 0.000002 s, 176 calls, 0.036435 s total +PROFILER: ExCorrTotal 0.001307 +/- 0.000006 s, 176 calls, 0.230096 s total +PROFILER: Idag_DiagV_I 0.037318 +/- 0.011580 s, 686 calls, 25.600101 s total +PROFILER: inv(matrix) 0.001137 +/- 0.000012 s, 945 calls, 1.074487 s total +PROFILER: matrix::diagonalize 0.006702 +/- 0.002584 s, 2137 calls, 14.322202 s total +PROFILER: matrix::set 0.000010 +/- 0.000014 s, 17994 calls, 0.181692 s total +PROFILER: orthoMatrix(matrix) 0.000669 +/- 0.000094 s, 1050 calls, 0.702499 s total +PROFILER: RadialFunctionR::transform 0.003880 +/- 0.002727 s, 18 calls, 0.069842 s total +PROFILER: reduceKmesh 0.000700 +/- 0.000000 s, 1 calls, 0.000700 s total +PROFILER: WavefunctionDrag 0.122993 +/- 0.000000 s, 1 calls, 0.122993 s total +PROFILER: Y*M 0.001580 +/- 0.000773 s, 4997 calls, 7.897318 s total +PROFILER: Y1^Y2 0.002081 +/- 0.001240 s, 3500 calls, 7.283273 s total + +MEMUSAGE: ColumnBundle 2.625438 GB +MEMUSAGE: complexScalarField 0.019466 GB +MEMUSAGE: complexScalarFieldTilde 0.009733 GB +MEMUSAGE: IndexArrays 0.016381 GB +MEMUSAGE: matrix 0.044498 GB +MEMUSAGE: misc 0.046739 GB +MEMUSAGE: RealKernel 0.002455 GB +MEMUSAGE: ScalarField 0.048666 GB +MEMUSAGE: ScalarFieldTilde 0.053924 GB +MEMUSAGE: Total 2.761955 GB diff --git a/tests/files/io/jdftx/test_jdftx_out_files/jdftx.out b/tests/files/io/jdftx/test_jdftx_out_files/jdftx.out new file mode 100644 index 00000000000..e71b76f1ef0 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/jdftx.out @@ -0,0 +1,711 @@ + +*************** JDFTx 1.7.0 (git hash 6a6550a) *************** + +Start date and time: Sun Jan 7 22:51:08 2024 +Executable /home/jacl0659/jdftx-gpu/jdftx/build/jdftx_gpu with command-line: -i in +Running on hosts (process indices): r103u13 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'Tesla V100-PCIE-16GB' +gpuInit: Found compatible cuda device 1 'Tesla V100-PCIE-16GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.73 +Run totals: 1 processes, 36 threads, 1 GPUs +Memory pool size: 12288 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check vector +coulomb-interaction Slab 001 +coulomb-truncation-embed 0.5 0.5 0.5 +coulomb-truncation-ion-margin 5 +davidson-band-ratio 1.1 +density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ + Complete \ + Total \ + OrthoOrbital Pt 1 s \ + OrthoOrbital Pt 1 p \ + OrthoOrbital Pt 1 d \ + OrthoOrbital Pt 2 s \ + OrthoOrbital Pt 2 p \ + OrthoOrbital Pt 2 d \ + OrthoOrbital Pt 3 s \ + OrthoOrbital Pt 3 p \ + OrthoOrbital Pt 3 d \ + OrthoOrbital Pt 4 s \ + OrthoOrbital Pt 4 p \ + OrthoOrbital Pt 4 d \ + OrthoOrbital Pt 5 s \ + OrthoOrbital Pt 5 p \ + OrthoOrbital Pt 5 d \ + OrthoOrbital Pt 6 s \ + OrthoOrbital Pt 6 p \ + OrthoOrbital Pt 6 d \ + OrthoOrbital Pt 7 s \ + OrthoOrbital Pt 7 p \ + OrthoOrbital Pt 7 d \ + OrthoOrbital Pt 8 s \ + OrthoOrbital Pt 8 p \ + OrthoOrbital Pt 8 d \ + OrthoOrbital Pt 9 s \ + OrthoOrbital Pt 9 p \ + OrthoOrbital Pt 9 d \ + OrthoOrbital Pt 10 s \ + OrthoOrbital Pt 10 p \ + OrthoOrbital Pt 10 d \ + OrthoOrbital Pt 11 s \ + OrthoOrbital Pt 11 p \ + OrthoOrbital Pt 11 d \ + OrthoOrbital Pt 12 s \ + OrthoOrbital Pt 12 p \ + OrthoOrbital Pt 12 d \ + OrthoOrbital Pt 13 s \ + OrthoOrbital Pt 13 p \ + OrthoOrbital Pt 13 d \ + OrthoOrbital Pt 14 s \ + OrthoOrbital Pt 14 p \ + OrthoOrbital Pt 14 d \ + OrthoOrbital Pt 15 s \ + OrthoOrbital Pt 15 p \ + OrthoOrbital Pt 15 d \ + OrthoOrbital Pt 16 s \ + OrthoOrbital Pt 16 p \ + OrthoOrbital Pt 16 d +dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors +dump Ionic State EigStats Ecomponents +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name jdft.$VAR +elec-cutoff 30 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-n-bands 174 +elec-smearing MP1 0.00367493 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 200 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 +ion-species SG15/$ID_ONCV_PBE-1.1.upf +ion-species SG15/$ID_ONCV_PBE-1.0.upf +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 6 1 +kpoint-reduce-inversion no +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 10.457499819964989 5.228749909982495 0.000000000000000 \ + 0.000000000000000 9.056460504160873 0.000000000000000 \ + 0.000000000000001 0.000000000000001 44.023042120134328 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.00367493 +pcm-variant GLSSA13 +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 +wavefunction lcao + + + +---------- Setting up symmetries ---------- + +Found 24 point-group symmetries of the bravais lattice +Found 48 space-group symmetries with basis +Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 10.4575 5.22875 0 ] +[ 0 9.05646 0 ] +[ 0 0 44.023 ] +unit cell volume = 4169.33 +G = +[ 0.600831 -0.34689 0 ] +[ 0 0.693779 0 ] +[ -1.36481e-17 -7.87973e-18 0.142725 ] +Minimum fftbox size, Smin = [ 52 52 220 ] +Chosen fftbox size, S = [ 54 54 224 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf': + 'Pt' pseudopotential, 'PBE' functional + Generated using ONCVPSP code by D. R. Hamann + Author: Martin Schlipf and Francois Gygi Date: 150915. + 18 valence electrons, 4 orbitals, 8 projectors, 1294 radial grid points, with lMax = 3 + Transforming local potential to a uniform radial grid of dG=0.02 with 1814 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 528 points. + 5S l: 0 occupation: 2.0 eigenvalue: -3.842613 + 5P l: 1 occupation: 6.0 eigenvalue: -2.153305 + 6S l: 0 occupation: 2.0 eigenvalue: -0.238950 + 5D l: 2 occupation: 8.0 eigenvalue: -0.295663 + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 528 points. + Core radius for overlap checks: 2.59 bohrs. + Reading pulay file /home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay ... using dE_dnG = -3.556141e-04 computed for Ecut = 30. + +Initialized 1 species with 16 total atoms. + +Folded 1 k-points by 6x6x1 to 36 k-points. + +---------- Setting up k-points, bands, fillings ---------- +Reduced to 7 k-points under symmetry. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 288.000000 nBands: 174 nStates: 7 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 32731.361 , ideal nbasis = 32722.185 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 6 0 ] +[ 0 0 1 ] +Supercell lattice vectors: +[ 62.745 31.3725 0 ] +[ 0 54.3388 0 ] +[ 6e-15 6e-15 44.023 ] + +---------- Setting up coulomb interaction ---------- +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 10.4575 5.22875 0 ] +[ 0 9.05646 0 ] +[ 0 0 88.0461 ] +unit cell volume = 8338.66 +G = +[ 0.600831 -0.34689 0 ] +[ 0 0.693779 0 ] +[ -6.82405e-18 -3.93986e-18 0.0713625 ] +Chosen fftbox size, S = [ 54 54 448 ] +Integer grid location selected as the embedding center: + Grid: [ 27 27 112 ] + Lattice: [ 0.5 0.5 0.5 ] + Cartesian: [ 7.84312 4.52823 22.0115 ] +Constructing Wigner-Seitz cell: 8 faces (6 quadrilaterals, 2 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.559276 bohrs. +Initialized slab truncation along lattice direction 001 + +---------- Setting up 2D ewald sum ---------- +Optimum gaussian width for ewald sums = 5.805582 bohr. +Real space sums over 289 unit cells with max indices [ 8 8 0 ] +Reciprocal space sums over 81 terms with max indices [ 4 4 0 ] + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Note: number of bands (174) exceeds available atomic orbitals (160) +Pt pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 10 ) + FillingsUpdate: mu: -0.792131185 nElectrons: 288.000000 +LCAOMinimize: Iter: 0 F: -1937.7109479329803889 |grad|_K: 1.325e-02 alpha: 1.000e+00 +LCAOMinimize: Step increased F by 9.247286e+00, reducing alpha to 2.915092e-02. + FillingsUpdate: mu: -0.675125274 nElectrons: 288.000000 +LCAOMinimize: Iter: 1 F: -1938.5166017809474397 |grad|_K: 6.738e-03 alpha: 2.915e-02 linmin: -1.357e-01 cgtest: 9.713e-01 t[s]: 12.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.420449352 nElectrons: 288.000000 +LCAOMinimize: Iter: 2 F: -1938.7893016002965396 |grad|_K: 3.957e-03 alpha: 6.325e-02 linmin: 4.149e-02 cgtest: -1.401e-01 t[s]: 13.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.897646e-01. + FillingsUpdate: mu: -0.151728869 nElectrons: 288.000000 +LCAOMinimize: Iter: 3 F: -1939.0833175555605976 |grad|_K: 3.359e-03 alpha: 2.440e-01 linmin: -8.229e-03 cgtest: 9.758e-01 t[s]: 15.67 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.278586271 nElectrons: 288.000000 +LCAOMinimize: Iter: 4 F: -1939.1396700303885154 |grad|_K: 8.048e-04 alpha: 4.222e-02 linmin: -1.171e-01 cgtest: 5.167e-01 t[s]: 17.16 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.266652e-01. + FillingsUpdate: mu: -0.278417399 nElectrons: 288.000000 +LCAOMinimize: Iter: 5 F: -1939.1575519906716636 |grad|_K: 1.575e-03 alpha: 2.878e-01 linmin: 9.043e-03 cgtest: -4.882e-02 t[s]: 19.17 + FillingsUpdate: mu: -0.218092247 nElectrons: 288.000000 +LCAOMinimize: Iter: 6 F: -1939.1745102727268204 |grad|_K: 9.510e-04 alpha: 8.734e-02 linmin: -3.596e-04 cgtest: 8.830e-01 t[s]: 20.67 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.194079166 nElectrons: 288.000000 +LCAOMinimize: Iter: 7 F: -1939.1782886178143599 |grad|_K: 1.731e-04 alpha: 4.064e-02 linmin: 1.905e-02 cgtest: -7.169e-02 t[s]: 22.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.219164e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.657491e-01. + FillingsUpdate: mu: -0.209515734 nElectrons: 288.000000 +LCAOMinimize: Iter: 8 F: -1939.1799634033013717 |grad|_K: 6.113e-05 alpha: 5.334e-01 linmin: -5.738e-03 cgtest: -1.402e-01 t[s]: 24.63 + FillingsUpdate: mu: -0.207393555 nElectrons: 288.000000 +LCAOMinimize: Iter: 9 F: -1939.1799873144989306 |grad|_K: 3.386e-05 alpha: 5.939e-02 linmin: 4.196e-03 cgtest: -1.363e-01 t[s]: 26.14 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.781716e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.345148e-01. + FillingsUpdate: mu: -0.207304570 nElectrons: 288.000000 +LCAOMinimize: Iter: 10 F: -1939.1800518620229923 |grad|_K: 1.780e-05 alpha: 5.480e-01 linmin: 2.073e-04 cgtest: 6.264e-01 t[s]: 28.66 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.207846930 nElectrons: 288.000000 +LCAOMinimize: Iter: 11 F: -1939.1800535450918233 |grad|_K: 7.538e-06 alpha: 4.955e-02 linmin: -4.901e-03 cgtest: 2.650e-02 t[s]: 30.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.486382e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.459146e-01. + FillingsUpdate: mu: -0.207215692 nElectrons: 288.000000 +LCAOMinimize: Iter: 12 F: -1939.1800563780366247 |grad|_K: 6.596e-07 alpha: 4.655e-01 linmin: 3.182e-03 cgtest: -2.515e-01 t[s]: 32.66 + FillingsUpdate: mu: -0.207248823 nElectrons: 288.000000 +LCAOMinimize: Iter: 13 F: -1939.1800563824849633 |grad|_K: 6.984e-07 alpha: 9.560e-02 linmin: 7.330e-06 cgtest: 6.518e-03 t[s]: 34.18 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.868080e-01. + FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 +LCAOMinimize: Iter: 14 F: -1939.1800564011196002 |grad|_K: 1.700e-07 alpha: 3.608e-01 linmin: 4.575e-05 cgtest: -1.041e-01 t[s]: 36.18 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + M Schlipf and F Gygi, Comput. Phys. Commun. 196, 36 (2015) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 36.37 + + +-------- Electronic minimization ----------- + FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 +ElecMinimize: Iter: 0 F: -1939.180056401115962 |grad|_K: 2.072e-04 alpha: 1.000e+00 + FillingsUpdate: mu: -0.152186728 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -1939.985678641078266 |grad|_K: 1.596e-04 alpha: 4.656e-01 linmin: -2.223e-05 t[s]: 39.36 + FillingsUpdate: mu: -0.250926305 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.637 +ElecMinimize: Iter: 2 F: -1940.177976041856937 |grad|_K: 2.489e-04 alpha: 1.840e-01 linmin: 9.352e-06 t[s]: 41.20 + FillingsUpdate: mu: -0.186854067 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.634 +ElecMinimize: Iter: 3 F: -1940.439926340323382 |grad|_K: 9.853e-05 alpha: 1.096e-01 linmin: 2.765e-05 t[s]: 43.07 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.289451e-01. + FillingsUpdate: mu: -0.144048316 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.635 +ElecMinimize: Iter: 4 F: -1940.574809136154499 |grad|_K: 8.506e-05 alpha: 3.507e-01 linmin: 1.450e-05 t[s]: 45.56 + FillingsUpdate: mu: -0.224218241 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.441 +ElecMinimize: Iter: 5 F: -1940.611162021077007 |grad|_K: 6.816e-05 alpha: 1.176e-01 linmin: -4.950e-04 t[s]: 47.45 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.527950e-01. + FillingsUpdate: mu: -0.214045568 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.617 +ElecMinimize: Iter: 6 F: -1940.679736884146678 |grad|_K: 5.112e-05 alpha: 3.496e-01 linmin: 3.207e-04 t[s]: 49.97 + FillingsUpdate: mu: -0.163955287 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 7 F: -1940.706486156234405 |grad|_K: 5.671e-05 alpha: 2.613e-01 linmin: 1.774e-04 t[s]: 51.85 + FillingsUpdate: mu: -0.212653857 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.412 +ElecMinimize: Iter: 8 F: -1940.723629254583557 |grad|_K: 3.080e-05 alpha: 1.272e-01 linmin: -3.939e-04 t[s]: 53.76 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.817161e-01. + FillingsUpdate: mu: -0.235144045 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 9 F: -1940.738425170768323 |grad|_K: 3.557e-05 alpha: 3.665e-01 linmin: 4.730e-04 t[s]: 56.31 + FillingsUpdate: mu: -0.214419287 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.403 +ElecMinimize: Iter: 10 F: -1940.744553612707932 |grad|_K: 2.336e-05 alpha: 1.249e-01 linmin: -2.711e-04 t[s]: 58.23 + FillingsUpdate: mu: -0.193335314 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.363 +ElecMinimize: Iter: 11 F: -1940.749088774768325 |grad|_K: 2.543e-05 alpha: 1.982e-01 linmin: 1.593e-04 t[s]: 60.12 + FillingsUpdate: mu: -0.205999099 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.542 +ElecMinimize: Iter: 12 F: -1940.752530219534719 |grad|_K: 1.766e-05 alpha: 1.370e-01 linmin: 1.360e-05 t[s]: 62.03 + FillingsUpdate: mu: -0.221795819 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.501 +ElecMinimize: Iter: 13 F: -1940.754295704401784 |grad|_K: 1.755e-05 alpha: 1.423e-01 linmin: 2.579e-05 t[s]: 63.93 + FillingsUpdate: mu: -0.217602871 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.712 +ElecMinimize: Iter: 14 F: -1940.756307734725169 |grad|_K: 1.322e-05 alpha: 1.648e-01 linmin: 7.846e-05 t[s]: 65.84 + FillingsUpdate: mu: -0.205267496 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 15 F: -1940.757265951476711 |grad|_K: 1.447e-05 alpha: 1.393e-01 linmin: 2.959e-05 t[s]: 67.76 + FillingsUpdate: mu: -0.208506458 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.957 +ElecMinimize: Iter: 16 F: -1940.758673092602749 |grad|_K: 1.033e-05 alpha: 1.704e-01 linmin: 1.496e-04 t[s]: 69.67 + FillingsUpdate: mu: -0.216281965 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.767 +ElecMinimize: Iter: 17 F: -1940.759269121736452 |grad|_K: 1.266e-05 alpha: 1.441e-01 linmin: 3.659e-05 t[s]: 71.60 + FillingsUpdate: mu: -0.209826671 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 18 F: -1940.759956196954590 |grad|_K: 7.960e-06 alpha: 1.066e-01 linmin: 2.813e-05 t[s]: 73.52 + FillingsUpdate: mu: -0.205089289 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.798 +ElecMinimize: Iter: 19 F: -1940.760393641901828 |grad|_K: 9.735e-06 alpha: 1.761e-01 linmin: 1.074e-04 t[s]: 75.45 + FillingsUpdate: mu: -0.210169731 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.01 +ElecMinimize: Iter: 20 F: -1940.760634929008802 |grad|_K: 6.600e-06 alpha: 6.403e-02 linmin: -5.946e-05 t[s]: 77.36 + FillingsUpdate: mu: -0.213068389 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.743 +ElecMinimize: Iter: 21 F: -1940.760950690903428 |grad|_K: 8.441e-06 alpha: 1.796e-01 linmin: 4.188e-05 t[s]: 79.29 + FillingsUpdate: mu: -0.208727546 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.951 +ElecMinimize: Iter: 22 F: -1940.761121980813869 |grad|_K: 5.654e-06 alpha: 6.017e-02 linmin: -2.779e-05 t[s]: 81.20 + FillingsUpdate: mu: -0.205712628 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 23 F: -1940.761318181214847 |grad|_K: 7.564e-06 alpha: 1.517e-01 linmin: -1.614e-05 t[s]: 83.12 + FillingsUpdate: mu: -0.209409420 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.89 +ElecMinimize: Iter: 24 F: -1940.761462537986972 |grad|_K: 4.451e-06 alpha: 6.298e-02 linmin: -1.453e-07 t[s]: 85.04 + FillingsUpdate: mu: -0.212489528 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.608 +ElecMinimize: Iter: 25 F: -1940.761575556878825 |grad|_K: 6.089e-06 alpha: 1.423e-01 linmin: -3.270e-05 t[s]: 86.96 + FillingsUpdate: mu: -0.209975396 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.875 +ElecMinimize: Iter: 26 F: -1940.761700790010309 |grad|_K: 3.805e-06 alpha: 8.482e-02 linmin: 4.278e-06 t[s]: 88.88 + FillingsUpdate: mu: -0.207101788 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.651 +ElecMinimize: Iter: 27 F: -1940.761784623092808 |grad|_K: 4.911e-06 alpha: 1.445e-01 linmin: -4.422e-05 t[s]: 90.79 + FillingsUpdate: mu: -0.209322803 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.05 +ElecMinimize: Iter: 28 F: -1940.761879990124498 |grad|_K: 3.068e-06 alpha: 9.834e-02 linmin: -7.389e-06 t[s]: 92.72 + FillingsUpdate: mu: -0.211608497 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.742 +ElecMinimize: Iter: 29 F: -1940.761944122090426 |grad|_K: 4.241e-06 alpha: 1.700e-01 linmin: -2.007e-05 t[s]: 94.65 + FillingsUpdate: mu: -0.209466362 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.923 +ElecMinimize: Iter: 30 F: -1940.761998382779439 |grad|_K: 2.638e-06 alpha: 7.529e-02 linmin: -2.423e-06 t[s]: 96.58 + FillingsUpdate: mu: -0.208099561 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.74 +ElecMinimize: Iter: 31 F: -1940.762052907650286 |grad|_K: 3.239e-06 alpha: 1.961e-01 linmin: 7.368e-07 t[s]: 98.51 + FillingsUpdate: mu: -0.210008447 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 32 F: -1940.762082805471209 |grad|_K: 2.191e-06 alpha: 7.131e-02 linmin: -3.892e-06 t[s]: 100.44 + FillingsUpdate: mu: -0.210807833 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 33 F: -1940.762119798590220 |grad|_K: 2.505e-06 alpha: 1.931e-01 linmin: 1.525e-05 t[s]: 102.35 + FillingsUpdate: mu: -0.209214023 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.682 +ElecMinimize: Iter: 34 F: -1940.762140066281290 |grad|_K: 1.782e-06 alpha: 8.092e-02 linmin: -9.506e-06 t[s]: 104.27 + FillingsUpdate: mu: -0.208409479 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.534 +ElecMinimize: Iter: 35 F: -1940.762163679334890 |grad|_K: 2.074e-06 alpha: 1.860e-01 linmin: 1.605e-05 t[s]: 106.20 + FillingsUpdate: mu: -0.209674315 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.695 +ElecMinimize: Iter: 36 F: -1940.762177991269027 |grad|_K: 1.380e-06 alpha: 8.324e-02 linmin: -1.186e-05 t[s]: 108.13 + FillingsUpdate: mu: -0.210600993 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.509 +ElecMinimize: Iter: 37 F: -1940.762191810166087 |grad|_K: 1.826e-06 alpha: 1.815e-01 linmin: 1.390e-05 t[s]: 110.06 + FillingsUpdate: mu: -0.209674154 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.807 +ElecMinimize: Iter: 38 F: -1940.762203665405877 |grad|_K: 1.172e-06 alpha: 8.908e-02 linmin: -7.194e-06 t[s]: 111.98 + FillingsUpdate: mu: -0.208737370 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.595 +ElecMinimize: Iter: 39 F: -1940.762212032608659 |grad|_K: 1.546e-06 alpha: 1.522e-01 linmin: 4.889e-06 t[s]: 113.91 + FillingsUpdate: mu: -0.209334292 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.995 +ElecMinimize: Iter: 40 F: -1940.762221253729422 |grad|_K: 1.021e-06 alpha: 9.661e-02 linmin: -1.694e-06 t[s]: 115.84 + FillingsUpdate: mu: -0.210108837 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.75 +ElecMinimize: Iter: 41 F: -1940.762227286481902 |grad|_K: 1.358e-06 alpha: 1.449e-01 linmin: 2.781e-06 t[s]: 117.76 + FillingsUpdate: mu: -0.209524873 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.16 +ElecMinimize: Iter: 42 F: -1940.762233714558761 |grad|_K: 8.385e-07 alpha: 8.727e-02 linmin: -1.334e-06 t[s]: 119.68 + FillingsUpdate: mu: -0.208970207 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.827 +ElecMinimize: Iter: 43 F: -1940.762238292292068 |grad|_K: 1.169e-06 alpha: 1.629e-01 linmin: -1.002e-06 t[s]: 121.60 + FillingsUpdate: mu: -0.209563444 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.999 +ElecMinimize: Iter: 44 F: -1940.762241915617778 |grad|_K: 7.436e-07 alpha: 6.631e-02 linmin: -9.391e-07 t[s]: 123.51 + FillingsUpdate: mu: -0.209903464 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.777 +ElecMinimize: Iter: 45 F: -1940.762245769206856 |grad|_K: 9.005e-07 alpha: 1.742e-01 linmin: -4.989e-06 t[s]: 125.42 + FillingsUpdate: mu: -0.209395204 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.838 +ElecMinimize: Iter: 46 F: -1940.762247845697857 |grad|_K: 5.927e-07 alpha: 6.407e-02 linmin: 2.349e-06 t[s]: 127.35 + FillingsUpdate: mu: -0.209144862 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.684 +ElecMinimize: Iter: 47 F: -1940.762250374957375 |grad|_K: 7.199e-07 alpha: 1.801e-01 linmin: -6.858e-06 t[s]: 129.28 + FillingsUpdate: mu: -0.209576293 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 48 F: -1940.762251913096861 |grad|_K: 5.011e-07 alpha: 7.416e-02 linmin: 9.502e-07 t[s]: 131.21 + FillingsUpdate: mu: -0.209828814 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.578 +ElecMinimize: Iter: 49 F: -1940.762253664519449 |grad|_K: 6.105e-07 alpha: 1.745e-01 linmin: -3.463e-06 t[s]: 133.14 + FillingsUpdate: mu: -0.209482303 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.747 +ElecMinimize: Iter: 50 F: -1940.762254840452442 |grad|_K: 4.033e-07 alpha: 7.891e-02 linmin: 5.265e-07 t[s]: 135.07 + FillingsUpdate: mu: -0.209210227 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.559 +ElecMinimize: Iter: 51 F: -1940.762255959949243 |grad|_K: 5.325e-07 alpha: 1.723e-01 linmin: -1.225e-06 t[s]: 137.00 + FillingsUpdate: mu: -0.209473422 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.862 +ElecMinimize: Iter: 52 F: -1940.762256928298939 |grad|_K: 3.358e-07 alpha: 8.542e-02 linmin: -4.272e-07 t[s]: 138.93 + FillingsUpdate: mu: -0.209728377 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.635 +ElecMinimize: Iter: 53 F: -1940.762257620093806 |grad|_K: 4.515e-07 alpha: 1.535e-01 linmin: 4.338e-07 t[s]: 140.85 + FillingsUpdate: mu: -0.209534723 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 54 F: -1940.762258351774108 |grad|_K: 2.870e-07 alpha: 8.984e-02 linmin: -7.825e-07 t[s]: 142.77 + FillingsUpdate: mu: -0.209319858 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.751 +ElecMinimize: Iter: 55 F: -1940.762258845049473 |grad|_K: 3.920e-07 alpha: 1.498e-01 linmin: 8.267e-08 t[s]: 144.70 + FillingsUpdate: mu: -0.209496811 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 56 F: -1940.762259334723467 |grad|_K: 2.421e-07 alpha: 7.968e-02 linmin: -1.168e-06 t[s]: 146.62 + FillingsUpdate: mu: -0.209649422 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.814 +ElecMinimize: Iter: 57 F: -1940.762259724427622 |grad|_K: 3.290e-07 alpha: 1.663e-01 linmin: -1.551e-08 t[s]: 148.55 + FillingsUpdate: mu: -0.209479487 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.949 +ElecMinimize: Iter: 58 F: -1940.762260008977364 |grad|_K: 2.057e-07 alpha: 6.574e-02 linmin: -1.349e-06 t[s]: 150.46 + FillingsUpdate: mu: -0.209374736 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.737 +ElecMinimize: Iter: 59 F: -1940.762260302354207 |grad|_K: 2.587e-07 alpha: 1.735e-01 linmin: 3.000e-06 t[s]: 152.39 + FillingsUpdate: mu: -0.209518991 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.842 +ElecMinimize: Iter: 60 F: -1940.762260481677004 |grad|_K: 1.675e-07 alpha: 6.716e-02 linmin: -1.030e-06 t[s]: 154.32 + FillingsUpdate: mu: -0.209609494 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.647 +ElecMinimize: Iter: 61 F: -1940.762260674564914 |grad|_K: 2.124e-07 alpha: 1.723e-01 linmin: 3.768e-06 t[s]: 156.25 + FillingsUpdate: mu: -0.209493569 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.817 +ElecMinimize: Iter: 62 F: -1940.762260807887742 |grad|_K: 1.411e-07 alpha: 7.414e-02 linmin: -2.935e-07 t[s]: 158.18 + FillingsUpdate: mu: -0.209402768 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.596 +ElecMinimize: Iter: 63 F: -1940.762260942062085 |grad|_K: 1.884e-07 alpha: 1.688e-01 linmin: 1.743e-06 t[s]: 160.11 + FillingsUpdate: mu: -0.209495515 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.915 +ElecMinimize: Iter: 64 F: -1940.762261051678706 |grad|_K: 1.156e-07 alpha: 7.732e-02 linmin: -2.242e-07 t[s]: 162.03 + FillingsUpdate: mu: -0.209579736 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.656 +ElecMinimize: Iter: 65 F: -1940.762261132905678 |grad|_K: 1.595e-07 alpha: 1.522e-01 linmin: 6.715e-07 t[s]: 163.95 + FillingsUpdate: mu: -0.209508905 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 66 F: -1940.762261217305650 |grad|_K: 1.006e-07 alpha: 8.313e-02 linmin: -4.182e-07 t[s]: 165.87 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.909e-03 + +# Ionic positions in lattice coordinates: +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 + +# Forces in Lattice coordinates: +force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt 0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt -0.000000000000000 -0.000000000000000 -0.255492416865963 1 +force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 -0.126402551783927 1 +force Pt -0.000000000000000 0.000000000000000 -0.126402551783927 1 +force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 +force Pt -0.000000000000000 -0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 -0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 +force Pt -0.000000000000000 -0.000000000000000 0.255492416867784 1 +force Pt -0.000000000000000 0.000000000000000 0.255492416867784 1 +force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 + +# Energy components: + Eewald = -16901.4696647211094387 + EH = -15284.4385436602351547 + Eloc = 29663.3545152997867262 + Enl = 174.1667582919756114 + Epulay = 0.0000125227478554 + Exc = -185.5577583222759870 + KE = 593.1822417205943339 +------------------------------------- + Etot = -1940.7624388685162558 + TS = -0.0001776512106456 +------------------------------------- + F = -1940.7622612173056496 + + +Dumping 'jdft.fillings' ... done +Dumping 'jdft.wfns' ... done +Dumping 'jdft.eigenvals' ... done +Dumping 'jdft.eigStats' ... + eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) + mu : -0.209509 + LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) + HOMO-LUMO gap: +0.003011 + Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) +Dumping 'jdft.Ecomponents' ... done +IonicMinimize: Iter: 0 F: -1940.762261217305650 |grad|_K: 2.643e-03 t[s]: 172.27 +IonicMinimize: None of the convergence criteria satisfied after 0 iterations. + +#--- Lowdin population analysis --- +# oxidation-state Pt +0.129 +0.129 +0.129 +0.129 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.129 +0.129 +0.129 +0.129 + + +Dumping 'jdft.ionpos' ... done +Dumping 'jdft.lattice' ... done +Dumping 'jdft.n' ... done +Dumping 'jdft.tau' ... done +Dumping 'jdft.eigenvals' ... done +Dumping 'jdft.bandProjections' ... done +Dumping 'jdft.eigStats' ... + eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) + mu : -0.209509 + LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) + HOMO-LUMO gap: +0.003011 + Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) +Dumping 'jdft.sym' ... done +Dumping 'jdft.kPts' ... done +Dumping 'jdft.kMap' ... done +Dumping 'jdft.Gvectors' ... done +Dumping 'jdft.dos' ... done. +End date and time: Sun Jan 7 22:54:02 2024 (Duration: 0-0:02:53.72) +Done! + +PROFILER: ColumnBundle::randomize 0.056978 +/- 0.004768 s, 7 calls, 0.398845 s total +PROFILER: diagouterI 0.023671 +/- 0.000051 s, 1246 calls, 29.494554 s total +PROFILER: EdensityAndVscloc 0.003957 +/- 0.000014 s, 176 calls, 0.696472 s total +PROFILER: EnlAndGrad 0.003162 +/- 0.000079 s, 1064 calls, 3.364196 s total +PROFILER: ExCorrCommunication 0.000005 +/- 0.000007 s, 528 calls, 0.002818 s total +PROFILER: ExCorrFunctional 0.000207 +/- 0.000002 s, 176 calls, 0.036435 s total +PROFILER: ExCorrTotal 0.001307 +/- 0.000006 s, 176 calls, 0.230096 s total +PROFILER: Idag_DiagV_I 0.037318 +/- 0.011580 s, 686 calls, 25.600101 s total +PROFILER: inv(matrix) 0.001137 +/- 0.000012 s, 945 calls, 1.074487 s total +PROFILER: matrix::diagonalize 0.006702 +/- 0.002584 s, 2137 calls, 14.322202 s total +PROFILER: matrix::set 0.000010 +/- 0.000014 s, 17994 calls, 0.181692 s total +PROFILER: orthoMatrix(matrix) 0.000669 +/- 0.000094 s, 1050 calls, 0.702499 s total +PROFILER: RadialFunctionR::transform 0.003880 +/- 0.002727 s, 18 calls, 0.069842 s total +PROFILER: reduceKmesh 0.000700 +/- 0.000000 s, 1 calls, 0.000700 s total +PROFILER: WavefunctionDrag 0.122993 +/- 0.000000 s, 1 calls, 0.122993 s total +PROFILER: Y*M 0.001580 +/- 0.000773 s, 4997 calls, 7.897318 s total +PROFILER: Y1^Y2 0.002081 +/- 0.001240 s, 3500 calls, 7.283273 s total + +MEMUSAGE: ColumnBundle 2.625438 GB +MEMUSAGE: complexScalarField 0.019466 GB +MEMUSAGE: complexScalarFieldTilde 0.009733 GB +MEMUSAGE: IndexArrays 0.016381 GB +MEMUSAGE: matrix 0.044498 GB +MEMUSAGE: misc 0.046739 GB +MEMUSAGE: RealKernel 0.002455 GB +MEMUSAGE: ScalarField 0.048666 GB +MEMUSAGE: ScalarFieldTilde 0.053924 GB +MEMUSAGE: Total 2.761955 GB diff --git a/tests/files/io/jdftx/test_jdftx_out_files/latticeminimize_different.out b/tests/files/io/jdftx/test_jdftx_out_files/latticeminimize_different.out new file mode 100644 index 00000000000..5fa27e9984f --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/latticeminimize_different.out @@ -0,0 +1,1328 @@ + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Tue Apr 2 13:01:28 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001668 (0-3) +Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.89 +Run totals: 4 processes, 128 threads, 4 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs BandProjections EigStats Fillings Ecomponents BoundCharge DOS Kpoints +dump +dump +dump-name $VAR +elec-cutoff 25 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Hf 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion Hf 0.000000000000000 4.092615000000000 4.092615000000000 1 +ion Hf 4.092615000000000 0.000000000000000 4.092615000000000 1 +ion Hf 4.092615000000000 4.092615000000000 0.000000000000000 1 +ion C 0.000000000000000 0.000000000000000 4.092615000000000 1 +ion C 0.000000000000000 4.092615000000000 0.000000000000000 1 +ion C 4.092615000000000 0.000000000000000 0.000000000000000 1 +ion C 4.092615000000000 4.092615000000000 4.092615000000000 1 +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp +ion-species GBRV/$ID_pbe.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 7 7 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 8.185231000000000 0.000000000000000 0.000000000000000 \ + 0.000000000000000 8.185231000000000 0.000000000000000 \ + 0.000000000000000 0.000000000000000 8.185231000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 8.18523 0 0 ] +[ 0 8.18523 0 ] +[ 0 0 8.18523 ] +unit cell volume = 548.394 +G = +[ 0.767625 0 0 ] +[ 0 0.767625 0 ] +[ 0 0 0.767625 ] +Minimum fftbox size, Smin = [ 40 40 40 ] +Chosen fftbox size, S = [ 40 40 40 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': + Title: Hf. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -78.399178. 12 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -3.016121 + |510> occupation: 6 eigenvalue: -1.860466 + |600> occupation: 0 eigenvalue: -0.643057 + |610> occupation: 0 eigenvalue: -0.441591 + |520> occupation: 2 eigenvalue: -0.613878 + lMax: 3 lLocal: 3 QijEcut: 5 + 8 projectors sampled on a log grid with 679 points: + l: 0 eig: -3.016122 rCut: 1.5 + l: 0 eig: -0.643058 rCut: 1.5 + l: 0 eig: 1.000000 rCut: 1.5 + l: 1 eig: -1.860465 rCut: 1.6 + l: 1 eig: -0.441594 rCut: 1.6 + l: 2 eig: -0.613878 rCut: 1.75 + l: 2 eig: 1.000000 rCut: 1.75 + l: 3 eig: 1.000000 rCut: 2.3 + Partial core density with radius 1 + Transforming core density to a uniform radial grid of dG=0.02 with 1335 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1335 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1335 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': + Title: C. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -5.406344. 4 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.504890 + |210> occupation: 2 eigenvalue: -0.194356 + lMax: 1 lLocal: 2 QijEcut: 5 + 4 projectors sampled on a log grid with 503 points: + l: 0 eig: -0.504890 rCut: 1.3 + l: 0 eig: 0.000000 rCut: 1.3 + l: 1 eig: -0.194357 rCut: 1.3 + l: 1 eig: 0.000000 rCut: 1.3 + Partial core density with radius 1.1 + Transforming core density to a uniform radial grid of dG=0.02 with 1335 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1335 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1335 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.30 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 7x7x7 to 343 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 686 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 3274.907 , ideal nbasis = 3274.137 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 7 0 0 ] +[ 0 7 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 57.2966 0 0 ] +[ 0 57.2966 0 ] +[ 0 0 57.2966 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] + C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] + +Initializing DFT-D2 calculator for fluid / solvation: + Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) + C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.309011 bohr. +Real space sum over 729 unit cells with max indices [ 4 4 4 ] +Reciprocal space sum over 3375 terms with max indices [ 7 7 7 ] + +Computing DFT-D3 correction: +# coordination-number Hf 18.301 18.301 18.301 18.301 +# coordination-number C 6.202 6.202 6.202 6.202 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.037386 +EvdW_8 = -0.065663 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) +C pseudo-atom occupations: s ( 2 ) p ( 2 ) + FillingsUpdate: mu: +0.772454096 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00307 Tot: -0.00039 ] +LCAOMinimize: Iter: 0 F: -221.0597961819417208 |grad|_K: 1.384e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713053118 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00423 Tot: +0.00088 ] +LCAOMinimize: Iter: 1 F: -222.1441268841861927 |grad|_K: 1.809e-04 alpha: 3.767e-01 linmin: 3.106e-01 cgtest: -9.797e-01 t[s]: 29.17 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: +0.713053118 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00423 Tot: +0.00088 ] +LCAOMinimize: Iter: 2 F: -222.1441268841861927 |grad|_K: 1.809e-04 alpha: 0.000e+00 + FillingsUpdate: mu: +0.731483688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00400 Tot: -0.00001 ] +LCAOMinimize: Iter: 3 F: -222.1619759267109941 |grad|_K: 7.045e-06 alpha: 3.353e-01 linmin: -3.048e-01 cgtest: 3.815e-01 t[s]: 33.82 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.732268023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00405 Tot: -0.00002 ] +LCAOMinimize: Iter: 4 F: -222.1620333754617320 |grad|_K: 2.924e-06 alpha: 7.091e-01 linmin: 8.054e-04 cgtest: 4.487e-05 t[s]: 36.56 + FillingsUpdate: mu: +0.731988065 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00408 Tot: -0.00002 ] +LCAOMinimize: Iter: 5 F: -222.1620390191999093 |grad|_K: 1.792e-07 alpha: 4.044e-01 linmin: -5.487e-04 cgtest: 4.749e-03 t[s]: 39.30 + FillingsUpdate: mu: +0.731987070 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] +LCAOMinimize: Iter: 6 F: -222.1620390682278128 |grad|_K: 6.291e-08 alpha: 9.348e-01 linmin: 2.423e-05 cgtest: -3.746e-04 t[s]: 42.05 + FillingsUpdate: mu: +0.731987194 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] +LCAOMinimize: Iter: 7 F: -222.1620390699862071 |grad|_K: 3.309e-09 alpha: 2.721e-01 linmin: 1.829e-06 cgtest: 6.736e-04 t[s]: 44.78 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + +Correction to mu due to finite nuclear width = -0.0926353 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 45.32 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Hf 18.301 18.301 18.301 18.301 +# coordination-number C 6.202 6.202 6.202 6.202 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.037386 +EvdW_8 = -0.065663 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: +0.731987194 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] +ElecMinimize: Iter: 0 F: -222.162039069986207 |grad|_K: 3.435e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.721460193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -222.225868877326519 |grad|_K: 1.135e-05 alpha: 5.698e-01 linmin: 3.230e-04 t[s]: 50.63 + FillingsUpdate: mu: +0.723806783 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00216 Tot: -0.00004 ] + SubspaceRotationAdjust: set factor to 1.06 +ElecMinimize: Iter: 2 F: -222.232123299147958 |grad|_K: 5.341e-06 alpha: 5.117e-01 linmin: 1.359e-04 t[s]: 53.98 + FillingsUpdate: mu: +0.722487824 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00121 Tot: -0.00004 ] + SubspaceRotationAdjust: set factor to 1.29 +ElecMinimize: Iter: 3 F: -222.233617701533120 |grad|_K: 2.486e-06 alpha: 5.536e-01 linmin: 5.425e-04 t[s]: 57.33 + FillingsUpdate: mu: +0.722675580 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00060 Tot: -0.00004 ] + SubspaceRotationAdjust: set factor to 1.35 +ElecMinimize: Iter: 4 F: -222.233929898159374 |grad|_K: 1.277e-06 alpha: 5.386e-01 linmin: 1.854e-04 t[s]: 60.68 + FillingsUpdate: mu: +0.722699779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00033 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 1.35 +ElecMinimize: Iter: 5 F: -222.233995228188093 |grad|_K: 7.075e-07 alpha: 4.242e-01 linmin: 2.517e-05 t[s]: 64.05 + FillingsUpdate: mu: +0.722648725 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00018 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 1.45 +ElecMinimize: Iter: 6 F: -222.234018061255512 |grad|_K: 3.788e-07 alpha: 4.807e-01 linmin: 4.450e-05 t[s]: 67.39 + FillingsUpdate: mu: +0.722717279 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.5 +ElecMinimize: Iter: 7 F: -222.234025718041522 |grad|_K: 2.104e-07 alpha: 5.621e-01 linmin: -2.787e-05 t[s]: 70.74 + FillingsUpdate: mu: +0.722721621 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00005 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.48 +ElecMinimize: Iter: 8 F: -222.234028172375162 |grad|_K: 1.233e-07 alpha: 5.835e-01 linmin: -1.229e-05 t[s]: 74.10 + FillingsUpdate: mu: +0.722684008 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.52 +ElecMinimize: Iter: 9 F: -222.234029045948205 |grad|_K: 7.434e-08 alpha: 6.052e-01 linmin: 1.137e-06 t[s]: 77.47 + FillingsUpdate: mu: +0.722710464 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.43 +ElecMinimize: Iter: 10 F: -222.234029365244652 |grad|_K: 4.953e-08 alpha: 6.085e-01 linmin: 9.168e-07 t[s]: 80.82 + FillingsUpdate: mu: +0.722707776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.51 +ElecMinimize: Iter: 11 F: -222.234029486509542 |grad|_K: 3.253e-08 alpha: 5.206e-01 linmin: 3.227e-07 t[s]: 84.17 + FillingsUpdate: mu: +0.722701519 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.54 +ElecMinimize: Iter: 12 F: -222.234029536502902 |grad|_K: 1.911e-08 alpha: 4.976e-01 linmin: 3.825e-07 t[s]: 87.53 + FillingsUpdate: mu: +0.722707658 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.46 +ElecMinimize: Iter: 13 F: -222.234029557237108 |grad|_K: 1.086e-08 alpha: 5.981e-01 linmin: -4.547e-07 t[s]: 90.91 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.674e-05 +Vacuum energy after initial minimize, F = -222.234029557237108 + + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 99.76 + FillingsUpdate: mu: +0.395995027 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -222.234029607432774 |grad|_K: 5.167e-09 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 102.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 103.17 + FillingsUpdate: mu: +0.393440182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.05 +ElecMinimize: Iter: 1 F: -222.234029608508962 |grad|_K: 2.414e-09 alpha: 4.242e-01 linmin: 1.028e-10 t[s]: 104.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 105.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 106.55 + FillingsUpdate: mu: +0.396011470 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.812 +ElecMinimize: Iter: 2 F: -222.234029608787381 |grad|_K: 1.441e-09 alpha: 5.031e-01 linmin: -1.892e-09 t[s]: 107.99 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.160e-07 +Single-point solvation energy estimate, DeltaF = -0.000000051550273 + +Computing DFT-D3 correction: +# coordination-number Hf 18.301 18.301 18.301 18.301 +# coordination-number C 6.202 6.202 6.202 6.202 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.037386 +EvdW_8 = -0.065663 +# Lattice vectors: +R = +[ 8.18523 0 0 ] +[ 0 8.18523 0 ] +[ 0 0 8.18523 ] +unit cell volume = 548.394 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -0.00246925 -1.42456e-07 -1.22282e-06 ] +[ -1.42456e-07 -0.00246925 -1.22273e-06 ] +[ -1.22282e-06 -1.22273e-06 -0.00247002 ] + +# Ionic positions in cartesian coordinates: +ion Hf 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion Hf 0.000000000000000 4.092615000000000 4.092615000000000 1 +ion Hf 4.092615000000000 0.000000000000000 4.092615000000000 1 +ion Hf 4.092615000000000 4.092615000000000 0.000000000000000 1 +ion C 0.000000000000000 0.000000000000000 4.092615000000000 1 +ion C 0.000000000000000 4.092615000000000 0.000000000000000 1 +ion C 4.092615000000000 0.000000000000000 0.000000000000000 1 +ion C 4.092615000000000 4.092615000000000 4.092615000000000 1 + +# Forces in Cartesian coordinates: +force Hf -0.000000156011098 -0.000000144250825 -0.000000147284118 1 +force Hf -0.000000146031389 0.000000154054516 0.000000160916941 1 +force Hf 0.000000150499365 -0.000000157880658 0.000000166147481 1 +force Hf 0.000000159880706 0.000000162026951 -0.000000149640859 1 +force C -0.000000093975088 -0.000000087370655 0.000000086893571 1 +force C -0.000000074041392 0.000000098855368 -0.000000087483682 1 +force C 0.000000096373557 -0.000000089914444 -0.000000077790710 1 +force C 0.000000097783474 0.000000101506454 0.000000085636160 1 + +# Energy components: + A_diel = -0.0000000405040267 + Eewald = -204.8060192323239335 + EH = 21.4845608667072021 + Eloc = -29.2084155689725300 + Enl = -54.7416783738961286 + EvdW = -0.1030485828340691 + Exc = -159.7922063608591543 + Exc_core = 118.9077522843635109 + KE = 86.0250773337118630 +------------------------------------- + Etot = -222.2339776746072744 + TS = 0.0000519341801197 +------------------------------------- + F = -222.2340296087873810 + +LatticeMinimize: Iter: 0 F: -222.234029608787381 |grad|_K: 2.866e-01 t[s]: 114.50 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.127 +0.127 +0.127 +0.127 +# magnetic-moments Hf -0.000 -0.000 -0.000 -0.000 +# oxidation-state C -0.114 -0.114 -0.114 -0.114 +# magnetic-moments C +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 17.874 17.874 17.874 17.874 +# coordination-number C 6.132 6.132 6.132 6.132 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.035521 +EvdW_8 = -0.060800 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 116.07 + FillingsUpdate: mu: +0.312230561 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -222.299094697202520 |grad|_K: 4.992e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 118.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 119.47 + FillingsUpdate: mu: +0.326332454 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.06 +ElecMinimize: Iter: 1 F: -222.300604783362729 |grad|_K: 2.802e-06 alpha: 6.384e-01 linmin: 1.445e-06 t[s]: 120.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 121.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 122.83 + FillingsUpdate: mu: +0.322493591 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 2 F: -222.301026905758619 |grad|_K: 1.237e-06 alpha: 5.657e-01 linmin: 1.827e-05 t[s]: 124.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 125.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 126.20 + FillingsUpdate: mu: +0.322550003 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.1 +ElecMinimize: Iter: 3 F: -222.301105501207275 |grad|_K: 5.938e-07 alpha: 5.428e-01 linmin: 1.673e-06 t[s]: 127.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 128.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 129.60 + FillingsUpdate: mu: +0.323653209 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.11 +ElecMinimize: Iter: 4 F: -222.301125411167703 |grad|_K: 3.506e-07 alpha: 5.947e-01 linmin: 1.836e-06 t[s]: 131.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 131.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 132.97 + FillingsUpdate: mu: +0.321484571 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.18 +ElecMinimize: Iter: 5 F: -222.301130821196608 |grad|_K: 2.262e-07 alpha: 4.636e-01 linmin: 5.981e-09 t[s]: 134.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 135.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 136.33 + FillingsUpdate: mu: +0.322988896 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.21 +ElecMinimize: Iter: 6 F: -222.301133463932160 |grad|_K: 1.263e-07 alpha: 5.437e-01 linmin: -2.770e-07 t[s]: 137.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 138.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 139.70 + FillingsUpdate: mu: +0.322346388 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.19 +ElecMinimize: Iter: 7 F: -222.301134354553170 |grad|_K: 7.463e-08 alpha: 5.883e-01 linmin: 3.166e-08 t[s]: 141.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 141.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 143.10 + FillingsUpdate: mu: +0.322275006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.3 +ElecMinimize: Iter: 8 F: -222.301134648511578 |grad|_K: 4.041e-08 alpha: 5.558e-01 linmin: -8.324e-09 t[s]: 144.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 145.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 146.46 + FillingsUpdate: mu: +0.321493076 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.35 +ElecMinimize: Iter: 9 F: -222.301134745618668 |grad|_K: 2.183e-08 alpha: 6.263e-01 linmin: 3.712e-08 t[s]: 147.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 148.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 149.82 + FillingsUpdate: mu: +0.321741121 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.32 +ElecMinimize: Iter: 10 F: -222.301134770668824 |grad|_K: 1.332e-08 alpha: 5.535e-01 linmin: -4.728e-09 t[s]: 151.25 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.109e-07 + +Computing DFT-D3 correction: +# coordination-number Hf 17.874 17.874 17.874 17.874 +# coordination-number C 6.132 6.132 6.132 6.132 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.035521 +EvdW_8 = -0.060800 +# Lattice vectors: +R = +[ 8.35067 9.54428e-06 8.19266e-05 ] +[ 9.54428e-06 8.35067 8.19202e-05 ] +[ 8.19266e-05 8.19202e-05 8.35072 ] +unit cell volume = 582.326 + +# Strain tensor in Cartesian coordinates: +[ 0.0202114 1.16604e-06 1.00091e-05 ] +[ 1.16604e-06 0.0202114 1.00083e-05 ] +[ 1.00091e-05 1.00083e-05 0.0202177 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -0.00152778 -1.46411e-07 -1.19345e-06 ] +[ -1.46411e-07 -0.00152778 -1.19347e-06 ] +[ -1.19345e-06 -1.19347e-06 -0.00152794 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000163562865 -0.000000151889925 -0.000000155033803 1 +ion Hf 0.000045582069225 4.175373514333648 4.175399179653985 1 +ion Hf 4.175373511091145 0.000045566436115 4.175399188209508 1 +ion Hf 4.175337329488606 4.175337334513151 0.000081765966592 1 +ion C 0.000040863038361 0.000040866231873 4.175358144042556 1 +ion C 0.000004692202715 4.175332497926862 0.000040866068495 1 +ion C 4.175332492560044 0.000004675683931 0.000040879176641 1 +ion C 4.175378229447561 4.175378232861319 4.175440066162091 1 + +# Forces in Cartesian coordinates: +force Hf -0.000000030872743 -0.000000052623941 -0.000000049510354 1 +force Hf -0.000000056024247 0.000000048884739 0.000000050612260 1 +force Hf 0.000000064888352 -0.000000041052136 0.000000042366829 1 +force Hf 0.000000062721107 0.000000073417747 -0.000000059344494 1 +force C -0.000000046561451 -0.000000055272720 0.000000059474043 1 +force C -0.000000034827180 0.000000036042232 -0.000000055322111 1 +force C 0.000000051349721 -0.000000028386509 -0.000000037935291 1 +force C 0.000000042405115 0.000000045989344 0.000000031425878 1 + +# Energy components: + A_diel = -0.0000000421897881 + Eewald = -200.7482013518104225 + EH = 22.5996227601775495 + Eloc = -33.9949504699941230 + Enl = -54.6238285951832268 + EvdW = -0.0963209827898993 + Exc = -159.5171215996615501 + Exc_core = 118.9074278831665765 + KE = 85.1722914193842655 +------------------------------------- + Etot = -222.3010809789006146 + TS = 0.0000537917682045 +------------------------------------- + F = -222.3011347706688241 + +LatticeMinimize: Iter: 1 F: -222.301134770668824 |grad|_K: 1.883e-01 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 158.34 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.165 +0.165 +0.165 +0.165 +# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 +# oxidation-state C -0.152 -0.152 -0.152 -0.152 +# magnetic-moments C +0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 16.907 16.907 16.907 16.907 +# coordination-number C 5.994 5.994 5.994 5.994 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.032207 +EvdW_8 = -0.052536 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 159.90 + FillingsUpdate: mu: +0.243667248 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -222.351717019580235 |grad|_K: 8.709e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 162.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 163.31 + FillingsUpdate: mu: +0.248607363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.62 +ElecMinimize: Iter: 1 F: -222.356315669806776 |grad|_K: 4.811e-06 alpha: 6.391e-01 linmin: -1.304e-05 t[s]: 164.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 165.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 166.68 + FillingsUpdate: mu: +0.244620344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.01 +ElecMinimize: Iter: 2 F: -222.357315753257069 |grad|_K: 2.174e-06 alpha: 4.415e-01 linmin: -3.486e-05 t[s]: 168.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 168.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 170.04 + FillingsUpdate: mu: +0.245870348 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -222.357635665705345 |grad|_K: 1.204e-06 alpha: 7.106e-01 linmin: -1.021e-04 t[s]: 171.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 172.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 173.39 + FillingsUpdate: mu: +0.246037136 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.04 +ElecMinimize: Iter: 4 F: -222.357724241736918 |grad|_K: 6.317e-07 alpha: 6.426e-01 linmin: -1.749e-06 t[s]: 174.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 175.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 176.77 + FillingsUpdate: mu: +0.245787855 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.04 +ElecMinimize: Iter: 5 F: -222.357744730770065 |grad|_K: 4.302e-07 alpha: 5.407e-01 linmin: -3.362e-07 t[s]: 178.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 179.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 180.16 + FillingsUpdate: mu: +0.245647608 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.05 +ElecMinimize: Iter: 6 F: -222.357753356981192 |grad|_K: 2.734e-07 alpha: 4.908e-01 linmin: -3.424e-07 t[s]: 181.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 182.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 183.53 + FillingsUpdate: mu: +0.245693793 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 7 F: -222.357757934113920 |grad|_K: 1.538e-07 alpha: 6.449e-01 linmin: 6.381e-07 t[s]: 184.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 185.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 186.90 + FillingsUpdate: mu: +0.245926508 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 8 F: -222.357759353290220 |grad|_K: 8.508e-08 alpha: 6.315e-01 linmin: 3.160e-07 t[s]: 188.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 189.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 190.32 + FillingsUpdate: mu: +0.246019317 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 9 F: -222.357759744993245 |grad|_K: 4.926e-08 alpha: 5.698e-01 linmin: 2.619e-08 t[s]: 191.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 192.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 193.70 + FillingsUpdate: mu: +0.245500817 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.08 +ElecMinimize: Iter: 10 F: -222.357759875499170 |grad|_K: 3.069e-08 alpha: 5.663e-01 linmin: 1.748e-08 t[s]: 195.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 195.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 197.08 + FillingsUpdate: mu: +0.245383420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.1 +ElecMinimize: Iter: 11 F: -222.357759930653799 |grad|_K: 2.080e-08 alpha: 6.166e-01 linmin: -2.566e-08 t[s]: 198.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 199.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 200.49 + FillingsUpdate: mu: +0.245414228 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 12 F: -222.357759951069056 |grad|_K: 1.343e-08 alpha: 4.970e-01 linmin: -6.360e-08 t[s]: 201.94 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.037e-06 + +Computing DFT-D3 correction: +# coordination-number Hf 16.907 16.907 16.907 16.907 +# coordination-number C 5.994 5.994 5.994 5.994 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.032207 +EvdW_8 = -0.052536 +# Lattice vectors: +R = +[ 8.66917 4.09672e-05 0.000337858 ] +[ 4.09672e-05 8.66917 0.000337856 ] +[ 0.000337857 0.000337855 8.66925 ] +unit cell volume = 651.533 + +# Strain tensor in Cartesian coordinates: +[ 0.0591233 5.00502e-06 4.12765e-05 ] +[ 5.00502e-06 0.0591233 4.12763e-05 ] +[ 4.12764e-05 4.12762e-05 0.0591335 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -0.000222847 6.50394e-08 -5.75838e-07 ] +[ 6.50394e-08 -0.000222847 -5.75851e-07 ] +[ -5.75838e-07 -5.75851e-07 -0.000220719 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000272767601 -0.000000319193810 -0.000000294909383 1 +ion Hf 0.000189071197564 4.334752933069314 4.334794884706649 1 +ion Hf 4.334753031025212 0.000189115222088 4.334794865019554 1 +ion Hf 4.334604588068291 4.334604572742357 0.000337527914379 1 +ion C 0.000168667701918 0.000168655961282 4.334625912847407 1 +ion C 0.000020278289406 4.334583911328771 0.000168672608535 1 +ion C 4.334584007276237 0.000020292732533 0.000168737051630 1 +ion C 4.334773393342447 4.334773356522850 4.334963680031663 1 + +# Forces in Cartesian coordinates: +force Hf 0.000000020340782 0.000000025521198 0.000000009899876 1 +force Hf 0.000000019988706 -0.000000005750985 -0.000000002073622 1 +force Hf -0.000000002889045 0.000000016232919 -0.000000018485694 1 +force Hf -0.000000017144347 -0.000000020948566 0.000000022608809 1 +force C -0.000000002665864 0.000000023061497 -0.000000002717547 1 +force C -0.000000005127854 0.000000016746434 0.000000003142211 1 +force C -0.000000004797866 -0.000000033419865 -0.000000016407313 1 +force C 0.000000017593422 0.000000001029727 0.000000015710658 1 + +# Energy components: + A_diel = -0.0000002149175125 + Eewald = -193.3725440934978792 + EH = 24.7380977377243916 + Eloc = -42.8145458582961709 + Enl = -54.4336836351300803 + EvdW = -0.0847431171216909 + Exc = -159.0410807142179976 + Exc_core = 118.9068035152713492 + KE = 83.7440580910657815 +------------------------------------- + Etot = -222.3576382891199046 + TS = 0.0001216619491515 +------------------------------------- + F = -222.3577599510690561 + +LatticeMinimize: Iter: 2 F: -222.357759951069056 |grad|_K: 3.063e-02 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 209.12 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.232 +0.232 +0.232 +0.232 +# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 +# oxidation-state C -0.219 -0.219 -0.219 -0.219 +# magnetic-moments C +0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 16.684 16.684 16.684 16.684 +# coordination-number C 5.963 5.963 5.963 5.963 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031592 +EvdW_8 = -0.051052 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 210.67 + FillingsUpdate: mu: +0.378573759 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -222.359313879450809 |grad|_K: 1.549e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 212.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 214.09 + FillingsUpdate: mu: +0.374041015 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.32 +ElecMinimize: Iter: 1 F: -222.359458008818223 |grad|_K: 9.061e-07 alpha: 6.325e-01 linmin: 1.226e-07 t[s]: 215.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 216.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 217.47 + FillingsUpdate: mu: +0.373609345 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.941 +ElecMinimize: Iter: 2 F: -222.359497439307916 |grad|_K: 3.717e-07 alpha: 5.037e-01 linmin: 3.914e-06 t[s]: 218.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 219.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 220.88 + FillingsUpdate: mu: +0.374414994 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.04 +ElecMinimize: Iter: 3 F: -222.359506732075062 |grad|_K: 2.117e-07 alpha: 7.111e-01 linmin: -9.574e-08 t[s]: 222.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 223.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 224.25 + FillingsUpdate: mu: +0.375427758 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.1 +ElecMinimize: Iter: 4 F: -222.359509489817356 |grad|_K: 1.213e-07 alpha: 6.481e-01 linmin: -8.890e-08 t[s]: 225.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 226.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 227.63 + FillingsUpdate: mu: +0.375164820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.12 +ElecMinimize: Iter: 5 F: -222.359510229729494 |grad|_K: 7.925e-08 alpha: 5.299e-01 linmin: -1.520e-08 t[s]: 229.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 229.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 231.01 + FillingsUpdate: mu: +0.374304055 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.11 +ElecMinimize: Iter: 6 F: -222.359510526041362 |grad|_K: 4.915e-08 alpha: 4.969e-01 linmin: -8.108e-09 t[s]: 232.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 233.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 234.44 + FillingsUpdate: mu: +0.380523044 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.14 +ElecMinimize: Iter: 7 F: -222.359510673414661 |grad|_K: 3.113e-08 alpha: 6.423e-01 linmin: 2.201e-09 t[s]: 235.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 236.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 237.81 + FillingsUpdate: mu: +0.380711274 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.18 +ElecMinimize: Iter: 8 F: -222.359510725121595 |grad|_K: 1.796e-08 alpha: 5.618e-01 linmin: 6.500e-09 t[s]: 239.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 240.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 241.18 + FillingsUpdate: mu: +0.377699296 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.18 +ElecMinimize: Iter: 9 F: -222.359510743426682 |grad|_K: 9.175e-09 alpha: 5.976e-01 linmin: -1.921e-09 t[s]: 242.63 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.606e-07 + +Computing DFT-D3 correction: +# coordination-number Hf 16.684 16.684 16.684 16.684 +# coordination-number C 5.963 5.963 5.963 5.963 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031592 +EvdW_8 = -0.051052 +# Lattice vectors: +R = +[ 8.73161 2.23059e-05 0.000506417 ] +[ 2.23059e-05 8.73161 0.000506419 ] +[ 0.000506392 0.000506394 8.73108 ] +unit cell volume = 665.667 + +# Strain tensor in Cartesian coordinates: +[ 0.0667522 2.72514e-06 6.18696e-05 ] +[ 2.72514e-06 0.0667522 6.18699e-05 ] +[ 6.18665e-05 6.18668e-05 0.066687 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.8916e-05 7.07659e-09 -2.43114e-07 ] +[ 7.07659e-09 -2.89163e-05 -2.43065e-07 ] +[ -2.43114e-07 -2.43065e-07 -2.82934e-05 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000212785205 -0.000000240673953 -0.000000265547874 1 +ion Hf 0.000264078092667 4.366059604019387 4.365792896358148 1 +ion Hf 4.366059769436442 0.000264112931399 4.365792817553829 1 +ion Hf 4.365817666697819 4.365817579448448 0.000506138028225 1 +ion C 0.000252926516051 0.000253006899462 4.365539653759101 1 +ion C 0.000010918480862 4.365806378833152 0.000252947288367 1 +ion C 4.365806459615637 0.000010836546842 0.000252942421902 1 +ion C 4.366070871942628 4.366070720740035 4.366046020985004 1 + +# Forces in Cartesian coordinates: +force Hf 0.000000002501870 -0.000000003839660 0.000000012406448 1 +force Hf 0.000000004529756 0.000000002504595 -0.000000003913470 1 +force Hf -0.000000003496455 0.000000008753051 0.000000018359507 1 +force Hf 0.000000014033040 0.000000015088573 -0.000000003781455 1 +force C 0.000000000162167 -0.000000016993448 0.000000009765199 1 +force C -0.000000001888893 -0.000000005710945 -0.000000007850940 1 +force C 0.000000015050394 0.000000020268668 0.000000003648315 1 +force C -0.000000000537574 0.000000015179386 -0.000000002134848 1 + +# Energy components: + A_diel = -0.0000000342439802 + Eewald = -191.9941529385470460 + EH = 25.1542877188174927 + Eloc = -44.4810783815218898 + Enl = -54.4013482880358978 + EvdW = -0.0826438241860160 + Exc = -158.9556480674575880 + Exc_core = 118.9066830425155956 + KE = 83.4945267989487121 +------------------------------------- + Etot = -222.3593739737105466 + TS = 0.0001367697161400 +------------------------------------- + F = -222.3595107434266822 + +LatticeMinimize: Iter: 3 F: -222.359510743426682 |grad|_K: 4.044e-03 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 249.72 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.245 +0.245 +0.245 +0.245 +# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 +# oxidation-state C -0.232 -0.232 -0.232 -0.232 +# magnetic-moments C +0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 16.650 16.650 16.650 16.650 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031503 +EvdW_8 = -0.050838 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 251.28 + FillingsUpdate: mu: +0.360951312 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -222.359538143981922 |grad|_K: 2.250e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 253.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 254.69 + FillingsUpdate: mu: +0.359149579 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.41 +ElecMinimize: Iter: 1 F: -222.359541153942587 |grad|_K: 1.314e-07 alpha: 6.262e-01 linmin: 2.228e-08 t[s]: 256.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 256.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 258.11 + FillingsUpdate: mu: +0.361700172 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.938 +ElecMinimize: Iter: 2 F: -222.359541947806548 |grad|_K: 5.374e-08 alpha: 4.837e-01 linmin: 5.771e-07 t[s]: 259.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 260.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 261.49 + FillingsUpdate: mu: +0.368640792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.997 +ElecMinimize: Iter: 3 F: -222.359542152596902 |grad|_K: 3.096e-08 alpha: 7.472e-01 linmin: -3.667e-09 t[s]: 262.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 263.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 264.88 + FillingsUpdate: mu: +0.367101558 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.98 +ElecMinimize: Iter: 4 F: -222.359542210338986 |grad|_K: 1.765e-08 alpha: 6.343e-01 linmin: 1.704e-09 t[s]: 266.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 267.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 268.26 + FillingsUpdate: mu: +0.360916440 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.888 +ElecMinimize: Iter: 5 F: -222.359542225966351 |grad|_K: 1.126e-08 alpha: 5.283e-01 linmin: -8.613e-09 t[s]: 269.74 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.008e-07 + +Computing DFT-D3 correction: +# coordination-number Hf 16.650 16.650 16.650 16.650 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031503 +EvdW_8 = -0.050838 +# Lattice vectors: +R = +[ 8.74076 1.99991e-05 0.000587402 ] +[ 1.99991e-05 8.74076 0.000587388 ] +[ 0.00058737 0.000587356 8.74002 ] +unit cell volume = 667.746 + +# Strain tensor in Cartesian coordinates: +[ 0.0678702 2.44332e-06 7.17637e-05 ] +[ 2.44332e-06 0.0678702 7.17619e-05 ] +[ 7.17597e-05 7.1758e-05 0.0677797 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.70246e-06 1.0044e-08 -1.76326e-07 ] +[ 1.0044e-08 -1.70271e-06 -1.76362e-07 ] +[ -1.76326e-07 -1.76362e-07 -1.52683e-06 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000217727565 -0.000000272439435 -0.000000230607623 1 +ion Hf 0.000303419991629 4.370675429041593 4.370305280597720 1 +ion Hf 4.370675534739616 0.000303460632444 4.370305295552123 1 +ion Hf 4.370391853426870 4.370391815183388 0.000587080906041 1 +ion C 0.000293405060347 0.000293408895074 4.370011609681007 1 +ion C 0.000009743229514 4.370381687867564 0.000293385329580 1 +ion C 4.370381803647501 0.000009744222043 0.000293432937896 1 +ion C 4.370685495143340 4.370685441109170 4.370598901223796 1 + +# Forces in Cartesian coordinates: +force Hf -0.000000000523634 0.000000009476383 -0.000000005837429 1 +force Hf 0.000000012946733 0.000000012599692 -0.000000001159241 1 +force Hf 0.000000007779635 -0.000000000735613 -0.000000000596021 1 +force Hf 0.000000004310841 -0.000000005898654 0.000000007332535 1 +force C 0.000000004928863 0.000000003946478 -0.000000001845094 1 +force C -0.000000004395886 0.000000012761551 0.000000013745533 1 +force C 0.000000002829400 0.000000000087775 -0.000000004727148 1 +force C 0.000000007844987 0.000000005789103 0.000000008170730 1 + +# Energy components: + A_diel = -0.0000000310867839 + Eewald = -191.7946639844369372 + EH = 25.2150572078592745 + Eloc = -44.7229292006874317 + Enl = -54.3967776658142910 + EvdW = -0.0823412079835140 + Exc = -158.9434090063687677 + Exc_core = 118.9066668032456562 + KE = 83.4589933763491842 +------------------------------------- + Etot = -222.3594037089235655 + TS = 0.0001385170427945 +------------------------------------- + F = -222.3595422259663508 + +LatticeMinimize: Iter: 4 F: -222.359542225966351 |grad|_K: 2.344e-04 alpha: 1.000e+00 linmin: -9.928e-01 t[s]: 276.90 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.246 +0.246 +0.246 +0.246 +# magnetic-moments Hf +0.000 +0.000 +0.000 +0.000 +# oxidation-state C -0.234 -0.233 -0.234 -0.234 +# magnetic-moments C +0.000 +0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 16.649 16.649 16.649 16.649 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031498 +EvdW_8 = -0.050826 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 278.49 + FillingsUpdate: mu: +0.363539203 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -222.359542333553748 |grad|_K: 1.793e-08 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 280.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 281.99 + FillingsUpdate: mu: +0.359420051 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 1 F: -222.359542345843181 |grad|_K: 9.168e-09 alpha: 4.024e-01 linmin: -5.186e-08 t[s]: 283.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 284.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 285.37 + FillingsUpdate: mu: +0.359522535 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.723 +ElecMinimize: Iter: 2 F: -222.359542350891530 |grad|_K: 4.600e-09 alpha: 6.323e-01 linmin: -9.914e-08 t[s]: 286.82 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.856e-08 + +Computing DFT-D3 correction: +# coordination-number Hf 16.649 16.649 16.649 16.649 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031498 +EvdW_8 = -0.050826 +# Lattice vectors: +R = +[ 8.7413 1.6619e-05 0.00064683 ] +[ 1.6619e-05 8.7413 0.000646828 ] +[ 0.000646799 0.000646797 8.7405 ] +unit cell volume = 667.865 + +# Strain tensor in Cartesian coordinates: +[ 0.0679361 2.03036e-06 7.9024e-05 ] +[ 2.03036e-06 0.0679361 7.90238e-05 ] +[ 7.90202e-05 7.902e-05 0.0678385 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.63498e-07 5.81406e-09 -9.78105e-08 ] +[ 5.81406e-09 -1.63713e-07 -9.78095e-08 ] +[ -9.78105e-08 -9.78095e-08 -9.38024e-08 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000237044624 -0.000000254134477 -0.000000260541125 1 +ion Hf 0.000331476494732 4.370975095875225 4.370575329694990 1 +ion Hf 4.370975135317167 0.000331469104269 4.370575340701976 1 +ion Hf 4.370660036683621 4.370660000437031 0.000646537020412 1 +ion C 0.000323120615229 0.000323125643126 4.370251935554797 1 +ion C 0.000008018836188 4.370651635517071 0.000323151820434 1 +ion C 4.370651671253455 0.000008036029929 0.000323121796136 1 +ion C 4.370983405872497 4.370983391449005 4.370898700914454 1 + +# Forces in Cartesian coordinates: +force Hf 0.000000001379478 0.000000007591333 0.000000000137413 1 +force Hf 0.000000004177376 0.000000006721171 0.000000000045494 1 +force Hf 0.000000003398808 0.000000005017143 0.000000002392661 1 +force Hf 0.000000000945018 -0.000000000599303 0.000000001653421 1 +force C 0.000000003331262 0.000000002201509 0.000000002419144 1 +force C 0.000000004383419 -0.000000003326048 -0.000000003710925 1 +force C 0.000000007202433 0.000000004515077 0.000000000706939 1 +force C 0.000000000893180 0.000000002193893 0.000000001027917 1 + +# Energy components: + A_diel = -0.0000000309262255 + Eewald = -191.7832523969109957 + EH = 25.2185615577279840 + Eloc = -44.7367775387542466 + Enl = -54.3965387316494926 + EvdW = -0.0823239044291002 + Exc = -158.9427130821189280 + Exc_core = 118.9066658684398021 + KE = 83.4569744984497959 +------------------------------------- + Etot = -222.3594037601713751 + TS = 0.0001385907201428 +------------------------------------- + F = -222.3595423508915303 + +LatticeMinimize: Iter: 5 F: -222.359542350891530 |grad|_K: 2.589e-05 alpha: 1.000e+00 linmin: -8.486e-01 t[s]: 293.83 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.247 +0.247 +0.247 +0.247 +# magnetic-moments Hf -0.000 -0.000 +0.000 -0.000 +# oxidation-state C -0.234 -0.234 -0.234 -0.234 +# magnetic-moments C +0.000 +0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 16.648 16.648 16.648 16.648 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031498 +EvdW_8 = -0.050825 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 295.38 + FillingsUpdate: mu: +0.359573201 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -222.359542353467816 |grad|_K: 5.160e-09 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 297.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 298.80 + FillingsUpdate: mu: +0.357976346 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.601 +ElecMinimize: Iter: 1 F: -222.359542354483267 |grad|_K: 2.016e-09 alpha: 4.014e-01 linmin: -3.169e-06 t[s]: 300.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 301.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 302.17 + FillingsUpdate: mu: +0.358767988 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.624 +ElecMinimize: Iter: 2 F: -222.359542354746850 |grad|_K: 1.277e-09 alpha: 6.761e-01 linmin: -1.315e-06 t[s]: 303.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.747e-08 + +Computing DFT-D3 correction: +# coordination-number Hf 16.648 16.648 16.648 16.648 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031498 +EvdW_8 = -0.050825 +# Lattice vectors: +R = +[ 8.74136 1.46017e-05 0.000680805 ] +[ 1.46017e-05 8.74136 0.000680802 ] +[ 0.000680775 0.000680773 8.74053 ] +unit cell volume = 667.876 + +# Strain tensor in Cartesian coordinates: +[ 0.0679426 1.78391e-06 8.31748e-05 ] +[ 1.78391e-06 0.0679426 8.31745e-05 ] +[ 8.31712e-05 8.31709e-05 0.067842 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -7.8011e-08 3.34243e-09 -5.5445e-08 ] +[ 3.34243e-09 -7.78973e-08 -5.53579e-08 ] +[ -5.5445e-08 -5.53579e-08 -5.17006e-08 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000244350877 -0.000000235966726 -0.000000262289947 1 +ion Hf 0.000347459101582 4.371018683226609 4.370606777337351 1 +ion Hf 4.371018671527632 0.000347455658551 4.370606797896571 1 +ion Hf 4.370685567020687 4.370685562721551 0.000680517501112 1 +ion C 0.000340108522546 0.000340109565805 4.370266404656395 1 +ion C 0.000007014915717 4.370678195452665 0.000340122623384 1 +ion C 4.370678235244556 0.000007033307455 0.000340110527201 1 +ion C 4.371025923428130 4.371025952099859 4.370947140642005 1 + +# Forces in Cartesian coordinates: +force Hf 0.000000004544901 0.000000001632361 0.000000000968687 1 +force Hf 0.000000003862626 0.000000002639516 0.000000001426635 1 +force Hf 0.000000003661957 0.000000004950466 0.000000000297487 1 +force Hf 0.000000003003861 0.000000004811429 -0.000000000323347 1 +force C 0.000000006685507 0.000000006496822 -0.000000003226512 1 +force C 0.000000004428396 0.000000007607479 -0.000000000226469 1 +force C 0.000000003706315 -0.000000001648354 0.000000001834051 1 +force C 0.000000005858451 0.000000000531139 0.000000007367986 1 + +# Energy components: + A_diel = -0.0000000309094278 + Eewald = -191.7822637495885942 + EH = 25.2187886038344367 + Eloc = -44.7378986603677831 + Enl = -54.3964586018906857 + EvdW = -0.0823224054329827 + Exc = -158.9426314472692638 + Exc_core = 118.9066657781638270 + KE = 83.4567167708445794 +------------------------------------- + Etot = -222.3594037426159389 + TS = 0.0001386121309179 +------------------------------------- + F = -222.3595423547468499 + +LatticeMinimize: Iter: 6 F: -222.359542354746850 |grad|_K: 1.344e-05 alpha: 1.000e+00 linmin: -9.979e-01 t[s]: 310.20 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.247 +0.247 +0.247 +0.247 +# magnetic-moments Hf -0.000 -0.000 +0.000 -0.000 +# oxidation-state C -0.234 -0.234 -0.234 -0.234 +# magnetic-moments C +0.000 +0.000 +0.000 -0.000 + + +Dumping 'fillings' ... done +Dumping 'wfns' ... done +Dumping 'fluidState' ... done +Dumping 'ionpos' ... done +Dumping 'force' ... done +Dumping 'lattice' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'V_fluidTot' ... done +Dumping 'eigenvals' ... done +Dumping 'bandProjections' ... done +Dumping 'eigStats' ... + eMin: -1.878213 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.357956 at state 35 ( [ +0.000000 -0.285714 +0.000000 ] spin 1 ) + mu : +0.358768 + LUMO: +0.359327 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.596252 at state 342 ( [ -0.142857 -0.142857 -0.142857 ] spin 1 ) + HOMO-LUMO gap: +0.001372 + Optical gap : +0.019955 at state 7 ( [ +0.000000 +0.142857 +0.000000 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'nbound' ... done +Dumping 'kPts' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Tue Apr 2 13:06:43 2024 (Duration: 0-0:05:14.92) +Done! + +PROFILER: augmentDensityGrid 0.002453 +/- 0.001717 s, 264 calls, 0.647710 s total +PROFILER: augmentDensityGridGrad 0.025851 +/- 0.011044 s, 158 calls, 4.084398 s total +PROFILER: augmentDensitySpherical 0.000371 +/- 0.000160 s, 45144 calls, 16.735371 s total +PROFILER: augmentDensitySphericalGrad 0.000415 +/- 0.000174 s, 33176 calls, 13.780831 s total +PROFILER: augmentOverlap 0.000244 +/- 0.000141 s, 97816 calls, 23.885533 s total +PROFILER: ColumnBundle::randomize 0.000310 +/- 0.000007 s, 171 calls, 0.053018 s total +PROFILER: diagouterI 0.001183 +/- 0.000216 s, 23085 calls, 27.299472 s total +PROFILER: EdensityAndVscloc 0.009074 +/- 0.003702 s, 133 calls, 1.206800 s total +PROFILER: EnlAndGrad 0.000671 +/- 0.000101 s, 49250 calls, 33.025529 s total +PROFILER: ExCorrCommunication 0.000660 +/- 0.001208 s, 933 calls, 0.615409 s total +PROFILER: ExCorrFunctional 0.000061 +/- 0.000106 s, 169 calls, 0.010293 s total +PROFILER: ExCorrTotal 0.003962 +/- 0.002855 s, 169 calls, 0.669629 s total +PROFILER: Idag_DiagV_I 0.002135 +/- 0.000532 s, 15391 calls, 32.856472 s total +PROFILER: initWeights 0.101311 +/- 0.000000 s, 1 calls, 0.101311 s total +PROFILER: inv(matrix) 0.000221 +/- 0.000064 s, 21033 calls, 4.644384 s total +PROFILER: matrix::diagonalize 0.001036 +/- 0.000609 s, 37965 calls, 39.345653 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 343446 calls, 2.983066 s total +PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000390 s, 23086 calls, 4.700715 s total +PROFILER: RadialFunctionR::transform 0.004136 +/- 0.007337 s, 113 calls, 0.467328 s total +PROFILER: reduceKmesh 0.000003 +/- 0.000000 s, 1 calls, 0.000003 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.079528 +/- 0.010108 s, 22 calls, 1.749610 s total +PROFILER: WavefunctionDrag 0.625887 +/- 0.081402 s, 7 calls, 4.381211 s total +PROFILER: Y*M 0.000020 +/- 0.000004 s, 227261 calls, 4.547919 s total +PROFILER: Y1^Y2 0.000030 +/- 0.000079 s, 177677 calls, 5.281989 s total + +MEMUSAGE: ColumnBundle 1.497081 GB +MEMUSAGE: complexScalarFieldTilde 0.000954 GB +MEMUSAGE: IndexArrays 0.033477 GB +MEMUSAGE: matrix 0.126654 GB +MEMUSAGE: misc 0.001647 GB +MEMUSAGE: ScalarField 0.013828 GB +MEMUSAGE: ScalarFieldTilde 0.011015 GB +MEMUSAGE: Total 1.573260 GB diff --git a/tests/files/io/jdftx/test_jdftx_out_files/noeigstats.out b/tests/files/io/jdftx/test_jdftx_out_files/noeigstats.out new file mode 100644 index 00000000000..560a6787d36 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/noeigstats.out @@ -0,0 +1,556 @@ + +*************** JDFTx 1.7.0 *************** + +Start date and time: Wed Sep 25 17:32:00 2024 +Executable jdftx with command-line: -i init.in -o jdftx.out +Running on hosts (process indices): 753d3a41aa19 (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 10 threads, 0 GPUs + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End State Dtot +dump-name jdftx.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 5.000000 no +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 +ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion-species /usr/local/share/jdftx/pseudopotentials/GBRV/$ID_pbe_v1.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 1 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 6.328500573514000 2.109500191171000 0.000000000000000 \ + 0.000000000000000 5.966567560367000 0.000000000000000 \ + 3.653761509685000 3.653761509685000 7.307523019371000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.3285 2.1095 0 ] +[ 0 5.96657 0 ] +[ 3.65376 3.65376 7.30752 ] +unit cell volume = 275.928 +G = +[ 0.992839 -0.351022 0 ] +[ 0 1.05307 0 ] +[ -0.49642 -0.351022 0.859824 ] +Minimum fftbox size, Smin = [ 36 36 36 ] +Chosen fftbox size, S = [ 36 36 36 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.3285 2.1095 0 ] +[ 0 5.96657 0 ] +[ 3.65376 3.65376 7.30752 ] +unit cell volume = 275.928 +G = +[ 0.992839 -0.351022 0 ] +[ 0 1.05307 0 ] +[ -0.49642 -0.351022 0.859824 ] +Minimum fftbox size, Smin = [ 32 32 32 ] +Chosen fftbox size, S = [ 32 32 32 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.397384 + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/si_pbe_v1.uspp': + Title: Si. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -4.599342. 4 valence electrons in orbitals: + |300> occupation: 2 eigenvalue: -0.397366 + |310> occupation: 2 eigenvalue: -0.149981 + lMax: 2 lLocal: 3 QijEcut: 5 + 6 projectors sampled on a log grid with 627 points: + l: 0 eig: -0.397364 rCut: 1.6 + l: 0 eig: 1.000000 rCut: 1.6 + l: 1 eig: -0.149982 rCut: 1.6 + l: 1 eig: 1.000000 rCut: 1.6 + l: 2 eig: -0.100000 rCut: 1.7 + l: 2 eig: 0.100000 rCut: 1.7 + Partial core density with radius 1.45 + Transforming core density to a uniform radial grid of dG=0.02 with 1820 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1820 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1820 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.70 bohrs. + +Initialized 1 species with 2 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 8.000000 nBands: 8 nStates: 2 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 1243.000 , ideal nbasis = 1178.785 + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Si: sqrtQ[a0]: 4.883 Rcov[a0]: 1.965 CN: [ 0.00 0.95 1.94 2.94 3.87 ] + +Initializing DFT-D2 calculator for fluid / solvation: + Si: C6: 160.10 Eh-a0^6 R0: 3.243 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.346852 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +Computing DFT-D3 correction: +# coordination-number Si 3.924 3.924 +# diagonal-C6 Si 151.07 151.07 +EvdW_6 = -0.004790 +EvdW_8 = -0.005917 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Si pseudo-atom occupations: s ( 2 ) p ( 2 ) + FillingsUpdate: mu: +0.307011178 nElectrons: 8.000000 magneticMoment: [ Abs: 5.84730 Tot: +5.84730 ] +LCAOMinimize: Iter: 0 F: -7.1149079126606809 |grad|_K: 1.463e-02 alpha: 1.000e+00 + FillingsUpdate: mu: +0.304825667 nElectrons: 8.000000 magneticMoment: [ Abs: 5.99989 Tot: +5.99989 ] +LCAOMinimize: Iter: 1 F: -7.1172863468691752 |grad|_K: 7.459e-03 alpha: 4.371e-01 linmin: 1.363e-01 cgtest: 3.770e-01 t[s]: 2.06 + FillingsUpdate: mu: +0.303285640 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 2 F: -7.1183957897465149 |grad|_K: 7.850e-04 alpha: 2.309e-01 linmin: -6.490e-02 cgtest: 2.833e-01 t[s]: 2.42 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.926354e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.077906e+00. + FillingsUpdate: mu: +0.303235463 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 3 F: -7.1184561337198815 |grad|_K: 4.786e-04 alpha: 6.744e-01 linmin: -4.454e-02 cgtest: 6.133e-01 t[s]: 3.11 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.302909025 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 4 F: -7.1184910067351064 |grad|_K: 4.879e-04 alpha: 1.964e+00 linmin: 3.765e-03 cgtest: -2.424e-01 t[s]: 3.62 + FillingsUpdate: mu: +0.302829497 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 5 F: -7.1184958382970835 |grad|_K: 2.815e-04 alpha: 2.213e-01 linmin: -3.622e-02 cgtest: 6.250e-01 t[s]: 3.99 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.639878e-01. + FillingsUpdate: mu: +0.302728749 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 6 F: -7.1185023312887203 |grad|_K: 2.518e-04 alpha: 1.049e+00 linmin: 3.568e-03 cgtest: -9.609e-02 t[s]: 4.57 + FillingsUpdate: mu: +0.302689798 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 7 F: -7.1185045761226693 |grad|_K: 1.137e-04 alpha: 4.487e-01 linmin: -4.021e-03 cgtest: 4.258e-01 t[s]: 4.89 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.346183e+00. + FillingsUpdate: mu: +0.302664006 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 8 F: -7.1185060533855244 |grad|_K: 1.212e-04 alpha: 1.405e+00 linmin: -3.870e-04 cgtest: -1.739e-02 t[s]: 5.27 + FillingsUpdate: mu: +0.302618844 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 9 F: -7.1185068729957841 |grad|_K: 1.068e-04 alpha: 6.658e-01 linmin: -7.706e-04 cgtest: -3.369e-02 t[s]: 5.53 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.997375e+00. + FillingsUpdate: mu: +0.302419492 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 10 F: -7.1185091688867130 |grad|_K: 2.673e-04 alpha: 2.402e+00 linmin: -2.998e-03 cgtest: 4.000e-03 t[s]: 5.88 + FillingsUpdate: mu: +0.302236311 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 11 F: -7.1185134611418350 |grad|_K: 9.921e-05 alpha: 4.186e-01 linmin: -6.494e-02 cgtest: 4.267e-02 t[s]: 6.13 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.255908e+00. + FillingsUpdate: mu: +0.302137515 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 12 F: -7.1185153634825902 |grad|_K: 2.440e-04 alpha: 1.485e+00 linmin: 1.494e-03 cgtest: -3.476e-01 t[s]: 6.47 + FillingsUpdate: mu: +0.302082173 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 13 F: -7.1185164794395703 |grad|_K: 3.314e-04 alpha: 1.566e-01 linmin: -7.084e-03 cgtest: 9.715e-01 t[s]: 6.73 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.698289e-01. + FillingsUpdate: mu: +0.302040808 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 14 F: -7.1185220483059908 |grad|_K: 2.696e-04 alpha: 5.489e-01 linmin: 5.155e-03 cgtest: -5.703e-01 t[s]: 7.06 + FillingsUpdate: mu: +0.302055174 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 15 F: -7.1185253030778419 |grad|_K: 5.130e-04 alpha: 7.312e-01 linmin: 1.300e-02 cgtest: 7.362e-01 t[s]: 7.31 + FillingsUpdate: mu: +0.302073970 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 16 F: -7.1185286734726958 |grad|_K: 4.184e-04 alpha: 1.814e-01 linmin: -4.280e-03 cgtest: 9.118e-01 t[s]: 7.57 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.302021752 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 17 F: -7.1185341453599733 |grad|_K: 2.666e-04 alpha: 3.816e-01 linmin: -2.553e-03 cgtest: 5.502e-02 t[s]: 7.82 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.144944e+00. + FillingsUpdate: mu: +0.302081568 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 18 F: -7.1185409817553289 |grad|_K: 3.312e-04 alpha: 1.165e+00 linmin: 9.976e-04 cgtest: -6.282e-02 t[s]: 8.15 + FillingsUpdate: mu: +0.302108416 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 19 F: -7.1185435850292924 |grad|_K: 1.451e-04 alpha: 2.984e-01 linmin: -1.732e-04 cgtest: 1.046e-01 t[s]: 8.41 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.952256e-01. + FillingsUpdate: mu: +0.302184113 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 20 F: -7.1185473018135665 |grad|_K: 2.556e-04 alpha: 2.087e+00 linmin: -2.225e-03 cgtest: -3.901e-04 t[s]: 8.74 + FillingsUpdate: mu: +0.302387367 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 21 F: -7.1185520507328448 |grad|_K: 3.399e-04 alpha: 9.074e-01 linmin: 1.527e-03 cgtest: -1.124e-01 t[s]: 8.98 + FillingsUpdate: mu: +0.302607865 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 22 F: -7.1185568708525198 |grad|_K: 3.011e-04 alpha: 5.269e-01 linmin: -5.814e-04 cgtest: 4.381e-01 t[s]: 9.23 + FillingsUpdate: mu: +0.302662344 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 23 F: -7.1185617271840691 |grad|_K: 1.505e-04 alpha: 6.613e-01 linmin: 6.690e-04 cgtest: 2.599e-02 t[s]: 9.48 + FillingsUpdate: mu: +0.302681855 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 24 F: -7.1185627499713755 |grad|_K: 7.692e-05 alpha: 5.608e-01 linmin: 1.834e-04 cgtest: 3.309e-02 t[s]: 9.74 + FillingsUpdate: mu: +0.302681900 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 25 F: -7.1185628961628513 |grad|_K: 4.204e-05 alpha: 3.055e-01 linmin: -5.551e-05 cgtest: 1.320e-03 t[s]: 10.00 + FillingsUpdate: mu: +0.302673319 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 26 F: -7.1185630060545053 |grad|_K: 2.900e-05 alpha: 7.716e-01 linmin: 7.719e-04 cgtest: -4.340e-03 t[s]: 10.35 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + +Correction to mu due to finite nuclear width = -0.028767 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 12.04 + + +Computing DFT-D3 correction: +# coordination-number Si 3.924 3.924 +# diagonal-C6 Si 151.07 151.07 +EvdW_6 = -0.004790 +EvdW_8 = -0.005917 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: +0.302673322 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -7.118563006054552 |grad|_K: 1.883e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.286487261 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00026 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -7.241296219051419 |grad|_K: 6.391e-04 alpha: 1.745e+00 linmin: 4.922e-03 t[s]: 12.71 +ElecMinimize: Step increased F by 3.060576e-02, reducing alpha to 4.335610e-01. + FillingsUpdate: mu: +0.274271152 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00036 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.7 +ElecMinimize: Iter: 2 F: -7.260274864658370 |grad|_K: 7.353e-04 alpha: 4.336e-01 linmin: -2.681e-01 t[s]: 13.27 + FillingsUpdate: mu: +0.271156994 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00050 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.675 +ElecMinimize: Iter: 3 F: -7.265739952961672 |grad|_K: 2.351e-04 alpha: 2.702e-01 linmin: -3.735e-02 t[s]: 13.60 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.107346e-01. + FillingsUpdate: mu: +0.271550648 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00035 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.632 +ElecMinimize: Iter: 4 F: -7.267524192793697 |grad|_K: 1.584e-04 alpha: 1.252e+00 linmin: -6.035e-04 t[s]: 14.01 + FillingsUpdate: mu: +0.272221597 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00019 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.638 +ElecMinimize: Iter: 5 F: -7.268258698538252 |grad|_K: 1.064e-04 alpha: 1.444e+00 linmin: 1.015e-04 t[s]: 14.30 + FillingsUpdate: mu: +0.272389997 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.626 +ElecMinimize: Iter: 6 F: -7.268577536050005 |grad|_K: 8.548e-05 alpha: 1.415e+00 linmin: 3.068e-04 t[s]: 14.60 + FillingsUpdate: mu: +0.272485744 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.581 +ElecMinimize: Iter: 7 F: -7.268787309123969 |grad|_K: 6.777e-05 alpha: 1.447e+00 linmin: 1.221e-04 t[s]: 14.89 + FillingsUpdate: mu: +0.272661890 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00003 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.575 +ElecMinimize: Iter: 8 F: -7.268896007632874 |grad|_K: 4.366e-05 alpha: 1.193e+00 linmin: -2.559e-04 t[s]: 15.18 + FillingsUpdate: mu: +0.272860488 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00003 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.577 +ElecMinimize: Iter: 9 F: -7.268948385062250 |grad|_K: 3.453e-05 alpha: 1.372e+00 linmin: -9.890e-05 t[s]: 15.48 + FillingsUpdate: mu: +0.272910081 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.561 +ElecMinimize: Iter: 10 F: -7.268991024808239 |grad|_K: 3.644e-05 alpha: 1.783e+00 linmin: -5.086e-05 t[s]: 15.77 + FillingsUpdate: mu: +0.272667361 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.564 +ElecMinimize: Iter: 11 F: -7.269046755263231 |grad|_K: 3.774e-05 alpha: 2.098e+00 linmin: -1.150e-05 t[s]: 16.06 + FillingsUpdate: mu: +0.272433093 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.564 +ElecMinimize: Iter: 12 F: -7.269086633239140 |grad|_K: 2.576e-05 alpha: 1.401e+00 linmin: -9.249e-06 t[s]: 16.36 + FillingsUpdate: mu: +0.272434785 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.544 +ElecMinimize: Iter: 13 F: -7.269103437872481 |grad|_K: 2.042e-05 alpha: 1.269e+00 linmin: 3.502e-05 t[s]: 16.65 + FillingsUpdate: mu: +0.272584481 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.55 +ElecMinimize: Iter: 14 F: -7.269120410052119 |grad|_K: 2.170e-05 alpha: 2.044e+00 linmin: 2.216e-05 t[s]: 16.95 + FillingsUpdate: mu: +0.272674896 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.545 +ElecMinimize: Iter: 15 F: -7.269133114573433 |grad|_K: 1.337e-05 alpha: 1.354e+00 linmin: -2.662e-06 t[s]: 17.24 + FillingsUpdate: mu: +0.272651555 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.577 +ElecMinimize: Iter: 16 F: -7.269136732309902 |grad|_K: 7.203e-06 alpha: 1.016e+00 linmin: -8.117e-06 t[s]: 17.53 + FillingsUpdate: mu: +0.272622193 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.59 +ElecMinimize: Iter: 17 F: -7.269137996096680 |grad|_K: 4.696e-06 alpha: 1.220e+00 linmin: -9.452e-06 t[s]: 17.82 + FillingsUpdate: mu: +0.272617129 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.561 +ElecMinimize: Iter: 18 F: -7.269138534922837 |grad|_K: 3.202e-06 alpha: 1.224e+00 linmin: 1.454e-06 t[s]: 18.12 + FillingsUpdate: mu: +0.272623896 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.583 +ElecMinimize: Iter: 19 F: -7.269138805691636 |grad|_K: 2.235e-06 alpha: 1.324e+00 linmin: 4.425e-06 t[s]: 18.41 + FillingsUpdate: mu: +0.272625534 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.592 +ElecMinimize: Iter: 20 F: -7.269138933592455 |grad|_K: 1.489e-06 alpha: 1.283e+00 linmin: 2.634e-06 t[s]: 18.70 + FillingsUpdate: mu: +0.272621647 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.587 +ElecMinimize: Iter: 21 F: -7.269138984463530 |grad|_K: 9.286e-07 alpha: 1.151e+00 linmin: 1.560e-09 t[s]: 18.99 + FillingsUpdate: mu: +0.272617812 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.597 +ElecMinimize: Iter: 22 F: -7.269139007802639 |grad|_K: 6.889e-07 alpha: 1.357e+00 linmin: -7.105e-07 t[s]: 19.29 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.277e-05 +Vacuum energy after initial minimize, F = -7.269139007802639 + + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 19.56 + FillingsUpdate: mu: -0.050086852 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -7.269139018430067 |grad|_K: 4.717e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 19.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 19.95 + FillingsUpdate: mu: -0.050095466 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.434 +ElecMinimize: Iter: 1 F: -7.269139023754946 |grad|_K: 3.303e-07 alpha: 1.199e+00 linmin: -5.257e-10 t[s]: 20.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.33 + FillingsUpdate: mu: -0.050095169 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.339 +ElecMinimize: Iter: 2 F: -7.269139029747039 |grad|_K: 4.019e-07 alpha: 2.752e+00 linmin: -9.024e-11 t[s]: 20.49 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.783e-09 +Single-point solvation energy estimate, DeltaF = -0.000000021944399 + +Computing DFT-D3 correction: +# coordination-number Si 3.924 3.924 +# diagonal-C6 Si 151.07 151.07 +EvdW_6 = -0.004790 +EvdW_8 = -0.005917 + +# Ionic positions in lattice coordinates: +ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 +ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 + +# Forces in Lattice coordinates: +force Si -0.001029086579454 -0.001017871569470 -0.001000410553100 1 +force Si 0.001050974414728 0.001046953088279 0.001046523989185 1 + +# Energy components: + A_diel = -0.0000000004918113 + Eewald = -8.3399891663386878 + EH = 0.5620317763200284 + Eloc = -2.1231555561269126 + Enl = 1.4452827233682211 + EvdW = -0.0107073198415911 + Exc = -4.4981930587194787 + Exc_core = 1.6535525091522578 + KE = 4.0420434809581778 +------------------------------------- + Etot = -7.2691346117197977 + TS = 0.0000044180272413 +------------------------------------- + F = -7.2691390297470386 + +IonicMinimize: Iter: 0 F: -7.269139029747039 |grad|_K: 9.987e-05 t[s]: 20.81 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state Si +0.106 +0.106 +# magnetic-moments Si +2.897 +2.897 + + +Dumping 'jdftx.fillings' ... done +Dumping 'jdftx.wfns' ... done +Dumping 'jdftx.fluidState' ... done +Dumping 'jdftx.ionpos' ... done +Dumping 'jdftx.d_tot' ... done +Dumping 'jdftx.eigenvals' ... done +End date and time: Wed Sep 25 17:32:21 2024 (Duration: 0-0:00:20.86) +Done! diff --git a/tests/files/io/jdftx/test_jdftx_out_files/partial_lattice_init.out b/tests/files/io/jdftx/test_jdftx_out_files/partial_lattice_init.out new file mode 100644 index 00000000000..b7babf2e3ae --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/partial_lattice_init.out @@ -0,0 +1,4597 @@ + +*************** JDFTx 1.7.0 (git hash 80df9f08) *************** + +Start date and time: Wed Feb 14 02:05:28 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid002133 (0-3) +Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.86 +Run totals: 4 processes, 128 threads, 4 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Slab 001 +coulomb-truncation-embed 4.61248 6.52755 27.027 +davidson-band-ratio 1.1 +dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 302 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.265779000000001 3.206515000000000 25.291792999999998 1 +ion Cr 0.809207000000000 1.145184000000000 29.158758000000002 1 +ion Cr 2.427620999999999 3.435551000000000 32.827417000000004 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.724027000000000 7.558213000000001 25.192640000000004 1 +ion Cr -0.732545000000000 5.496882000000001 29.059605000000001 1 +ion Cr 0.885869000000000 7.787250000000000 32.728264000000003 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.817725000000000 11.909910999999999 25.093487000000003 1 +ion Cr -2.274298000000000 9.848580000000002 28.960452000000007 1 +ion Cr -0.655884000000000 12.138948000000001 32.629111000000009 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.882518000000000 3.206515000000000 25.192640000000004 1 +ion Cr 5.425946000000001 1.145184000000000 29.059605000000001 1 +ion Cr 7.044360000000001 3.435551000000000 32.728264000000003 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.340766000000001 7.558213000000001 25.093487000000003 1 +ion Cr 3.884193000000001 5.496882000000001 28.960452000000007 1 +ion Cr 5.502607000000000 7.787250000000000 32.629111000000009 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.799014000000001 11.909910999999999 24.994334000000002 1 +ion Cr 2.342441000000000 9.848580000000002 28.861299000000002 1 +ion Cr 3.960855000000001 12.138948000000001 32.529958000000001 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.499257000000002 3.206515000000000 25.093487000000003 1 +ion Cr 10.042684000000000 1.145184000000000 28.960452000000007 1 +ion Cr 11.661098000000003 3.435551000000000 32.629111000000009 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.957505000000001 7.558213000000001 24.994334000000002 1 +ion Cr 8.500932000000001 5.496882000000001 28.861299000000002 1 +ion Cr 10.119346000000000 7.787250000000000 32.529958000000001 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.415751999999999 11.909910999999999 24.895181000000004 1 +ion Cr 6.959180000000001 9.848580000000002 28.762146000000001 1 +ion Cr 8.577593999999999 12.138948000000001 32.430805999999997 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0.000388938 \ + maxThreshold yes \ + energyDiffThreshold 3.67493e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 4 4 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 13.850216000000000 -4.625257000000000 0.000000000000000 \ + 0.000000000000000 13.055094000000000 0.000000000000000 \ + -0.297459000000000 -0.297459000000000 54.648857000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 13.8502 -4.62526 0 ] +[ 0 13.0551 0 ] +[ -0.297459 -0.297459 54.6489 ] +unit cell volume = 9881.38 +G = +[ 0.453653 0.160723 -0 ] +[ -0 0.481282 0 ] +[ 0.00246927 0.0034945 0.114974 ] +Minimum fftbox size, Smin = [ 64 64 248 ] +Chosen fftbox size, S = [ 64 64 250 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 13.8502 -4.62526 0 ] +[ 0 13.0551 0 ] +[ -0.297459 -0.297459 54.6489 ] +unit cell volume = 9881.38 +G = +[ 0.453653 0.160723 -0 ] +[ -0 0.481282 0 ] +[ 0.00246927 0.0034945 0.114974 ] +Minimum fftbox size, Smin = [ 56 56 224 ] +Chosen fftbox size, S = [ 56 56 224 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.397384 + +Reading pseudopotential file '/global/u2/r/ravish/Project-BEAST/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/cr_pbe_v1.uspp': + Title: Cr. Created by USPP 7.3.6 on 15-6-15 + Reference state energy: -87.029289. 14 valence electrons in orbitals: + |300> occupation: 2 eigenvalue: -3.285614 + |310> occupation: 6 eigenvalue: -2.226709 + |400> occupation: 1.6 eigenvalue: -0.454946 + |320> occupation: 3.4 eigenvalue: -0.614185 + lMax: 2 lLocal: 3 QijEcut: 6 + 6 projectors sampled on a log grid with 595 points: + l: 0 eig: -3.285615 rCut: 1.55 + l: 0 eig: -0.454949 rCut: 1.55 + l: 1 eig: -2.226708 rCut: 1.55 + l: 1 eig: 0.500000 rCut: 1.55 + l: 2 eig: -0.614184 rCut: 1.7 + l: 2 eig: 0.500000 rCut: 1.7 + Partial core density with radius 0.75 + Transforming core density to a uniform radial grid of dG=0.02 with 1477 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1477 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1477 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.70 bohrs. + +Initialized 1 species with 36 total atoms. + +Folded 1 k-points by 4x4x1 to 16 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 504.000000 nBands: 302 nStates: 32 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 42218.312 , ideal nbasis = 42214.011 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 4 0 0 ] +[ 0 4 0 ] +[ 0 0 1 ] +Supercell lattice vectors: +[ 55.4009 -18.501 0 ] +[ 0 52.2204 0 ] +[ -1.18984 -1.18984 54.6489 ] + +---------- Setting up coulomb interaction ---------- +Fluid mode embedding: using embedded box, but periodic Coulomb kernel. +(Fluid response is responsible for (approximate) separation between periodic images.) +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 13.8502 -4.62526 0 ] +[ 0 13.0551 0 ] +[ -0.297459 -0.297459 109.298 ] +unit cell volume = 19762.8 +G = +[ 0.453653 0.160723 -0 ] +[ -0 0.481282 0 ] +[ 0.00123464 0.00174725 0.0574869 ] +Chosen fftbox size, S = [ 64 64 500 ] +Integer grid location selected as the embedding center: + Grid: [ 32 32 125 ] + Lattice: [ 0.5 0.5 0.500001 ] + Cartesian: [ 4.61248 6.52755 27.027 ] +Constructing Wigner-Seitz cell: 14 faces (6 quadrilaterals, 8 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.589835 bohrs. + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Cr: sqrtQ[a0]: 5.546 Rcov[a0]: 2.079 CN: [ 0.00 1.83 10.62 ] + +Initializing DFT-D2 calculator for fluid / solvation: + Cr: C6: 187.33 Eh-a0^6 R0: 2.952 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 5.935521 bohr. +Real space sum over 845 unit cells with max indices [ 6 6 2 ] +Reciprocal space sum over 7139 terms with max indices [ 5 5 29 ] + +Computing DFT-D3 correction: +# coordination-number Cr 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140119 +EvdW_8 = -0.244263 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Cr pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 6 ) + FillingsUpdate: mu: -0.860043863 nElectrons: 504.000000 magneticMoment: [ Abs: 0.38659 Tot: +0.00408 ] +LCAOMinimize: Iter: 0 F: -3116.2116665464027392 |grad|_K: 6.128e-03 alpha: 1.000e+00 +LCAOMinimize: Step increased F by 8.570365e+00, reducing alpha to 9.983070e-03. + FillingsUpdate: mu: -0.798862548 nElectrons: 504.000000 magneticMoment: [ Abs: 0.38769 Tot: +0.02661 ] +LCAOMinimize: Iter: 1 F: -3117.5542800962998626 |grad|_K: 4.481e-03 alpha: 9.983e-03 linmin: -2.768e-01 cgtest: 1.003e+00 t[s]: 27.90 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.994921e-02. + FillingsUpdate: mu: -0.511535578 nElectrons: 504.000000 magneticMoment: [ Abs: 0.38639 Tot: -0.01030 ] +LCAOMinimize: Iter: 2 F: -3119.2188424836854210 |grad|_K: 1.334e-03 alpha: 4.054e-02 linmin: 4.995e-02 cgtest: -2.761e-01 t[s]: 29.70 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 1.216127e-01. + FillingsUpdate: mu: -0.466444420 nElectrons: 504.000000 magneticMoment: [ Abs: 0.40144 Tot: -0.02857 ] +LCAOMinimize: Iter: 3 F: -3119.4970098258395410 |grad|_K: 1.498e-03 alpha: -3.037e-01 linmin: -1.159e-01 cgtest: 9.131e-01 t[s]: 31.06 + FillingsUpdate: mu: -0.420667414 nElectrons: 504.000000 magneticMoment: [ Abs: 0.40346 Tot: +0.09950 ] +LCAOMinimize: Iter: 4 F: -3120.0596709379769891 |grad|_K: 1.425e-03 alpha: 5.284e-02 linmin: -1.573e-01 cgtest: 4.840e-01 t[s]: 32.49 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 1.585289e-01. + FillingsUpdate: mu: -0.247491288 nElectrons: 504.000000 magneticMoment: [ Abs: 0.32151 Tot: +0.10044 ] +LCAOMinimize: Iter: 5 F: -3120.7562507051165994 |grad|_K: 1.262e-03 alpha: -1.802e+00 linmin: -1.934e-01 cgtest: 8.605e-01 t[s]: 33.82 + FillingsUpdate: mu: -0.163661108 nElectrons: 504.000000 magneticMoment: [ Abs: 0.27195 Tot: +0.09819 ] +LCAOMinimize: Iter: 6 F: -3121.0441869251558273 |grad|_K: 1.605e-03 alpha: 5.360e-02 linmin: -6.174e-02 cgtest: 4.347e-01 t[s]: 35.28 + FillingsUpdate: mu: -0.079550731 nElectrons: 504.000000 magneticMoment: [ Abs: 0.23412 Tot: +0.11533 ] +LCAOMinimize: Iter: 7 F: -3121.3244100888032335 |grad|_K: 2.302e-03 alpha: 3.621e-02 linmin: 1.298e-03 cgtest: -3.905e-01 t[s]: 36.75 + FillingsUpdate: mu: +0.046172672 nElectrons: 504.000000 magneticMoment: [ Abs: 0.09566 Tot: +0.02018 ] +LCAOMinimize: Iter: 8 F: -3121.9422910800949467 |grad|_K: 4.713e-03 alpha: 5.479e-02 linmin: -1.031e-03 cgtest: 8.651e-01 t[s]: 38.17 + FillingsUpdate: mu: +0.084638048 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08722 Tot: +0.01860 ] +LCAOMinimize: Iter: 9 F: -3122.3344089519359841 |grad|_K: 2.424e-03 alpha: 5.185e-03 linmin: -3.424e-02 cgtest: 9.939e-01 t[s]: 39.60 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.135308451 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08672 Tot: +0.02111 ] +LCAOMinimize: Iter: 10 F: -3122.4382854360301280 |grad|_K: 3.431e-04 alpha: 8.441e-03 linmin: -2.677e-02 cgtest: 6.823e-02 t[s]: 41.00 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.532201e-02. + FillingsUpdate: mu: +0.159692984 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08513 Tot: +0.01849 ] +LCAOMinimize: Iter: 11 F: -3122.4547492422116193 |grad|_K: 4.070e-04 alpha: 6.758e-02 linmin: 3.637e-03 cgtest: -2.371e-02 t[s]: 42.72 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.027295e-01. + FillingsUpdate: mu: +0.171863459 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08265 Tot: +0.01676 ] +LCAOMinimize: Iter: 12 F: -3122.5319390768149788 |grad|_K: 8.953e-04 alpha: 2.333e-01 linmin: 2.866e-03 cgtest: 7.228e-02 t[s]: 44.56 + FillingsUpdate: mu: +0.179791628 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08266 Tot: +0.01596 ] +LCAOMinimize: Iter: 13 F: -3122.5435955662983361 |grad|_K: 5.685e-04 alpha: 4.988e-03 linmin: -2.567e-02 cgtest: 9.280e-01 t[s]: 46.02 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.496280e-02. + FillingsUpdate: mu: +0.181896659 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08277 Tot: +0.01511 ] +LCAOMinimize: Iter: 14 F: -3122.5536924033212927 |grad|_K: 4.418e-04 alpha: 1.498e-02 linmin: 4.930e-04 cgtest: -3.082e-03 t[s]: 47.78 + FillingsUpdate: mu: +0.184704646 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08275 Tot: +0.01434 ] +LCAOMinimize: Iter: 15 F: -3122.5612218707906322 |grad|_K: 7.266e-05 alpha: 1.852e-02 linmin: -1.538e-03 cgtest: 5.610e-02 t[s]: 49.19 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.556281e-02. + FillingsUpdate: mu: +0.183906294 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08311 Tot: +0.01370 ] +LCAOMinimize: Iter: 16 F: -3122.5618934788467413 |grad|_K: 6.143e-05 alpha: 6.098e-02 linmin: 3.159e-04 cgtest: -2.324e-03 t[s]: 50.97 + FillingsUpdate: mu: +0.183701104 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08337 Tot: +0.01320 ] +LCAOMinimize: Iter: 17 F: -3122.5620858870543088 |grad|_K: 8.705e-05 alpha: 2.444e-02 linmin: -9.390e-05 cgtest: 3.176e-03 t[s]: 52.38 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.330710e-02. + FillingsUpdate: mu: +0.182990116 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08626 Tot: +0.00864 ] +LCAOMinimize: Iter: 18 F: -3122.5635798011517181 |grad|_K: 9.014e-05 alpha: 9.465e-02 linmin: 5.227e-04 cgtest: -2.190e-02 t[s]: 54.18 + FillingsUpdate: mu: +0.178982048 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08926 Tot: +0.00508 ] +LCAOMinimize: Iter: 19 F: -3122.5645689915249932 |grad|_K: 3.431e-05 alpha: 5.856e-02 linmin: -1.498e-04 cgtest: 6.634e-02 t[s]: 55.63 + FillingsUpdate: mu: +0.179972563 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08958 Tot: +0.00462 ] +LCAOMinimize: Iter: 20 F: -3122.5646359346410463 |grad|_K: 2.041e-05 alpha: 2.723e-02 linmin: -1.098e-04 cgtest: -2.498e-04 t[s]: 57.06 + FillingsUpdate: mu: +0.180115555 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08967 Tot: +0.00449 ] +LCAOMinimize: Iter: 21 F: -3122.5646445343645610 |grad|_K: 8.523e-06 alpha: 9.888e-03 linmin: -4.629e-05 cgtest: -5.547e-04 t[s]: 58.48 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.966477e-02. + FillingsUpdate: mu: +0.179970474 nElectrons: 504.000000 magneticMoment: [ Abs: 0.09007 Tot: +0.00390 ] +LCAOMinimize: Iter: 22 F: -3122.5646528589309128 |grad|_K: 6.397e-06 alpha: 5.495e-02 linmin: -1.311e-05 cgtest: 7.318e-04 t[s]: 60.30 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.648382e-01. + FillingsUpdate: mu: +0.180595654 nElectrons: 504.000000 magneticMoment: [ Abs: 0.09204 Tot: +0.00117 ] +LCAOMinimize: Iter: 23 F: -3122.5646695070804526 |grad|_K: 9.488e-06 alpha: 1.951e-01 linmin: 3.767e-05 cgtest: -2.367e-04 t[s]: 62.11 + FillingsUpdate: mu: +0.180676843 nElectrons: 504.000000 magneticMoment: [ Abs: 0.09330 Tot: -0.00043 ] +LCAOMinimize: Iter: 24 F: -3122.5646774073693450 |grad|_K: 1.222e-05 alpha: 4.203e-02 linmin: -5.638e-05 cgtest: 2.499e-03 t[s]: 63.52 + FillingsUpdate: mu: +0.180724921 nElectrons: 504.000000 magneticMoment: [ Abs: 0.09397 Tot: -0.00126 ] +LCAOMinimize: Iter: 25 F: -3122.5646810363050463 |grad|_K: 2.156e-06 alpha: 1.162e-02 linmin: -1.644e-04 cgtest: -1.232e-02 t[s]: 64.98 + FillingsUpdate: mu: +0.180802572 nElectrons: 504.000000 magneticMoment: [ Abs: 0.09422 Tot: -0.00157 ] +LCAOMinimize: Iter: 26 F: -3122.5646813558505528 |grad|_K: 8.472e-07 alpha: 3.290e-02 linmin: -6.750e-04 cgtest: 3.098e-03 t[s]: 66.46 + FillingsUpdate: mu: +0.180747065 nElectrons: 504.000000 magneticMoment: [ Abs: 0.09479 Tot: -0.00228 ] +LCAOMinimize: Iter: 27 F: -3122.5646814800788889 |grad|_K: 9.947e-07 alpha: 8.330e-02 linmin: 7.295e-04 cgtest: -7.972e-03 t[s]: 67.89 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + +Correction to mu due to finite nuclear width = -0.0253036 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 68.26 + + +Computing DFT-D3 correction: +# coordination-number Cr 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140119 +EvdW_8 = -0.244263 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: +0.180747073 nElectrons: 504.000000 magneticMoment: [ Abs: 0.09479 Tot: -0.00228 ] +ElecMinimize: Iter: 0 F: -3122.564681480136187 |grad|_K: 2.306e-04 alpha: 1.000e+00 + FillingsUpdate: mu: -0.006411412 nElectrons: 504.000000 magneticMoment: [ Abs: 0.09618 Tot: -0.00363 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -3126.298813268439972 |grad|_K: 1.258e-04 alpha: 1.963e-01 linmin: 5.975e-04 t[s]: 72.20 + FillingsUpdate: mu: +0.111295880 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07699 Tot: -0.00478 ] + SubspaceRotationAdjust: set factor to 0.793 +ElecMinimize: Iter: 2 F: -3129.043056669503130 |grad|_K: 1.230e-04 alpha: 4.893e-01 linmin: 3.939e-05 t[s]: 74.25 + FillingsUpdate: mu: -0.019616947 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07574 Tot: -0.00322 ] + SubspaceRotationAdjust: set factor to 0.461 +ElecMinimize: Iter: 3 F: -3129.275851650302684 |grad|_K: 9.321e-05 alpha: 4.760e-02 linmin: 2.496e-04 t[s]: 76.35 + FillingsUpdate: mu: -0.025341435 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07428 Tot: -0.00239 ] + SubspaceRotationAdjust: set factor to 0.284 +ElecMinimize: Iter: 4 F: -3129.438633665268753 |grad|_K: 1.504e-04 alpha: 5.410e-02 linmin: -5.530e-06 t[s]: 78.40 + FillingsUpdate: mu: -0.012863211 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07073 Tot: -0.00064 ] + SubspaceRotationAdjust: set factor to 0.134 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.133644 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 5 F: -3130.017440771025122 |grad|_K: 6.075e-05 alpha: 6.237e-02 + FillingsUpdate: mu: -0.009573623 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06983 Tot: -0.00038 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 6 F: -3130.200184657884165 |grad|_K: 5.011e-05 alpha: 1.209e-01 linmin: -1.114e-04 t[s]: 83.88 + FillingsUpdate: mu: -0.005746099 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06916 Tot: -0.00037 ] + SubspaceRotationAdjust: set factor to 0.0835 +ElecMinimize: Iter: 7 F: -3130.289883762160116 |grad|_K: 3.922e-05 alpha: 8.731e-02 linmin: -1.660e-05 t[s]: 85.98 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.619399e-01. + FillingsUpdate: mu: +0.013430374 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06653 Tot: +0.00124 ] + SubspaceRotationAdjust: set factor to 0.09 +ElecMinimize: Iter: 8 F: -3130.523794306519903 |grad|_K: 3.422e-05 alpha: 3.712e-01 linmin: 5.966e-06 t[s]: 88.61 + FillingsUpdate: mu: -0.015838712 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06501 Tot: +0.00273 ] + SubspaceRotationAdjust: set factor to 0.0839 +ElecMinimize: Iter: 9 F: -3130.625577326699840 |grad|_K: 3.098e-05 alpha: 2.138e-01 linmin: 7.686e-05 t[s]: 90.69 + FillingsUpdate: mu: -0.037669810 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06375 Tot: +0.00337 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 10 F: -3130.694674401153861 |grad|_K: 3.314e-05 alpha: 1.773e-01 linmin: -1.593e-04 t[s]: 92.83 + FillingsUpdate: mu: -0.042883720 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06212 Tot: +0.00651 ] + SubspaceRotationAdjust: set factor to 0.0748 +ElecMinimize: Iter: 11 F: -3130.794073043149183 |grad|_K: 1.747e-05 alpha: 2.191e-01 linmin: -4.816e-05 t[s]: 94.97 + FillingsUpdate: mu: -0.042446634 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06130 Tot: +0.00719 ] + SubspaceRotationAdjust: set factor to 0.0745 +ElecMinimize: Iter: 12 F: -3130.823393087842760 |grad|_K: 1.575e-05 alpha: 2.340e-01 linmin: -2.809e-05 t[s]: 97.09 + FillingsUpdate: mu: -0.041791157 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06036 Tot: +0.00654 ] + SubspaceRotationAdjust: set factor to 0.0607 +ElecMinimize: Iter: 13 F: -3130.843287629797032 |grad|_K: 1.400e-05 alpha: 1.959e-01 linmin: -3.353e-05 t[s]: 99.17 + FillingsUpdate: mu: -0.039277361 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05897 Tot: +0.00532 ] + SubspaceRotationAdjust: set factor to 0.0616 +ElecMinimize: Iter: 14 F: -3130.864040724744427 |grad|_K: 1.325e-05 alpha: 2.574e-01 linmin: -2.062e-05 t[s]: 101.23 + FillingsUpdate: mu: -0.041963290 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05727 Tot: +0.00354 ] + SubspaceRotationAdjust: set factor to 0.0672 +ElecMinimize: Iter: 15 F: -3130.885664314208498 |grad|_K: 1.188e-05 alpha: 2.991e-01 linmin: -8.184e-05 t[s]: 103.31 + FillingsUpdate: mu: -0.044866386 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05603 Tot: +0.00179 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 16 F: -3130.901357347286194 |grad|_K: 1.256e-05 alpha: 2.686e-01 linmin: -2.343e-06 t[s]: 105.41 + FillingsUpdate: mu: -0.046418671 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05485 Tot: +0.00166 ] + SubspaceRotationAdjust: set factor to 0.0583 +ElecMinimize: Iter: 17 F: -3130.918359329430132 |grad|_K: 1.104e-05 alpha: 2.631e-01 linmin: 8.429e-05 t[s]: 107.47 + FillingsUpdate: mu: -0.045964985 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05416 Tot: +0.00237 ] + SubspaceRotationAdjust: set factor to 0.0694 +ElecMinimize: Iter: 18 F: -3130.928848004830797 |grad|_K: 7.752e-06 alpha: 2.138e-01 linmin: 1.283e-05 t[s]: 109.57 + FillingsUpdate: mu: -0.050148758 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05348 Tot: +0.00251 ] + SubspaceRotationAdjust: set factor to 0.0695 +ElecMinimize: Iter: 19 F: -3130.935172064346716 |grad|_K: 8.131e-06 alpha: 2.576e-01 linmin: 1.503e-05 t[s]: 111.62 + FillingsUpdate: mu: -0.054170730 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05209 Tot: +0.00240 ] + SubspaceRotationAdjust: set factor to 0.0672 +ElecMinimize: Iter: 20 F: -3130.942834232533187 |grad|_K: 7.854e-06 alpha: 2.840e-01 linmin: 1.694e-05 t[s]: 113.70 + FillingsUpdate: mu: -0.053444544 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05094 Tot: +0.00236 ] + SubspaceRotationAdjust: set factor to 0.0722 +ElecMinimize: Iter: 21 F: -3130.948394046893100 |grad|_K: 6.166e-06 alpha: 2.230e-01 linmin: -2.520e-05 t[s]: 115.80 + FillingsUpdate: mu: -0.052437757 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05005 Tot: +0.00282 ] + SubspaceRotationAdjust: set factor to 0.0718 +ElecMinimize: Iter: 22 F: -3130.952856765064098 |grad|_K: 6.238e-06 alpha: 2.833e-01 linmin: -6.787e-05 t[s]: 117.88 + FillingsUpdate: mu: -0.054355412 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04947 Tot: +0.00473 ] + SubspaceRotationAdjust: set factor to 0.0617 +ElecMinimize: Iter: 23 F: -3130.956796069512620 |grad|_K: 5.589e-06 alpha: 2.436e-01 linmin: -2.588e-05 t[s]: 119.98 + FillingsUpdate: mu: -0.057278124 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04926 Tot: +0.00715 ] + SubspaceRotationAdjust: set factor to 0.0637 +ElecMinimize: Iter: 24 F: -3130.960222448226887 |grad|_K: 4.954e-06 alpha: 2.670e-01 linmin: 8.794e-05 t[s]: 122.16 + FillingsUpdate: mu: -0.055950285 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04859 Tot: +0.00754 ] + SubspaceRotationAdjust: set factor to 0.0683 +ElecMinimize: Iter: 25 F: -3130.963322854285252 |grad|_K: 5.206e-06 alpha: 3.205e-01 linmin: 9.698e-05 t[s]: 124.24 + FillingsUpdate: mu: -0.051440074 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04879 Tot: +0.00920 ] + SubspaceRotationAdjust: set factor to 0.0638 +ElecMinimize: Iter: 26 F: -3130.965892873153280 |grad|_K: 4.069e-06 alpha: 2.427e-01 linmin: -1.135e-05 t[s]: 126.32 + FillingsUpdate: mu: -0.050256315 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04872 Tot: +0.00973 ] + SubspaceRotationAdjust: set factor to 0.0619 +ElecMinimize: Iter: 27 F: -3130.967418920123237 |grad|_K: 3.799e-06 alpha: 2.245e-01 linmin: -1.202e-05 t[s]: 128.41 + FillingsUpdate: mu: -0.052569342 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04627 Tot: +0.00620 ] + SubspaceRotationAdjust: set factor to 0.0664 +ElecMinimize: Iter: 28 F: -3130.969574202189506 |grad|_K: 3.651e-06 alpha: 3.604e-01 linmin: -3.911e-05 t[s]: 130.51 + FillingsUpdate: mu: -0.054337974 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04493 Tot: +0.00431 ] + SubspaceRotationAdjust: set factor to 0.0641 +ElecMinimize: Iter: 29 F: -3130.970920884190946 |grad|_K: 3.261e-06 alpha: 2.383e-01 linmin: -2.185e-06 t[s]: 132.59 + FillingsUpdate: mu: -0.054223995 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04412 Tot: +0.00379 ] + SubspaceRotationAdjust: set factor to 0.059 +ElecMinimize: Iter: 30 F: -3130.972026713190644 |grad|_K: 2.939e-06 alpha: 2.542e-01 linmin: 3.325e-05 t[s]: 134.72 + FillingsUpdate: mu: -0.053041994 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04355 Tot: +0.00377 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 31 F: -3130.972848352725578 |grad|_K: 2.445e-06 alpha: 2.350e-01 linmin: -1.551e-05 t[s]: 136.80 + FillingsUpdate: mu: -0.052207540 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04302 Tot: +0.00385 ] + SubspaceRotationAdjust: set factor to 0.0602 +ElecMinimize: Iter: 32 F: -3130.973525597024036 |grad|_K: 2.286e-06 alpha: 2.751e-01 linmin: -1.761e-05 t[s]: 138.88 + FillingsUpdate: mu: -0.052127682 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04261 Tot: +0.00391 ] + SubspaceRotationAdjust: set factor to 0.0554 +ElecMinimize: Iter: 33 F: -3130.973990735853477 |grad|_K: 1.839e-06 alpha: 2.164e-01 linmin: -9.412e-07 t[s]: 140.95 + FillingsUpdate: mu: -0.052321008 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04217 Tot: +0.00394 ] + SubspaceRotationAdjust: set factor to 0.0558 +ElecMinimize: Iter: 34 F: -3130.974395200864365 |grad|_K: 1.833e-06 alpha: 2.919e-01 linmin: -3.476e-06 t[s]: 143.04 + FillingsUpdate: mu: -0.052464738 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04173 Tot: +0.00393 ] + SubspaceRotationAdjust: set factor to 0.0561 +ElecMinimize: Iter: 35 F: -3130.974753822542425 |grad|_K: 1.511e-06 alpha: 2.605e-01 linmin: -3.000e-06 t[s]: 145.12 + FillingsUpdate: mu: -0.052529862 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04141 Tot: +0.00388 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 36 F: -3130.974969466437415 |grad|_K: 1.342e-06 alpha: 2.307e-01 linmin: -3.274e-06 t[s]: 147.16 + FillingsUpdate: mu: -0.052511516 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04099 Tot: +0.00369 ] + SubspaceRotationAdjust: set factor to 0.054 +ElecMinimize: Iter: 37 F: -3130.975199128029089 |grad|_K: 1.239e-06 alpha: 3.106e-01 linmin: -5.779e-05 t[s]: 149.26 + FillingsUpdate: mu: -0.052563661 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04065 Tot: +0.00339 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 38 F: -3130.975348401087558 |grad|_K: 1.047e-06 alpha: 2.367e-01 linmin: -2.660e-05 t[s]: 151.33 + FillingsUpdate: mu: -0.052802901 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04018 Tot: +0.00257 ] + SubspaceRotationAdjust: set factor to 0.0556 +ElecMinimize: Iter: 39 F: -3130.975516225519641 |grad|_K: 1.214e-06 alpha: 3.644e-01 linmin: -4.721e-04 t[s]: 153.42 + FillingsUpdate: mu: -0.053801669 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03934 Tot: -0.00043 ] + SubspaceRotationAdjust: set factor to 0.0552 +ElecMinimize: Iter: 40 F: -3130.975857093627837 |grad|_K: 2.464e-06 alpha: 5.743e-01 linmin: 1.405e-03 t[s]: 155.50 + FillingsUpdate: mu: -0.054483451 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03884 Tot: +0.00071 ] + SubspaceRotationAdjust: set factor to 0.0612 +ElecMinimize: Iter: 41 F: -3130.975927657607826 |grad|_K: 2.657e-06 alpha: 5.782e-02 linmin: 1.072e-03 t[s]: 157.60 + FillingsUpdate: mu: -0.054684821 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03854 Tot: +0.00168 ] + SubspaceRotationAdjust: set factor to 0.0676 +ElecMinimize: Iter: 42 F: -3130.975992193341426 |grad|_K: 2.309e-06 alpha: 3.146e-02 linmin: 7.963e-05 t[s]: 159.72 + FillingsUpdate: mu: -0.054701829 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03830 Tot: +0.00227 ] + SubspaceRotationAdjust: set factor to 0.0711 +ElecMinimize: Iter: 43 F: -3130.976068849995954 |grad|_K: 1.777e-06 alpha: 3.554e-02 linmin: -1.428e-04 t[s]: 161.83 + FillingsUpdate: mu: -0.054607626 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03812 Tot: +0.00252 ] + SubspaceRotationAdjust: set factor to 0.0711 +ElecMinimize: Iter: 44 F: -3130.976125227845841 |grad|_K: 1.563e-06 alpha: 4.261e-02 linmin: -7.957e-05 t[s]: 163.91 + FillingsUpdate: mu: -0.054474520 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03794 Tot: +0.00266 ] + SubspaceRotationAdjust: set factor to 0.0746 +ElecMinimize: Iter: 45 F: -3130.976178373762195 |grad|_K: 1.597e-06 alpha: 5.254e-02 linmin: -5.837e-05 t[s]: 165.99 + FillingsUpdate: mu: -0.054362339 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03773 Tot: +0.00272 ] + SubspaceRotationAdjust: set factor to 0.0809 +ElecMinimize: Iter: 46 F: -3130.976235427152915 |grad|_K: 1.576e-06 alpha: 5.427e-02 linmin: -3.515e-05 t[s]: 168.10 + FillingsUpdate: mu: -0.054299461 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03753 Tot: +0.00273 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 47 F: -3130.976285802103575 |grad|_K: 1.418e-06 alpha: 4.938e-02 linmin: -1.301e-05 t[s]: 170.15 + FillingsUpdate: mu: -0.054249070 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03735 Tot: +0.00270 ] + SubspaceRotationAdjust: set factor to 0.0847 +ElecMinimize: Iter: 48 F: -3130.976326631271149 |grad|_K: 1.321e-06 alpha: 4.952e-02 linmin: -7.334e-06 t[s]: 172.36 + FillingsUpdate: mu: -0.054180781 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03717 Tot: +0.00266 ] + SubspaceRotationAdjust: set factor to 0.089 +ElecMinimize: Iter: 49 F: -3130.976365343259204 |grad|_K: 1.327e-06 alpha: 5.415e-02 linmin: -4.910e-06 t[s]: 174.43 + FillingsUpdate: mu: -0.054065660 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03698 Tot: +0.00261 ] + SubspaceRotationAdjust: set factor to 0.0932 +ElecMinimize: Iter: 50 F: -3130.976405195350253 |grad|_K: 1.338e-06 alpha: 5.529e-02 linmin: -1.547e-06 t[s]: 176.53 + FillingsUpdate: mu: -0.053875094 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03677 Tot: +0.00254 ] + SubspaceRotationAdjust: set factor to 0.0937 +ElecMinimize: Iter: 51 F: -3130.976445025597513 |grad|_K: 1.340e-06 alpha: 5.435e-02 linmin: 2.249e-07 t[s]: 178.59 + FillingsUpdate: mu: -0.053610679 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03655 Tot: +0.00247 ] + SubspaceRotationAdjust: set factor to 0.098 +ElecMinimize: Iter: 52 F: -3130.976485746426533 |grad|_K: 1.359e-06 alpha: 5.535e-02 linmin: 2.061e-07 t[s]: 180.68 + FillingsUpdate: mu: -0.053335602 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03631 Tot: +0.00239 ] + SubspaceRotationAdjust: set factor to 0.106 +ElecMinimize: Iter: 53 F: -3130.976526659230331 |grad|_K: 1.335e-06 alpha: 5.407e-02 linmin: 9.246e-07 t[s]: 182.79 + FillingsUpdate: mu: -0.053117814 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03609 Tot: +0.00230 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 54 F: -3130.976564605962722 |grad|_K: 1.291e-06 alpha: 5.203e-02 linmin: 2.066e-06 t[s]: 184.87 + FillingsUpdate: mu: -0.052963746 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03586 Tot: +0.00222 ] + SubspaceRotationAdjust: set factor to 0.111 +ElecMinimize: Iter: 55 F: -3130.976601789613142 |grad|_K: 1.317e-06 alpha: 5.447e-02 linmin: 2.986e-06 t[s]: 187.01 + FillingsUpdate: mu: -0.052897533 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03560 Tot: +0.00213 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 56 F: -3130.976640690589193 |grad|_K: 1.314e-06 alpha: 5.483e-02 linmin: 5.126e-06 t[s]: 189.11 + FillingsUpdate: mu: -0.052909901 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03537 Tot: +0.00204 ] + SubspaceRotationAdjust: set factor to 0.136 +ElecMinimize: Iter: 57 F: -3130.976675784252620 |grad|_K: 1.217e-06 alpha: 4.969e-02 linmin: 6.796e-06 t[s]: 191.20 + FillingsUpdate: mu: -0.052936733 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03516 Tot: +0.00196 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 58 F: -3130.976705303391100 |grad|_K: 1.169e-06 alpha: 4.873e-02 linmin: 1.028e-05 t[s]: 193.25 + FillingsUpdate: mu: -0.052951611 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03494 Tot: +0.00188 ] + SubspaceRotationAdjust: set factor to 0.147 +ElecMinimize: Iter: 59 F: -3130.976733846171555 |grad|_K: 1.151e-06 alpha: 5.118e-02 linmin: 1.726e-05 t[s]: 195.35 + FillingsUpdate: mu: -0.052952708 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03474 Tot: +0.00181 ] + SubspaceRotationAdjust: set factor to 0.164 +ElecMinimize: Iter: 60 F: -3130.976758864247131 |grad|_K: 1.060e-06 alpha: 4.630e-02 linmin: 1.381e-05 t[s]: 197.41 + FillingsUpdate: mu: -0.052937427 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03456 Tot: +0.00175 ] + SubspaceRotationAdjust: set factor to 0.164 +ElecMinimize: Iter: 61 F: -3130.976779600153350 |grad|_K: 1.034e-06 alpha: 4.522e-02 linmin: 1.354e-05 t[s]: 199.50 + FillingsUpdate: mu: -0.052924481 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03436 Tot: +0.00168 ] + SubspaceRotationAdjust: set factor to 0.176 +ElecMinimize: Iter: 62 F: -3130.976801093351696 |grad|_K: 1.078e-06 alpha: 4.937e-02 linmin: 1.899e-05 t[s]: 201.55 + FillingsUpdate: mu: -0.052959049 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03415 Tot: +0.00162 ] + SubspaceRotationAdjust: set factor to 0.197 +ElecMinimize: Iter: 63 F: -3130.976821607303464 |grad|_K: 1.014e-06 alpha: 4.334e-02 linmin: 1.154e-05 t[s]: 203.67 + FillingsUpdate: mu: -0.053041333 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03397 Tot: +0.00156 ] + SubspaceRotationAdjust: set factor to 0.204 +ElecMinimize: Iter: 64 F: -3130.976838459381725 |grad|_K: 9.662e-07 alpha: 4.021e-02 linmin: 8.635e-06 t[s]: 205.77 + FillingsUpdate: mu: -0.053179551 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03377 Tot: +0.00150 ] + SubspaceRotationAdjust: set factor to 0.234 +ElecMinimize: Iter: 65 F: -3130.976854980494863 |grad|_K: 9.732e-07 alpha: 4.340e-02 linmin: 9.104e-06 t[s]: 207.81 + FillingsUpdate: mu: -0.053346015 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03358 Tot: +0.00144 ] + SubspaceRotationAdjust: set factor to 0.278 +ElecMinimize: Iter: 66 F: -3130.976869984611312 |grad|_K: 8.963e-07 alpha: 3.883e-02 linmin: 3.832e-06 t[s]: 209.92 + FillingsUpdate: mu: -0.053486563 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03340 Tot: +0.00139 ] + SubspaceRotationAdjust: set factor to 0.303 +ElecMinimize: Iter: 67 F: -3130.976882656448652 |grad|_K: 9.144e-07 alpha: 3.860e-02 linmin: 1.981e-06 t[s]: 212.11 + FillingsUpdate: mu: -0.053621232 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03317 Tot: +0.00132 ] + SubspaceRotationAdjust: set factor to 0.384 +ElecMinimize: Iter: 68 F: -3130.976897971771905 |grad|_K: 9.985e-07 alpha: 4.479e-02 linmin: 1.567e-06 t[s]: 214.22 + FillingsUpdate: mu: -0.053701831 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03292 Tot: +0.00125 ] + SubspaceRotationAdjust: set factor to 0.458 +ElecMinimize: Iter: 69 F: -3130.976912872181401 |grad|_K: 9.834e-07 alpha: 3.653e-02 linmin: 5.338e-07 t[s]: 216.29 + FillingsUpdate: mu: -0.053705661 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03262 Tot: +0.00116 ] + SubspaceRotationAdjust: set factor to 0.537 +ElecMinimize: Iter: 70 F: -3130.976929192178886 |grad|_K: 1.152e-06 alpha: 4.123e-02 linmin: 4.033e-07 t[s]: 218.39 + FillingsUpdate: mu: -0.053666991 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03228 Tot: +0.00107 ] + SubspaceRotationAdjust: set factor to 0.693 +ElecMinimize: Iter: 71 F: -3130.976946598963877 |grad|_K: 1.052e-06 alpha: 3.202e-02 linmin: 5.146e-07 t[s]: 220.51 + FillingsUpdate: mu: -0.053611982 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03197 Tot: +0.00097 ] + SubspaceRotationAdjust: set factor to 0.743 +ElecMinimize: Iter: 72 F: -3130.976961410989588 |grad|_K: 1.204e-06 alpha: 3.271e-02 linmin: -4.755e-07 t[s]: 222.60 + FillingsUpdate: mu: -0.053567886 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03163 Tot: +0.00088 ] + SubspaceRotationAdjust: set factor to 0.987 +ElecMinimize: Iter: 73 F: -3130.976976326096974 |grad|_K: 1.014e-06 alpha: 2.514e-02 linmin: -7.590e-07 t[s]: 224.71 + FillingsUpdate: mu: -0.053534230 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03132 Tot: +0.00079 ] + SubspaceRotationAdjust: set factor to 1.03 + SubspaceRotationAdjust: resetting CG because factor has changed by 7.70004 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 74 F: -3130.976988878118391 |grad|_K: 1.216e-06 alpha: 2.976e-02 + FillingsUpdate: mu: -0.053502021 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03129 Tot: +0.00078 ] + SubspaceRotationAdjust: set factor to 0.681 +ElecMinimize: Iter: 75 F: -3130.977003598791725 |grad|_K: 1.657e-06 alpha: 2.433e-02 linmin: -1.447e-06 t[s]: 230.08 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.300164e-02. + FillingsUpdate: mu: -0.053285183 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03095 Tot: +0.00070 ] + SubspaceRotationAdjust: set factor to 0.771 +ElecMinimize: Iter: 76 F: -3130.977116502228455 |grad|_K: 7.402e-07 alpha: 9.906e-02 linmin: -1.059e-03 t[s]: 232.72 + FillingsUpdate: mu: -0.053371280 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03059 Tot: +0.00064 ] + SubspaceRotationAdjust: set factor to 0.806 +ElecMinimize: Iter: 77 F: -3130.977175015648754 |grad|_K: 5.826e-07 alpha: 2.468e-01 linmin: -1.324e-03 t[s]: 234.83 + FillingsUpdate: mu: -0.053345350 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03052 Tot: +0.00062 ] + SubspaceRotationAdjust: set factor to 0.533 +ElecMinimize: Iter: 78 F: -3130.977180793160187 |grad|_K: 9.270e-07 alpha: 4.031e-02 linmin: 4.599e-05 t[s]: 236.95 + FillingsUpdate: mu: -0.053220576 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03011 Tot: +0.00055 ] + SubspaceRotationAdjust: set factor to 0.538 +ElecMinimize: Iter: 79 F: -3130.977209527323794 |grad|_K: 5.267e-07 alpha: 8.124e-02 linmin: -3.550e-04 t[s]: 239.05 + FillingsUpdate: mu: -0.053465457 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02980 Tot: +0.00049 ] + SubspaceRotationAdjust: set factor to 0.389 +ElecMinimize: Iter: 80 F: -3130.977226078347940 |grad|_K: 6.678e-07 alpha: 1.434e-01 linmin: -6.440e-05 t[s]: 241.14 + FillingsUpdate: mu: -0.053478837 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02969 Tot: +0.00047 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 81 F: -3130.977231432475946 |grad|_K: 4.984e-07 alpha: 2.926e-02 linmin: 1.542e-05 t[s]: 243.20 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.776845e-02. + FillingsUpdate: mu: -0.053233855 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02932 Tot: +0.00041 ] + SubspaceRotationAdjust: set factor to 0.295 +ElecMinimize: Iter: 82 F: -3130.977245675408994 |grad|_K: 4.281e-07 alpha: 1.401e-01 linmin: -1.745e-05 t[s]: 245.81 + FillingsUpdate: mu: -0.053236694 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02918 Tot: +0.00039 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 83 F: -3130.977250422914040 |grad|_K: 4.408e-07 alpha: 6.323e-02 linmin: 2.670e-07 t[s]: 247.92 + FillingsUpdate: mu: -0.053442848 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02882 Tot: +0.00034 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 84 F: -3130.977260919293258 |grad|_K: 3.007e-07 alpha: 1.319e-01 linmin: -3.936e-06 t[s]: 250.00 + FillingsUpdate: mu: -0.053477627 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02860 Tot: +0.00031 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 85 F: -3130.977266396426330 |grad|_K: 4.305e-07 alpha: 1.479e-01 linmin: -1.795e-07 t[s]: 252.19 + FillingsUpdate: mu: -0.053475398 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02838 Tot: +0.00028 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 86 F: -3130.977271266249318 |grad|_K: 2.590e-07 alpha: 6.415e-02 linmin: -4.657e-06 t[s]: 254.27 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.924577e-01. + FillingsUpdate: mu: -0.053424416 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02802 Tot: +0.00024 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 87 F: -3130.977277855848115 |grad|_K: 2.926e-07 alpha: 2.399e-01 linmin: -4.883e-06 t[s]: 256.90 + FillingsUpdate: mu: -0.053434748 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02781 Tot: +0.00022 ] + SubspaceRotationAdjust: set factor to 0.115 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.111748 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 88 F: -3130.977281409737316 |grad|_K: 2.385e-07 alpha: 1.014e-01 + FillingsUpdate: mu: -0.053470504 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02779 Tot: +0.00022 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 89 F: -3130.977284056614735 |grad|_K: 1.514e-07 alpha: 1.136e-01 linmin: 7.630e-06 t[s]: 262.25 + FillingsUpdate: mu: -0.053504063 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02775 Tot: +0.00022 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 90 F: -3130.977285552889498 |grad|_K: 1.331e-07 alpha: 1.593e-01 linmin: 2.724e-06 t[s]: 264.31 + FillingsUpdate: mu: -0.053518690 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02761 Tot: +0.00021 ] + SubspaceRotationAdjust: set factor to 0.0922 +ElecMinimize: Iter: 91 F: -3130.977287846487343 |grad|_K: 1.297e-07 alpha: 3.161e-01 linmin: -7.867e-06 t[s]: 266.40 + FillingsUpdate: mu: -0.053483588 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02734 Tot: +0.00021 ] + SubspaceRotationAdjust: set factor to 0.0839 +ElecMinimize: Iter: 92 F: -3130.977291097845409 |grad|_K: 1.614e-07 alpha: 4.722e-01 linmin: -5.860e-06 t[s]: 268.47 + FillingsUpdate: mu: -0.053485016 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02712 Tot: +0.00020 ] + SubspaceRotationAdjust: set factor to 0.0621 +ElecMinimize: Iter: 93 F: -3130.977293358863790 |grad|_K: 1.569e-07 alpha: 2.118e-01 linmin: -7.331e-06 t[s]: 270.57 + FillingsUpdate: mu: -0.053522254 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02683 Tot: +0.00019 ] + SubspaceRotationAdjust: set factor to 0.0555 +ElecMinimize: Iter: 94 F: -3130.977296020435460 |grad|_K: 1.346e-07 alpha: 2.640e-01 linmin: -2.889e-07 t[s]: 272.63 + FillingsUpdate: mu: -0.053540626 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02652 Tot: +0.00018 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 95 F: -3130.977298440646791 |grad|_K: 1.137e-07 alpha: 3.263e-01 linmin: 1.923e-06 t[s]: 274.72 + FillingsUpdate: mu: -0.053498825 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02625 Tot: +0.00017 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 96 F: -3130.977300318496873 |grad|_K: 1.241e-07 alpha: 3.548e-01 linmin: 1.618e-06 t[s]: 276.77 + FillingsUpdate: mu: -0.053468954 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02600 Tot: +0.00017 ] + SubspaceRotationAdjust: set factor to 0.0476 +ElecMinimize: Iter: 97 F: -3130.977301895221444 |grad|_K: 8.707e-08 alpha: 2.501e-01 linmin: 2.835e-06 t[s]: 278.87 + FillingsUpdate: mu: -0.053476379 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02584 Tot: +0.00016 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 98 F: -3130.977302811691061 |grad|_K: 8.204e-08 alpha: 2.953e-01 linmin: 8.776e-06 t[s]: 280.92 + FillingsUpdate: mu: -0.053473695 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02571 Tot: +0.00016 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 99 F: -3130.977303477921851 |grad|_K: 4.318e-08 alpha: 2.418e-01 linmin: 7.693e-06 t[s]: 283.01 + FillingsUpdate: mu: -0.053468483 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02567 Tot: +0.00016 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 100 F: -3130.977303636928809 |grad|_K: 3.165e-08 alpha: 2.083e-01 linmin: -9.145e-06 t[s]: 285.14 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.420e-04 +Vacuum energy after initial minimize, F = -3130.977303636928809 + + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.778928 of unit cell: Completed after 19 iterations at t[s]: 310.31 + FillingsUpdate: mu: -0.173369782 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02468 Tot: +0.00011 ] +ElecMinimize: Iter: 0 F: -3130.975078083297831 |grad|_K: 6.345e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779235 of unit cell: Completed after 17 iterations at t[s]: 311.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779000 of unit cell: Completed after 16 iterations at t[s]: 312.57 + FillingsUpdate: mu: -0.172883073 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02465 Tot: +0.00011 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 1 F: -3130.975116044098286 |grad|_K: 4.511e-07 alpha: 2.333e-01 linmin: 5.828e-06 t[s]: 313.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779098 of unit cell: Completed after 7 iterations at t[s]: 314.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779184 of unit cell: Completed after 9 iterations at t[s]: 314.74 + FillingsUpdate: mu: -0.172244901 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02457 Tot: +0.00010 ] + SubspaceRotationAdjust: set factor to 0.0456 +ElecMinimize: Iter: 2 F: -3130.975151971811556 |grad|_K: 4.355e-07 alpha: 4.367e-01 linmin: 4.933e-06 t[s]: 315.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779437 of unit cell: Completed after 10 iterations at t[s]: 316.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779439 of unit cell: Completed after 0 iterations at t[s]: 316.87 + FillingsUpdate: mu: -0.171437278 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02446 Tot: +0.00010 ] + SubspaceRotationAdjust: set factor to 0.0498 +ElecMinimize: Iter: 3 F: -3130.975185859615976 |grad|_K: 3.837e-07 alpha: 4.412e-01 linmin: -2.594e-06 t[s]: 317.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779674 of unit cell: Completed after 11 iterations at t[s]: 318.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779601 of unit cell: Completed after 8 iterations at t[s]: 319.08 + FillingsUpdate: mu: -0.170962429 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02438 Tot: +0.00010 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 4 F: -3130.975204349305386 |grad|_K: 2.876e-07 alpha: 3.037e-01 linmin: 5.599e-07 t[s]: 320.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779700 of unit cell: Completed after 8 iterations at t[s]: 320.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779676 of unit cell: Completed after 3 iterations at t[s]: 321.22 + FillingsUpdate: mu: -0.170799214 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02433 Tot: +0.00010 ] + SubspaceRotationAdjust: set factor to 0.0515 +ElecMinimize: Iter: 5 F: -3130.975212101056059 |grad|_K: 1.633e-07 alpha: 2.290e-01 linmin: 1.839e-06 t[s]: 322.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779701 of unit cell: Completed after 2 iterations at t[s]: 322.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779718 of unit cell: Completed after 2 iterations at t[s]: 323.40 + FillingsUpdate: mu: -0.170780845 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02427 Tot: +0.00010 ] + SubspaceRotationAdjust: set factor to 0.0526 +ElecMinimize: Iter: 6 F: -3130.975216189850016 |grad|_K: 1.612e-07 alpha: 3.775e-01 linmin: -1.720e-07 t[s]: 324.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779759 of unit cell: Completed after 3 iterations at t[s]: 324.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779744 of unit cell: Completed after 3 iterations at t[s]: 325.55 + FillingsUpdate: mu: -0.170749290 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02422 Tot: +0.00010 ] + SubspaceRotationAdjust: set factor to 0.0544 +ElecMinimize: Iter: 7 F: -3130.975218732892245 |grad|_K: 1.021e-07 alpha: 2.406e-01 linmin: -1.525e-07 t[s]: 326.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779754 of unit cell: Completed after 0 iterations at t[s]: 327.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779761 of unit cell: Completed after 2 iterations at t[s]: 327.65 + FillingsUpdate: mu: -0.170718991 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02415 Tot: +0.00010 ] + SubspaceRotationAdjust: set factor to 0.0562 +ElecMinimize: Iter: 8 F: -3130.975220431183516 |grad|_K: 1.060e-07 alpha: 4.117e-01 linmin: 1.957e-06 t[s]: 328.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779779 of unit cell: Completed after 3 iterations at t[s]: 329.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779773 of unit cell: Completed after 0 iterations at t[s]: 329.82 + FillingsUpdate: mu: -0.170691361 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02408 Tot: +0.00010 ] + SubspaceRotationAdjust: set factor to 0.0588 +ElecMinimize: Iter: 9 F: -3130.975221752965808 |grad|_K: 7.663e-08 alpha: 2.944e-01 linmin: 1.407e-06 t[s]: 330.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779781 of unit cell: Completed after 2 iterations at t[s]: 331.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779780 of unit cell: Completed after 0 iterations at t[s]: 331.99 + FillingsUpdate: mu: -0.170673120 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02403 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.062 +ElecMinimize: Iter: 10 F: -3130.975222406696957 |grad|_K: 6.751e-08 alpha: 2.792e-01 linmin: -1.981e-06 t[s]: 333.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779785 of unit cell: Completed after 2 iterations at t[s]: 333.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779786 of unit cell: Completed after 0 iterations at t[s]: 334.14 + FillingsUpdate: mu: -0.170665362 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02395 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.0678 +ElecMinimize: Iter: 11 F: -3130.975223021614511 |grad|_K: 5.201e-08 alpha: 3.147e-01 linmin: -1.322e-06 t[s]: 335.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779789 of unit cell: Completed after 0 iterations at t[s]: 335.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779790 of unit cell: Completed after 0 iterations at t[s]: 336.27 + FillingsUpdate: mu: -0.170665473 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02386 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.0741 +ElecMinimize: Iter: 12 F: -3130.975223495765931 |grad|_K: 5.210e-08 alpha: 4.149e-01 linmin: -3.563e-09 t[s]: 337.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779793 of unit cell: Completed after 3 iterations at t[s]: 337.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779791 of unit cell: Completed after 0 iterations at t[s]: 338.40 + FillingsUpdate: mu: -0.170674599 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02380 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.078 +ElecMinimize: Iter: 13 F: -3130.975223703983374 |grad|_K: 5.800e-08 alpha: 2.036e-01 linmin: 1.520e-06 t[s]: 339.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779793 of unit cell: Completed after 2 iterations at t[s]: 339.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779793 of unit cell: Completed after 0 iterations at t[s]: 340.52 + FillingsUpdate: mu: -0.170661673 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02374 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.0829 +ElecMinimize: Iter: 14 F: -3130.975223859032212 |grad|_K: 5.305e-08 alpha: 1.396e-01 linmin: -5.892e-07 t[s]: 341.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779794 of unit cell: Completed after 0 iterations at t[s]: 342.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779795 of unit cell: Completed after 1 iterations at t[s]: 342.67 + FillingsUpdate: mu: -0.170657156 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02362 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.0928 +ElecMinimize: Iter: 15 F: -3130.975224162741142 |grad|_K: 4.260e-08 alpha: 2.657e-01 linmin: 5.053e-07 t[s]: 343.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779796 of unit cell: Completed after 2 iterations at t[s]: 344.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779796 of unit cell: Completed after 0 iterations at t[s]: 344.79 + FillingsUpdate: mu: -0.170643587 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02353 Tot: +0.00008 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 16 F: -3130.975224328960849 |grad|_K: 3.942e-08 alpha: 2.352e-01 linmin: -9.043e-07 t[s]: 345.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779797 of unit cell: Completed after 0 iterations at t[s]: 346.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779797 of unit cell: Completed after 2 iterations at t[s]: 346.94 + FillingsUpdate: mu: -0.170638156 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02338 Tot: +0.00008 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 17 F: -3130.975224553461430 |grad|_K: 4.633e-08 alpha: 3.728e-01 linmin: 8.526e-07 t[s]: 348.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779798 of unit cell: Completed after 3 iterations at t[s]: 348.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779797 of unit cell: Completed after 0 iterations at t[s]: 349.11 + FillingsUpdate: mu: -0.170627414 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02325 Tot: +0.00008 ] + SubspaceRotationAdjust: set factor to 0.114 +ElecMinimize: Iter: 18 F: -3130.975224715484728 |grad|_K: 3.931e-08 alpha: 1.917e-01 linmin: 7.877e-07 t[s]: 350.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779798 of unit cell: Completed after 1 iterations at t[s]: 350.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779798 of unit cell: Completed after 0 iterations at t[s]: 351.29 + FillingsUpdate: mu: -0.170617024 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02315 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 19 F: -3130.975224804670688 |grad|_K: 3.514e-08 alpha: 1.610e-01 linmin: -1.090e-06 t[s]: 352.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779798 of unit cell: Completed after 0 iterations at t[s]: 352.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779798 of unit cell: Completed after 0 iterations at t[s]: 353.53 + FillingsUpdate: mu: -0.170614623 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02299 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.127 +ElecMinimize: Iter: 20 F: -3130.975224949503627 |grad|_K: 3.127e-08 alpha: 2.718e-01 linmin: 1.453e-07 t[s]: 354.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779798 of unit cell: Completed after 3 iterations at t[s]: 355.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779798 of unit cell: Completed after 0 iterations at t[s]: 355.68 + FillingsUpdate: mu: -0.170581802 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02290 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 21 F: -3130.975225011406565 |grad|_K: 3.338e-08 alpha: 1.699e-01 linmin: 5.495e-07 t[s]: 356.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779798 of unit cell: Completed after 0 iterations at t[s]: 357.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779798 of unit cell: Completed after 0 iterations at t[s]: 357.82 + FillingsUpdate: mu: -0.170581868 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02275 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.149 +ElecMinimize: Iter: 22 F: -3130.975225098276496 |grad|_K: 3.853e-08 alpha: 2.017e-01 linmin: 1.805e-08 t[s]: 358.87 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.139e-06 +Single-point solvation energy estimate, DeltaF = +0.002078538652313 + +Computing DFT-D3 correction: +# coordination-number Cr 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 8.539 11.841 11.841 8.539 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140119 +EvdW_8 = -0.244263 + +# Ionic positions in cartesian coordinates: +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.265779000000001 3.206515000000000 25.291792999999998 1 +ion Cr 0.809207000000000 1.145184000000000 29.158758000000002 1 +ion Cr 2.427620999999999 3.435551000000000 32.827417000000004 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.724027000000000 7.558213000000001 25.192640000000004 1 +ion Cr -0.732545000000000 5.496882000000001 29.059605000000001 1 +ion Cr 0.885869000000000 7.787250000000000 32.728264000000003 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.817725000000000 11.909910999999999 25.093487000000003 1 +ion Cr -2.274298000000000 9.848580000000002 28.960452000000007 1 +ion Cr -0.655884000000000 12.138948000000001 32.629111000000009 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.882518000000000 3.206515000000000 25.192640000000004 1 +ion Cr 5.425946000000001 1.145184000000000 29.059605000000001 1 +ion Cr 7.044360000000001 3.435551000000000 32.728264000000003 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.340766000000001 7.558213000000001 25.093487000000003 1 +ion Cr 3.884193000000001 5.496882000000001 28.960452000000007 1 +ion Cr 5.502607000000000 7.787250000000000 32.629111000000009 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.799014000000001 11.909910999999999 24.994334000000002 1 +ion Cr 2.342441000000000 9.848580000000002 28.861299000000002 1 +ion Cr 3.960855000000001 12.138948000000001 32.529958000000001 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.499257000000002 3.206515000000000 25.093487000000003 1 +ion Cr 10.042684000000000 1.145184000000000 28.960452000000007 1 +ion Cr 11.661098000000003 3.435551000000000 32.629111000000009 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.957505000000001 7.558213000000001 24.994334000000002 1 +ion Cr 8.500932000000001 5.496882000000001 28.861299000000002 1 +ion Cr 10.119346000000000 7.787250000000000 32.529958000000001 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.415751999999999 11.909910999999999 24.895181000000004 1 +ion Cr 6.959180000000001 9.848580000000002 28.762146000000001 1 +ion Cr 8.577593999999999 12.138948000000001 32.430805999999997 1 + +# Forces in Cartesian coordinates: +force Cr 0.000099656683497 0.000179303133154 0.006615669304067 0 +force Cr 0.000236646345053 0.000323805534536 -0.008480367352831 1 +force Cr 0.000472270937154 0.000680411670023 0.008465933002115 1 +force Cr 0.000252632890771 0.000378056166035 -0.006382810320067 1 +force Cr 0.000027303701934 0.000725653411317 0.006570267204741 0 +force Cr 0.000099241949758 -0.000149345249382 -0.008569380720028 1 +force Cr 0.000354603617503 0.000563583542160 0.008563924222701 1 +force Cr 0.000142169868358 -0.000454624661704 -0.006348700985933 1 +force Cr 0.000210454730056 -0.000319968284388 0.006599570303270 0 +force Cr 0.000328894948088 -0.000451413959607 -0.008494678274472 1 +force Cr 0.000530520532478 -0.000159401765703 0.008490863294369 1 +force Cr 0.000368554880016 -0.000092377501032 -0.006427994384031 1 +force Cr 0.000694065379469 0.000259010270600 0.006587282798348 0 +force Cr -0.000177393756861 0.000048595960239 -0.008559159921642 1 +force Cr 0.000415752749272 0.000521990594713 0.008550430045187 1 +force Cr -0.000455051163805 -0.000004881375715 -0.006345201993236 1 +force Cr 0.000586402407881 0.000863823500022 0.006525408583076 0 +force Cr -0.000285374022270 -0.000420324931059 -0.008624186554544 1 +force Cr 0.000291379807762 0.000417663141957 0.008619275389079 1 +force Cr -0.000594286766466 -0.000839309709272 -0.006350871655542 1 +force Cr 0.000486738327853 0.000009857191192 0.006514414492561 0 +force Cr -0.000418269284267 -0.000516439050303 -0.008566155820622 1 +force Cr 0.000187094578192 -0.000052921424614 0.008566357381384 1 +force Cr -0.000668561468659 -0.000253155273891 -0.006403974810068 1 +force Cr -0.000355747537072 0.000080220562072 0.006580489735560 0 +force Cr -0.000543806296351 0.000164209284654 -0.008502401456121 1 +force Cr -0.000323992703919 0.000446510604547 0.008501571809016 1 +force Cr -0.000206076419001 0.000320569556104 -0.006405849458065 1 +force Cr -0.000136604892317 0.000448291883059 0.006527675821976 0 +force Cr -0.000353287870844 -0.000564460624980 -0.008554128171172 1 +force Cr -0.000107120405424 0.000153994878386 0.008559245061221 1 +force Cr -0.000015540546713 -0.000735583626869 -0.006391365054308 1 +force Cr -0.000274463835378 -0.000352417078747 0.006543118834103 0 +force Cr -0.000475575925648 -0.000683473549886 -0.008471023937683 1 +force Cr -0.000232314528579 -0.000323652835925 0.008474054013465 1 +force Cr -0.000128586979113 -0.000164716446313 -0.006438764561926 1 + +# Energy components: + A_diel = 0.0019549044941069 + Eewald = 57838.2581098381560878 + EH = 60496.6614973909090622 + Eloc = -122133.7074100033059949 + Enl = 340.2177775497234506 + EvdW = -0.3843823640354392 + Exc = -403.3777173294712384 + Exc_core = 27.5250232605683820 + KE = 703.8333273105812395 +------------------------------------- + Etot = -3130.9718194423785462 + TS = 0.0034056558980928 +------------------------------------- + F = -3130.9752250982764963 + +IonicMinimize: Iter: 0 F: -3130.975225098276496 grad_max: 8.624e-03 t[s]: 362.70 + +#--- Lowdin population analysis --- +# oxidation-state Cr +0.271 +0.276 +0.278 +0.274 +0.271 +0.276 +0.278 +0.274 +0.270 +0.276 +0.277 +0.274 +0.270 +0.276 +0.277 +0.274 +0.271 +0.276 +0.278 +0.274 +0.271 +0.276 +0.278 +0.274 +0.271 +0.276 +0.278 +0.273 +0.270 +0.276 +0.277 +0.273 +0.271 +0.276 +0.278 +0.273 +# magnetic-moments Cr +0.001 -0.000 +0.000 -0.001 -0.001 +0.001 -0.001 +0.001 +0.000 -0.000 +0.000 -0.001 +0.000 -0.000 +0.000 +0.000 +0.001 -0.001 +0.001 -0.001 -0.002 +0.001 -0.000 +0.001 -0.002 +0.001 -0.001 +0.001 +0.000 -0.000 -0.000 -0.000 +0.002 -0.001 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Cr 8.550 11.829 11.836 8.559 8.550 11.831 11.838 8.560 8.550 11.829 11.837 8.558 8.550 11.831 11.838 8.560 8.551 11.831 11.840 8.560 8.551 11.830 11.839 8.558 8.550 11.829 11.837 8.558 8.551 11.830 11.839 8.558 8.550 11.828 11.837 8.557 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140116 +EvdW_8 = -0.244178 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779820 of unit cell: Completed after 10 iterations at t[s]: 363.78 + FillingsUpdate: mu: -0.170218098 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02204 Tot: +0.00004 ] +ElecMinimize: Iter: 0 F: -3130.976200432058249 |grad|_K: 1.817e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779834 of unit cell: Completed after 20 iterations at t[s]: 365.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779822 of unit cell: Completed after 19 iterations at t[s]: 366.06 + FillingsUpdate: mu: -0.171234703 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02201 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.106 +ElecMinimize: Iter: 1 F: -3130.976413855645660 |grad|_K: 1.170e-06 alpha: 1.584e-01 linmin: 7.089e-05 t[s]: 367.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779827 of unit cell: Completed after 8 iterations at t[s]: 367.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779831 of unit cell: Completed after 7 iterations at t[s]: 368.23 + FillingsUpdate: mu: -0.171205122 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02195 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.114 +ElecMinimize: Iter: 2 F: -3130.976573351088064 |grad|_K: 6.607e-07 alpha: 2.851e-01 linmin: -1.303e-05 t[s]: 369.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779839 of unit cell: Completed after 11 iterations at t[s]: 369.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779838 of unit cell: Completed after 2 iterations at t[s]: 370.39 + FillingsUpdate: mu: -0.170471879 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02190 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.127 +ElecMinimize: Iter: 3 F: -3130.976616476111758 |grad|_K: 3.992e-07 alpha: 2.414e-01 linmin: 1.972e-06 t[s]: 371.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779841 of unit cell: Completed after 3 iterations at t[s]: 371.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779842 of unit cell: Completed after 3 iterations at t[s]: 372.52 + FillingsUpdate: mu: -0.170447985 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02184 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 4 F: -3130.976638455936154 |grad|_K: 4.009e-07 alpha: 3.375e-01 linmin: 1.542e-04 t[s]: 373.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779847 of unit cell: Completed after 3 iterations at t[s]: 374.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779848 of unit cell: Completed after 3 iterations at t[s]: 374.67 + FillingsUpdate: mu: -0.170302248 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02170 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.154 +ElecMinimize: Iter: 5 F: -3130.976664789590814 |grad|_K: 4.202e-07 alpha: 4.020e-01 linmin: 5.288e-05 t[s]: 375.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779859 of unit cell: Completed after 7 iterations at t[s]: 376.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779859 of unit cell: Completed after 0 iterations at t[s]: 376.88 + FillingsUpdate: mu: -0.170312494 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02151 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 6 F: -3130.976693156640977 |grad|_K: 4.378e-07 alpha: 3.931e-01 linmin: 5.295e-05 t[s]: 377.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779870 of unit cell: Completed after 10 iterations at t[s]: 378.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779866 of unit cell: Completed after 7 iterations at t[s]: 379.07 + FillingsUpdate: mu: -0.170058207 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02134 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.135 +ElecMinimize: Iter: 7 F: -3130.976713009265040 |grad|_K: 3.615e-07 alpha: 2.542e-01 linmin: 2.139e-06 t[s]: 380.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779869 of unit cell: Completed after 8 iterations at t[s]: 380.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779869 of unit cell: Completed after 3 iterations at t[s]: 381.24 + FillingsUpdate: mu: -0.170083950 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02118 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.116 +ElecMinimize: Iter: 8 F: -3130.976728296494457 |grad|_K: 2.815e-07 alpha: 2.854e-01 linmin: -1.909e-04 t[s]: 382.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779869 of unit cell: Completed after 6 iterations at t[s]: 382.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779869 of unit cell: Completed after 0 iterations at t[s]: 383.43 + FillingsUpdate: mu: -0.170324423 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02106 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 9 F: -3130.976737170686647 |grad|_K: 2.347e-07 alpha: 2.703e-01 linmin: 2.282e-04 t[s]: 384.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779869 of unit cell: Completed after 3 iterations at t[s]: 385.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779869 of unit cell: Completed after 3 iterations at t[s]: 385.57 + FillingsUpdate: mu: -0.170276610 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02094 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 10 F: -3130.976743624926712 |grad|_K: 1.845e-07 alpha: 2.920e-01 linmin: -2.375e-04 t[s]: 386.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779869 of unit cell: Completed after 3 iterations at t[s]: 387.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779869 of unit cell: Completed after 0 iterations at t[s]: 387.71 + FillingsUpdate: mu: -0.170268901 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02083 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.116 +ElecMinimize: Iter: 11 F: -3130.976747715214970 |grad|_K: 1.361e-07 alpha: 2.888e-01 linmin: 3.442e-05 t[s]: 388.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779867 of unit cell: Completed after 3 iterations at t[s]: 389.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779867 of unit cell: Completed after 0 iterations at t[s]: 389.85 + FillingsUpdate: mu: -0.170274380 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02073 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 12 F: -3130.976750247857126 |grad|_K: 1.127e-07 alpha: 3.326e-01 linmin: -4.667e-04 t[s]: 390.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779864 of unit cell: Completed after 2 iterations at t[s]: 391.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779865 of unit cell: Completed after 0 iterations at t[s]: 392.08 + FillingsUpdate: mu: -0.170327897 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02065 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 13 F: -3130.976751773215256 |grad|_K: 8.634e-08 alpha: 2.825e-01 linmin: 3.092e-04 t[s]: 393.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779863 of unit cell: Completed after 3 iterations at t[s]: 393.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779863 of unit cell: Completed after 0 iterations at t[s]: 394.25 + FillingsUpdate: mu: -0.170351403 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02057 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.122 +ElecMinimize: Iter: 14 F: -3130.976752639833649 |grad|_K: 6.933e-08 alpha: 2.897e-01 linmin: -4.329e-04 t[s]: 395.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779861 of unit cell: Completed after 3 iterations at t[s]: 395.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779861 of unit cell: Completed after 0 iterations at t[s]: 396.42 + FillingsUpdate: mu: -0.170319040 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02048 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 15 F: -3130.976753246362478 |grad|_K: 5.468e-08 alpha: 3.000e-01 linmin: -2.545e-04 t[s]: 397.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779860 of unit cell: Completed after 2 iterations at t[s]: 398.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779860 of unit cell: Completed after 0 iterations at t[s]: 398.56 + FillingsUpdate: mu: -0.170298884 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02040 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 16 F: -3130.976753610930245 |grad|_K: 4.227e-08 alpha: 2.944e-01 linmin: -1.955e-04 t[s]: 399.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779859 of unit cell: Completed after 0 iterations at t[s]: 400.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779859 of unit cell: Completed after 0 iterations at t[s]: 400.68 + FillingsUpdate: mu: -0.170301148 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02030 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.122 +ElecMinimize: Iter: 17 F: -3130.976753889635347 |grad|_K: 3.922e-08 alpha: 3.746e-01 linmin: -2.510e-04 t[s]: 401.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779857 of unit cell: Completed after 2 iterations at t[s]: 402.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779858 of unit cell: Completed after 0 iterations at t[s]: 402.83 + FillingsUpdate: mu: -0.170353365 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02024 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.122 +ElecMinimize: Iter: 18 F: -3130.976753988632026 |grad|_K: 4.138e-08 alpha: 1.989e-01 linmin: 1.852e-04 t[s]: 403.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779858 of unit cell: Completed after 3 iterations at t[s]: 404.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779858 of unit cell: Completed after 0 iterations at t[s]: 404.97 + FillingsUpdate: mu: -0.170330814 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.124 +ElecMinimize: Iter: 19 F: -3130.976754078246358 |grad|_K: 3.324e-08 alpha: 1.362e-01 linmin: 4.233e-04 t[s]: 406.02 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.913e-07 + +Computing DFT-D3 correction: +# coordination-number Cr 8.550 11.829 11.836 8.559 8.550 11.831 11.838 8.560 8.550 11.829 11.837 8.558 8.550 11.831 11.838 8.560 8.551 11.831 11.840 8.560 8.551 11.830 11.839 8.558 8.550 11.829 11.837 8.558 8.551 11.830 11.839 8.558 8.550 11.828 11.837 8.557 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140116 +EvdW_8 = -0.244178 + +# Ionic positions in cartesian coordinates: +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.266015646345053 3.206838805534536 25.283312632647171 1 +ion Cr 0.809679270937154 1.145864411670023 29.167223933002116 1 +ion Cr 2.427873632890770 3.435929056166036 32.821034189679942 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.724126241949759 7.558063654750618 25.184070619279979 1 +ion Cr -0.732190396382497 5.497445583542160 29.068168924222704 1 +ion Cr 0.886011169868358 7.786795375338296 32.721915299014071 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.817396105051911 11.909459586040393 25.084992321725533 1 +ion Cr -2.273767479467522 9.848420598234298 28.968942863294377 1 +ion Cr -0.655515445119984 12.138855622498969 32.622683005615976 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.882340606243140 3.206563595960239 25.184080840078362 1 +ion Cr 5.426361752749273 1.145705990594713 29.068155430045188 1 +ion Cr 7.043904948836197 3.435546118624286 32.721918798006769 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.340480625977730 7.557792675068941 25.084862813445458 1 +ion Cr 3.884484379807764 5.497299663141958 28.969071275389084 1 +ion Cr 5.502012713233535 7.786410690290729 32.622760128344467 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.798595730715733 11.909394560949696 24.985767844179378 1 +ion Cr 2.342628094578191 9.848527078575389 28.869865357381382 1 +ion Cr 3.960186438531342 12.138694844726110 32.523554025189938 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.498713193703649 3.206679209284654 25.084984598543880 1 +ion Cr 10.042360007296082 1.145630510604547 28.968953571809021 1 +ion Cr 11.660891923581000 3.435871569556105 32.622705150541947 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.957151712129157 7.557648539375021 24.985779871828829 1 +ion Cr 8.500824879594576 5.497035994878386 28.869858245061224 1 +ion Cr 10.119330459453288 7.786514416373131 32.523566634945695 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.415276424074351 11.909227526450113 24.886709976062320 1 +ion Cr 6.958947685471422 9.848256347164078 28.770620054013467 1 +ion Cr 8.577465413020887 12.138783283553689 32.424367235438069 1 + +# Forces in Cartesian coordinates: +force Cr 0.000108735762386 0.000153464708597 0.006007421605053 0 +force Cr 0.000204552301258 0.000289356544748 -0.006885857188119 1 +force Cr 0.000385580791043 0.000545283057688 0.006532481756959 1 +force Cr 0.000227256350383 0.000311219246733 -0.005403433381822 1 +force Cr 0.000005359904947 0.000724079715349 0.005917533073610 0 +force Cr 0.000110307285771 -0.000118530597467 -0.006994465560038 1 +force Cr 0.000293118627648 0.000450390469199 0.006619256338862 1 +force Cr 0.000116759154281 -0.000374309581027 -0.005357455919187 1 +force Cr 0.000200084766006 -0.000351067337912 0.005944518042768 0 +force Cr 0.000288915950751 -0.000378353065627 -0.006893783532916 1 +force Cr 0.000442985483027 -0.000152940303648 0.006575367805631 1 +force Cr 0.000334025031576 -0.000070777727229 -0.005455935710150 1 +force Cr 0.000680457549097 0.000246724542381 0.005918941291563 0 +force Cr -0.000149095580306 0.000063804657530 -0.006995828742215 1 +force Cr 0.000325665815351 0.000423546859643 0.006623186414205 1 +force Cr -0.000399910784582 -0.000016689597143 -0.005356300801719 1 +force Cr 0.000594488986977 0.000841417619103 0.005839950878828 0 +force Cr -0.000238430024987 -0.000336673027328 -0.007052080358080 1 +force Cr 0.000233698885296 0.000332524025442 0.006690835905038 1 +force Cr -0.000502675140301 -0.000712948241792 -0.005362291750607 1 +force Cr 0.000469748602598 -0.000016066501042 0.005832968145250 0 +force Cr -0.000338794762149 -0.000442616524757 -0.006961359832301 1 +force Cr 0.000147905678440 -0.000063875761880 0.006645244086089 1 +force Cr -0.000585254115649 -0.000218675134938 -0.005447352232468 1 +force Cr -0.000397836995753 0.000071182464269 0.005943588662862 0 +force Cr -0.000452647124868 0.000145809335848 -0.006892963029538 1 +force Cr -0.000293325121963 0.000362798389799 0.006571862121932 1 +force Cr -0.000179407690509 0.000290827804901 -0.005463510698526 1 +force Cr -0.000172063813955 0.000437773562621 0.005834776823044 0 +force Cr -0.000303603801334 -0.000466475626932 -0.006963059322180 1 +force Cr -0.000110101865664 0.000118054940703 0.006646769869006 1 +force Cr -0.000012592762452 -0.000616631555427 -0.005447729281723 1 +force Cr -0.000282667657914 -0.000400373767124 0.005879446920293 0 +force Cr -0.000406302936819 -0.000575346454875 -0.006833868123783 1 +force Cr -0.000200516445349 -0.000281621590161 0.006564625744577 1 +force Cr -0.000095652050202 -0.000144577772689 -0.005534740320035 1 + +# Energy components: + A_diel = 0.0019429763506450 + Eewald = 57839.2094821668870281 + EH = 60497.6876354697888019 + Eloc = -122135.6962961073295446 + Enl = 340.2097156437527019 + EvdW = -0.3842939437220063 + Exc = -403.3856935294118671 + Exc_core = 27.5249734772823693 + KE = 703.8591928138544063 +------------------------------------- + Etot = -3130.9733410325493423 + TS = 0.0034130456971209 +------------------------------------- + F = -3130.9767540782463584 + +IonicMinimize: Iter: 1 F: -3130.976754078246358 grad_max: 7.052e-03 alpha: 1.000e+00 linmin: -8.804e-01 t[s]: 410.69 + +#--- Lowdin population analysis --- +# oxidation-state Cr +0.272 +0.277 +0.277 +0.272 +0.272 +0.277 +0.277 +0.272 +0.272 +0.277 +0.277 +0.272 +0.272 +0.277 +0.276 +0.272 +0.273 +0.277 +0.277 +0.272 +0.273 +0.277 +0.277 +0.272 +0.272 +0.277 +0.277 +0.272 +0.273 +0.277 +0.276 +0.272 +0.273 +0.277 +0.277 +0.273 +# magnetic-moments Cr +0.001 -0.000 +0.000 -0.001 -0.001 +0.001 -0.000 +0.001 +0.000 -0.000 +0.000 -0.001 +0.000 -0.000 +0.000 +0.000 +0.001 -0.001 +0.000 -0.001 -0.001 +0.001 -0.000 +0.001 -0.001 +0.001 -0.000 +0.001 +0.000 -0.000 -0.000 -0.000 +0.002 -0.001 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Cr 8.593 11.784 11.813 8.642 8.597 11.790 11.826 8.644 8.596 11.782 11.820 8.636 8.597 11.790 11.827 8.644 8.600 11.794 11.833 8.643 8.600 11.787 11.830 8.636 8.596 11.781 11.819 8.636 8.600 11.787 11.829 8.636 8.598 11.777 11.820 8.627 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140129 +EvdW_8 = -0.244009 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.779898 of unit cell: Completed after 22 iterations at t[s]: 411.74 + FillingsUpdate: mu: -0.199621865 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01953 Tot: +0.00002 ] +ElecMinimize: Iter: 0 F: -3129.754959026884535 |grad|_K: 1.128e-04 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781684 of unit cell: Completed after 24 iterations at t[s]: 413.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780119 of unit cell: Completed after 24 iterations at t[s]: 414.04 + FillingsUpdate: mu: -0.201101442 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02067 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.128 +ElecMinimize: Iter: 1 F: -3130.542478172352730 |grad|_K: 5.263e-05 alpha: 1.608e-01 linmin: 7.268e-03 t[s]: 415.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780292 of unit cell: Completed after 20 iterations at t[s]: 415.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780399 of unit cell: Completed after 19 iterations at t[s]: 416.25 + FillingsUpdate: mu: -0.170496714 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02028 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.157 +ElecMinimize: Iter: 2 F: -3130.814684864329138 |grad|_K: 1.648e-05 alpha: 2.556e-01 linmin: -2.185e-04 t[s]: 417.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780414 of unit cell: Completed after 14 iterations at t[s]: 417.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780413 of unit cell: Completed after 6 iterations at t[s]: 418.44 + FillingsUpdate: mu: -0.170854821 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02033 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 3 F: -3130.840964288884152 |grad|_K: 1.287e-05 alpha: 2.358e-01 linmin: -1.531e-06 t[s]: 419.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780405 of unit cell: Completed after 15 iterations at t[s]: 420.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780403 of unit cell: Completed after 12 iterations at t[s]: 420.61 + FillingsUpdate: mu: -0.159139961 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02013 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.242 +ElecMinimize: Iter: 4 F: -3130.862732106243129 |grad|_K: 1.332e-05 alpha: 3.211e-01 linmin: -8.796e-06 t[s]: 421.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780355 of unit cell: Completed after 19 iterations at t[s]: 422.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780331 of unit cell: Completed after 16 iterations at t[s]: 422.82 + FillingsUpdate: mu: -0.172129499 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01955 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.274 +ElecMinimize: Iter: 5 F: -3130.897832335835574 |grad|_K: 1.566e-05 alpha: 4.833e-01 linmin: 1.412e-05 t[s]: 423.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780339 of unit cell: Completed after 19 iterations at t[s]: 424.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780337 of unit cell: Completed after 16 iterations at t[s]: 425.04 + FillingsUpdate: mu: -0.164516688 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01900 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.292 +ElecMinimize: Iter: 6 F: -3130.936437983454653 |grad|_K: 1.482e-05 alpha: 3.861e-01 linmin: -1.541e-06 t[s]: 426.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780276 of unit cell: Completed after 13 iterations at t[s]: 426.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780285 of unit cell: Completed after 11 iterations at t[s]: 427.26 + FillingsUpdate: mu: -0.163930415 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01855 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.293 +ElecMinimize: Iter: 7 F: -3130.965478673067992 |grad|_K: 1.067e-05 alpha: 3.226e-01 linmin: 4.841e-06 t[s]: 428.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780160 of unit cell: Completed after 19 iterations at t[s]: 428.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780216 of unit cell: Completed after 19 iterations at t[s]: 429.44 + FillingsUpdate: mu: -0.167841837 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01842 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 8 F: -3130.973555568642041 |grad|_K: 6.654e-06 alpha: 1.743e-01 linmin: 1.341e-05 t[s]: 430.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780183 of unit cell: Completed after 18 iterations at t[s]: 431.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780195 of unit cell: Completed after 11 iterations at t[s]: 431.69 + FillingsUpdate: mu: -0.169550339 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01837 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.144 +ElecMinimize: Iter: 9 F: -3130.975588766161309 |grad|_K: 4.338e-06 alpha: 1.122e-01 linmin: -1.761e-07 t[s]: 432.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780192 of unit cell: Completed after 11 iterations at t[s]: 433.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780190 of unit cell: Completed after 12 iterations at t[s]: 433.85 + FillingsUpdate: mu: -0.170634803 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01828 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.168 +ElecMinimize: Iter: 10 F: -3130.977379186595954 |grad|_K: 2.907e-06 alpha: 2.324e-01 linmin: 5.403e-06 t[s]: 434.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780208 of unit cell: Completed after 15 iterations at t[s]: 435.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780205 of unit cell: Completed after 8 iterations at t[s]: 436.07 + FillingsUpdate: mu: -0.168953513 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01823 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.163 +ElecMinimize: Iter: 11 F: -3130.978082105787507 |grad|_K: 2.168e-06 alpha: 2.031e-01 linmin: 3.404e-05 t[s]: 437.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780215 of unit cell: Completed after 10 iterations at t[s]: 437.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780216 of unit cell: Completed after 8 iterations at t[s]: 438.25 + FillingsUpdate: mu: -0.168037869 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01816 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.154 +ElecMinimize: Iter: 12 F: -3130.978533662224436 |grad|_K: 1.920e-06 alpha: 2.347e-01 linmin: -1.987e-05 t[s]: 439.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780212 of unit cell: Completed after 12 iterations at t[s]: 439.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780212 of unit cell: Completed after 3 iterations at t[s]: 440.46 + FillingsUpdate: mu: -0.169002721 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01807 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.176 +ElecMinimize: Iter: 13 F: -3130.978905211281926 |grad|_K: 1.445e-06 alpha: 2.459e-01 linmin: 1.652e-07 t[s]: 441.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780202 of unit cell: Completed after 10 iterations at t[s]: 442.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780204 of unit cell: Completed after 3 iterations at t[s]: 442.64 + FillingsUpdate: mu: -0.169815600 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01800 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.211 +ElecMinimize: Iter: 14 F: -3130.979089748505430 |grad|_K: 1.116e-06 alpha: 2.159e-01 linmin: -5.294e-07 t[s]: 443.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780201 of unit cell: Completed after 10 iterations at t[s]: 444.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780200 of unit cell: Completed after 7 iterations at t[s]: 444.80 + FillingsUpdate: mu: -0.169797913 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01791 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.21 +ElecMinimize: Iter: 15 F: -3130.979227032386461 |grad|_K: 1.325e-06 alpha: 2.688e-01 linmin: -3.369e-05 t[s]: 445.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780202 of unit cell: Completed after 12 iterations at t[s]: 446.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780202 of unit cell: Completed after 3 iterations at t[s]: 446.94 + FillingsUpdate: mu: -0.169196070 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01775 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.226 +ElecMinimize: Iter: 16 F: -3130.979405293512173 |grad|_K: 1.034e-06 alpha: 2.463e-01 linmin: 6.194e-06 t[s]: 447.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780204 of unit cell: Completed after 8 iterations at t[s]: 448.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780204 of unit cell: Completed after 2 iterations at t[s]: 449.11 + FillingsUpdate: mu: -0.168736098 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01758 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.254 +ElecMinimize: Iter: 17 F: -3130.979539372018280 |grad|_K: 1.013e-06 alpha: 3.066e-01 linmin: -4.932e-06 t[s]: 450.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780203 of unit cell: Completed after 9 iterations at t[s]: 450.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780204 of unit cell: Completed after 8 iterations at t[s]: 451.28 + FillingsUpdate: mu: -0.169056417 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01742 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.234 +ElecMinimize: Iter: 18 F: -3130.979635122508625 |grad|_K: 9.269e-07 alpha: 2.272e-01 linmin: 3.812e-06 t[s]: 452.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780202 of unit cell: Completed after 10 iterations at t[s]: 452.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780203 of unit cell: Completed after 8 iterations at t[s]: 453.47 + FillingsUpdate: mu: -0.169376538 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01730 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.18 +ElecMinimize: Iter: 19 F: -3130.979692312755560 |grad|_K: 7.496e-07 alpha: 1.631e-01 linmin: -3.879e-06 t[s]: 454.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780204 of unit cell: Completed after 7 iterations at t[s]: 455.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780204 of unit cell: Completed after 3 iterations at t[s]: 455.65 + FillingsUpdate: mu: -0.169318891 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01715 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.193 +ElecMinimize: Iter: 20 F: -3130.979743956584116 |grad|_K: 5.291e-07 alpha: 2.242e-01 linmin: -5.094e-06 t[s]: 456.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780209 of unit cell: Completed after 8 iterations at t[s]: 457.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780209 of unit cell: Completed after 2 iterations at t[s]: 457.81 + FillingsUpdate: mu: -0.169191235 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01703 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 21 F: -3130.979772744120964 |grad|_K: 4.451e-07 alpha: 2.504e-01 linmin: -5.816e-05 t[s]: 458.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780214 of unit cell: Completed after 9 iterations at t[s]: 459.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780213 of unit cell: Completed after 3 iterations at t[s]: 459.94 + FillingsUpdate: mu: -0.169072825 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01693 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 22 F: -3130.979790132591916 |grad|_K: 3.854e-07 alpha: 2.117e-01 linmin: 5.383e-05 t[s]: 460.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780217 of unit cell: Completed after 8 iterations at t[s]: 461.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780216 of unit cell: Completed after 0 iterations at t[s]: 462.13 + FillingsUpdate: mu: -0.169098347 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01683 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.145 +ElecMinimize: Iter: 23 F: -3130.979802078638386 |grad|_K: 2.514e-07 alpha: 1.982e-01 linmin: 1.002e-04 t[s]: 463.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780217 of unit cell: Completed after 2 iterations at t[s]: 463.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780218 of unit cell: Completed after 2 iterations at t[s]: 464.31 + FillingsUpdate: mu: -0.169184797 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01674 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.147 +ElecMinimize: Iter: 24 F: -3130.979808785083605 |grad|_K: 2.236e-07 alpha: 2.615e-01 linmin: -6.254e-05 t[s]: 465.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780219 of unit cell: Completed after 3 iterations at t[s]: 465.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780219 of unit cell: Completed after 0 iterations at t[s]: 466.44 + FillingsUpdate: mu: -0.169196180 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01664 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 25 F: -3130.979814221042034 |grad|_K: 1.624e-07 alpha: 2.643e-01 linmin: -9.457e-05 t[s]: 467.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780219 of unit cell: Completed after 3 iterations at t[s]: 467.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780219 of unit cell: Completed after 0 iterations at t[s]: 468.53 + FillingsUpdate: mu: -0.169150260 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01655 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 26 F: -3130.979817333968185 |grad|_K: 1.483e-07 alpha: 2.872e-01 linmin: -3.554e-04 t[s]: 469.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780219 of unit cell: Completed after 3 iterations at t[s]: 470.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780219 of unit cell: Completed after 0 iterations at t[s]: 470.71 + FillingsUpdate: mu: -0.169119104 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01645 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.177 +ElecMinimize: Iter: 27 F: -3130.979819709621097 |grad|_K: 1.161e-07 alpha: 2.603e-01 linmin: -1.189e-05 t[s]: 471.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780219 of unit cell: Completed after 3 iterations at t[s]: 472.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780219 of unit cell: Completed after 0 iterations at t[s]: 472.86 + FillingsUpdate: mu: -0.169134537 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01636 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.178 +ElecMinimize: Iter: 28 F: -3130.979821078026816 |grad|_K: 1.059e-07 alpha: 2.478e-01 linmin: 1.027e-04 t[s]: 473.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780218 of unit cell: Completed after 3 iterations at t[s]: 474.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780218 of unit cell: Completed after 0 iterations at t[s]: 475.01 + FillingsUpdate: mu: -0.169149169 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01624 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.203 +ElecMinimize: Iter: 29 F: -3130.979822379424149 |grad|_K: 9.151e-08 alpha: 2.848e-01 linmin: -2.091e-04 t[s]: 476.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780217 of unit cell: Completed after 2 iterations at t[s]: 476.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780217 of unit cell: Completed after 0 iterations at t[s]: 477.14 + FillingsUpdate: mu: -0.169159181 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01612 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 30 F: -3130.979823292671426 |grad|_K: 8.743e-08 alpha: 2.585e-01 linmin: -4.390e-05 t[s]: 478.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780216 of unit cell: Completed after 3 iterations at t[s]: 478.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780217 of unit cell: Completed after 0 iterations at t[s]: 479.36 + FillingsUpdate: mu: -0.169149044 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01601 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 31 F: -3130.979823939565449 |grad|_K: 9.127e-08 alpha: 1.997e-01 linmin: 3.791e-04 t[s]: 480.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780216 of unit cell: Completed after 2 iterations at t[s]: 481.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780216 of unit cell: Completed after 0 iterations at t[s]: 481.57 + FillingsUpdate: mu: -0.169144072 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01589 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.199 +ElecMinimize: Iter: 32 F: -3130.979824432332862 |grad|_K: 6.277e-08 alpha: 1.650e-01 linmin: -1.414e-04 t[s]: 482.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780216 of unit cell: Completed after 0 iterations at t[s]: 483.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780215 of unit cell: Completed after 2 iterations at t[s]: 483.74 + FillingsUpdate: mu: -0.169153406 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01575 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 33 F: -3130.979824867769366 |grad|_K: 5.811e-08 alpha: 2.865e-01 linmin: 2.926e-04 t[s]: 484.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780215 of unit cell: Completed after 2 iterations at t[s]: 485.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780215 of unit cell: Completed after 0 iterations at t[s]: 485.86 + FillingsUpdate: mu: -0.169153756 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01561 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.213 +ElecMinimize: Iter: 34 F: -3130.979825188461746 |grad|_K: 4.718e-08 alpha: 2.533e-01 linmin: 3.620e-05 t[s]: 486.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780214 of unit cell: Completed after 3 iterations at t[s]: 487.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780214 of unit cell: Completed after 0 iterations at t[s]: 488.04 + FillingsUpdate: mu: -0.169145457 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01548 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.202 +ElecMinimize: Iter: 35 F: -3130.979825414397510 |grad|_K: 3.982e-08 alpha: 2.504e-01 linmin: -1.106e-04 t[s]: 489.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780214 of unit cell: Completed after 0 iterations at t[s]: 489.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780214 of unit cell: Completed after 0 iterations at t[s]: 490.18 + FillingsUpdate: mu: -0.169145611 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01535 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 36 F: -3130.979825601460107 |grad|_K: 3.532e-08 alpha: 2.808e-01 linmin: 4.012e-06 t[s]: 491.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780214 of unit cell: Completed after 2 iterations at t[s]: 491.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780214 of unit cell: Completed after 0 iterations at t[s]: 492.30 + FillingsUpdate: mu: -0.169175691 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01527 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.199 +ElecMinimize: Iter: 37 F: -3130.979825666001489 |grad|_K: 5.426e-08 alpha: 1.407e-01 linmin: 6.821e-04 t[s]: 493.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780213 of unit cell: Completed after 2 iterations at t[s]: 493.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780214 of unit cell: Completed after 0 iterations at t[s]: 494.47 + FillingsUpdate: mu: -0.169176935 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01518 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.289 +ElecMinimize: Iter: 38 F: -3130.979825714874551 |grad|_K: 3.142e-08 alpha: 6.433e-02 linmin: 1.847e-04 t[s]: 495.53 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.031e-05 + +Computing DFT-D3 correction: +# coordination-number Cr 8.593 11.784 11.813 8.642 8.597 11.790 11.826 8.644 8.596 11.782 11.820 8.636 8.597 11.790 11.827 8.644 8.600 11.794 11.833 8.643 8.600 11.787 11.830 8.636 8.596 11.781 11.819 8.636 8.600 11.787 11.829 8.636 8.598 11.777 11.820 8.627 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140129 +EvdW_8 = -0.244009 + +# Ionic positions in cartesian coordinates: +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.267385075414852 3.208959001327373 25.245806166829762 1 +ion Cr 0.811822874393533 1.148686406000276 29.195773180881474 1 +ion Cr 2.429566867943057 3.437711640890963 32.787058678051373 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.725338918112286 7.557474311529404 25.145224747834789 1 +ion Cr -0.730487008014138 5.499750072523534 29.097339189042533 1 +ion Cr 0.886674325729854 7.784650238375056 32.688566516546778 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.815372438595494 11.907155534818152 25.047518712662033 1 +ion Cr -2.271103154620115 9.847103637503411 28.998191781410888 1 +ion Cr -0.652980422155954 12.138557184820169 32.588096015253406 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.881424429073951 3.207412253711273 25.145028662039397 1 +ion Cr 5.427890354004069 1.148006885397565 29.097653527160155 1 +ion Cr 7.041100533519669 3.435193267247342 32.688541604097438 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.339043747139098 7.556053968903148 25.045433195115375 1 +ion Cr 3.885697729653060 5.498974856712188 28.999179679706817 1 +ion Cr 5.498860389563506 7.781880023522318 32.589321746720167 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.796767438689516 11.906504493110974 24.947729825714475 1 +ion Cr 2.343351166186419 9.847748862447936 28.899671424678615 1 +ion Cr 3.956125931072147 12.137233711853410 32.488789020469206 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.496019421636751 3.207730199723395 25.047661426743097 1 +ion Cr 10.040139636519285 1.147611620119137 28.997932262095091 1 +ion Cr 11.659666093584221 3.438084146326106 32.587550867798747 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.955153401339823 7.554940008069352 24.947496594264237 1 +ion Cr 8.499749225033616 5.497535246290643 28.899822898777575 1 +ion Cr 10.119262399042753 7.782757302151311 32.488581065751546 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.412648654332145 11.905674147282260 24.850400641653344 1 +ion Cr 6.957610912220326 9.846334942343278 28.799870290650148 1 +ion Cr 8.577124667078349 12.137772827363424 32.387908943235963 1 + +# Forces in Cartesian coordinates: +force Cr 0.000061351560613 0.000094535237957 0.003788344841456 0 +force Cr 0.000034768800977 0.000007398783703 -0.000678367271817 1 +force Cr -0.000012037236494 -0.000005260536706 -0.001143992098187 1 +force Cr 0.000003989764270 0.000065566668183 -0.001463753241807 1 +force Cr -0.000036470155103 0.000620725815142 0.003493589281180 0 +force Cr 0.000010484322185 -0.000025829660536 -0.000584605101501 1 +force Cr 0.000009619341403 -0.000060384286681 -0.001174796167805 1 +force Cr 0.000048626504498 -0.000146779063524 -0.001390212874602 1 +force Cr 0.000136628144047 -0.000386391699736 0.003579512090762 0 +force Cr -0.000010422433861 -0.000025118977001 -0.000579118877840 1 +force Cr 0.000057109448653 -0.000114709570072 -0.001220334093931 1 +force Cr 0.000064750886203 -0.000058083134501 -0.001570949363450 1 +force Cr 0.000600664002969 0.000166183197081 0.003494763644445 0 +force Cr -0.000040125974565 0.000022420502600 -0.000556289580563 1 +force Cr -0.000042892724845 0.000002241298619 -0.001234606727867 1 +force Cr -0.000099848919673 0.000020750678587 -0.001373858087116 1 +force Cr 0.000502491009608 0.000721938461258 0.003293016271973 0 +force Cr 0.000018651942745 -0.000028711387793 -0.000501788624927 1 +force Cr -0.000018468008499 -0.000018513906479 -0.001171406626782 1 +force Cr -0.000124789133720 -0.000162812446994 -0.001473575904452 1 +force Cr 0.000406468138098 -0.000095866890387 0.003296339489251 0 +force Cr -0.000005131904611 0.000021778596565 -0.000537142431050 1 +force Cr 0.000048797890561 -0.000113714015089 -0.001152714588723 1 +force Cr -0.000134335964262 -0.000040229180857 -0.001582457902195 1 +force Cr -0.000407581379971 -0.000007928204655 0.003579921502589 0 +force Cr -0.000046599647439 -0.000001280559268 -0.000588998657939 1 +force Cr -0.000110923181587 0.000031138268492 -0.001166591636373 1 +force Cr -0.000067470493597 0.000042825564911 -0.001567036644238 1 +force Cr -0.000223249670530 0.000347541984610 0.003302259455060 0 +force Cr -0.000004288028750 0.000009218539317 -0.000502957091216 1 +force Cr -0.000117344186969 0.000000325584381 -0.001206689785748 1 +force Cr 0.000016079618873 -0.000192974198566 -0.001556866274483 1 +force Cr -0.000318904074189 -0.000439774851921 0.003451753047011 0 +force Cr 0.000007807366441 -0.000026553367540 -0.000570324308549 1 +force Cr -0.000081038620545 -0.000105045726632 -0.001088689835271 1 +force Cr -0.000051197082650 -0.000030272537785 -0.001822762780519 1 + +# Energy components: + A_diel = 0.0018614013150620 + Eewald = 57856.0639172222363413 + EH = 60514.9804646699631121 + Eloc = -122169.9278507253766293 + Enl = 340.1761707770671137 + EvdW = -0.3841377492680378 + Exc = -403.4371360663699875 + Exc_core = 27.5247761214612758 + KE = 704.0255060365327608 +------------------------------------- + Etot = -3130.9764283124368376 + TS = 0.0033974024379180 +------------------------------------- + F = -3130.9798257148745506 + +IonicMinimize: Iter: 2 F: -3130.979825714874551 grad_max: 1.823e-03 alpha: 1.000e+00 linmin: -1.681e-01 t[s]: 507.33 + +#--- Lowdin population analysis --- +# oxidation-state Cr +0.272 +0.277 +0.277 +0.271 +0.272 +0.277 +0.277 +0.271 +0.272 +0.277 +0.277 +0.271 +0.272 +0.277 +0.277 +0.271 +0.272 +0.277 +0.277 +0.271 +0.272 +0.277 +0.277 +0.271 +0.272 +0.277 +0.277 +0.271 +0.272 +0.277 +0.277 +0.271 +0.272 +0.277 +0.277 +0.271 +# magnetic-moments Cr +0.001 -0.000 +0.000 -0.001 -0.001 +0.000 -0.000 +0.001 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 +0.000 +0.001 -0.000 +0.000 -0.001 -0.001 +0.000 -0.000 +0.001 -0.001 +0.000 -0.000 +0.001 +0.000 -0.000 +0.000 -0.000 +0.001 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Cr 8.599 11.790 11.818 8.650 8.604 11.797 11.833 8.652 8.603 11.787 11.825 8.643 8.605 11.797 11.833 8.651 8.608 11.801 11.840 8.651 8.607 11.793 11.836 8.643 8.603 11.787 11.825 8.643 8.607 11.793 11.837 8.643 8.605 11.781 11.826 8.634 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140156 +EvdW_8 = -0.244207 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780262 of unit cell: Completed after 10 iterations at t[s]: 508.41 + FillingsUpdate: mu: -0.169744895 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01456 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -3130.979684222620563 |grad|_K: 1.452e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780295 of unit cell: Completed after 18 iterations at t[s]: 510.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780266 of unit cell: Completed after 19 iterations at t[s]: 510.68 + FillingsUpdate: mu: -0.169393614 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01454 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.197 +ElecMinimize: Iter: 1 F: -3130.979792743077724 |grad|_K: 1.279e-06 alpha: 1.260e-01 linmin: 1.062e-04 t[s]: 511.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780271 of unit cell: Completed after 10 iterations at t[s]: 512.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780274 of unit cell: Completed after 9 iterations at t[s]: 512.84 + FillingsUpdate: mu: -0.169245422 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01447 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 2 F: -3130.979935678127731 |grad|_K: 7.452e-07 alpha: 2.139e-01 linmin: -3.990e-06 t[s]: 513.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780279 of unit cell: Completed after 8 iterations at t[s]: 514.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780278 of unit cell: Completed after 2 iterations at t[s]: 515.05 + FillingsUpdate: mu: -0.169295922 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01443 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.161 +ElecMinimize: Iter: 3 F: -3130.979974646229039 |grad|_K: 4.003e-07 alpha: 1.715e-01 linmin: -3.304e-05 t[s]: 516.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780280 of unit cell: Completed after 7 iterations at t[s]: 516.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780282 of unit cell: Completed after 3 iterations at t[s]: 517.21 + FillingsUpdate: mu: -0.169122253 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01437 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.155 +ElecMinimize: Iter: 4 F: -3130.979994678635649 |grad|_K: 3.427e-07 alpha: 3.042e-01 linmin: -5.089e-04 t[s]: 518.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780288 of unit cell: Completed after 8 iterations at t[s]: 518.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780286 of unit cell: Completed after 3 iterations at t[s]: 519.35 + FillingsUpdate: mu: -0.169129952 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01432 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 5 F: -3130.980005592437010 |grad|_K: 2.635e-07 alpha: 2.241e-01 linmin: 5.220e-04 t[s]: 520.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780290 of unit cell: Completed after 7 iterations at t[s]: 520.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780292 of unit cell: Completed after 3 iterations at t[s]: 521.51 + FillingsUpdate: mu: -0.169057686 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01424 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 6 F: -3130.980014050739555 |grad|_K: 2.123e-07 alpha: 2.982e-01 linmin: -1.109e-03 t[s]: 522.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780297 of unit cell: Completed after 3 iterations at t[s]: 523.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780296 of unit cell: Completed after 2 iterations at t[s]: 523.67 + FillingsUpdate: mu: -0.168988590 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01417 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.138 +ElecMinimize: Iter: 7 F: -3130.980018538918557 |grad|_K: 1.561e-07 alpha: 2.377e-01 linmin: 2.700e-04 t[s]: 524.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780299 of unit cell: Completed after 3 iterations at t[s]: 525.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780299 of unit cell: Completed after 3 iterations at t[s]: 525.88 + FillingsUpdate: mu: -0.169075593 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01410 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 8 F: -3130.980021372600731 |grad|_K: 1.227e-07 alpha: 2.880e-01 linmin: -8.738e-05 t[s]: 526.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780302 of unit cell: Completed after 3 iterations at t[s]: 527.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780302 of unit cell: Completed after 0 iterations at t[s]: 528.05 + FillingsUpdate: mu: -0.169088405 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01404 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 9 F: -3130.980022940049821 |grad|_K: 1.045e-07 alpha: 2.516e-01 linmin: 7.764e-04 t[s]: 529.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780305 of unit cell: Completed after 3 iterations at t[s]: 529.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780306 of unit cell: Completed after 0 iterations at t[s]: 530.16 + FillingsUpdate: mu: -0.169073090 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01394 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.149 +ElecMinimize: Iter: 10 F: -3130.980024398587375 |grad|_K: 9.058e-08 alpha: 3.294e-01 linmin: -1.415e-03 t[s]: 531.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780310 of unit cell: Completed after 2 iterations at t[s]: 531.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780310 of unit cell: Completed after 0 iterations at t[s]: 532.31 + FillingsUpdate: mu: -0.169084058 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01385 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 11 F: -3130.980025596662017 |grad|_K: 8.460e-08 alpha: 3.207e-01 linmin: -6.859e-05 t[s]: 533.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780313 of unit cell: Completed after 3 iterations at t[s]: 533.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780313 of unit cell: Completed after 0 iterations at t[s]: 534.48 + FillingsUpdate: mu: -0.169102648 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01375 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.157 +ElecMinimize: Iter: 12 F: -3130.980026371056283 |grad|_K: 9.103e-08 alpha: 2.574e-01 linmin: 6.757e-04 t[s]: 535.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780316 of unit cell: Completed after 2 iterations at t[s]: 536.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780315 of unit cell: Completed after 0 iterations at t[s]: 536.61 + FillingsUpdate: mu: -0.169106650 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01365 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.145 +ElecMinimize: Iter: 13 F: -3130.980026964297849 |grad|_K: 6.594e-08 alpha: 1.944e-01 linmin: 1.551e-04 t[s]: 537.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780317 of unit cell: Completed after 2 iterations at t[s]: 538.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780317 of unit cell: Completed after 0 iterations at t[s]: 538.73 + FillingsUpdate: mu: -0.169099032 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01356 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.161 +ElecMinimize: Iter: 14 F: -3130.980027394369245 |grad|_K: 4.507e-08 alpha: 2.385e-01 linmin: -1.182e-03 t[s]: 539.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780318 of unit cell: Completed after 1 iterations at t[s]: 540.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780318 of unit cell: Completed after 0 iterations at t[s]: 540.91 + FillingsUpdate: mu: -0.169089023 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01348 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.168 +ElecMinimize: Iter: 15 F: -3130.980027676654572 |grad|_K: 3.983e-08 alpha: 3.024e-01 linmin: -9.254e-04 t[s]: 541.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780318 of unit cell: Completed after 2 iterations at t[s]: 542.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780318 of unit cell: Completed after 0 iterations at t[s]: 543.07 + FillingsUpdate: mu: -0.169078485 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01339 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.179 +ElecMinimize: Iter: 16 F: -3130.980027867167337 |grad|_K: 3.583e-08 alpha: 2.751e-01 linmin: -5.804e-04 t[s]: 544.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780318 of unit cell: Completed after 3 iterations at t[s]: 544.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780318 of unit cell: Completed after 0 iterations at t[s]: 545.21 + FillingsUpdate: mu: -0.169078054 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01332 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.155 +ElecMinimize: Iter: 17 F: -3130.980027981552666 |grad|_K: 3.380e-08 alpha: 1.958e-01 linmin: 1.503e-03 t[s]: 546.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780318 of unit cell: Completed after 0 iterations at t[s]: 546.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780317 of unit cell: Completed after 2 iterations at t[s]: 547.36 + FillingsUpdate: mu: -0.169073221 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01322 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.148 +ElecMinimize: Iter: 18 F: -3130.980028040425168 |grad|_K: 2.894e-08 alpha: 2.421e-01 linmin: 1.656e-03 t[s]: 548.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780317 of unit cell: Completed after 0 iterations at t[s]: 548.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780317 of unit cell: Completed after 0 iterations at t[s]: 549.50 + FillingsUpdate: mu: -0.169073219 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01311 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.157 +ElecMinimize: Iter: 19 F: -3130.980028115749519 |grad|_K: 2.126e-08 alpha: 2.739e-01 linmin: 8.355e-06 t[s]: 550.53 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.306e-08 + +Computing DFT-D3 correction: +# coordination-number Cr 8.599 11.790 11.818 8.650 8.604 11.797 11.833 8.652 8.603 11.787 11.825 8.643 8.605 11.797 11.833 8.651 8.608 11.801 11.840 8.651 8.607 11.793 11.836 8.643 8.603 11.787 11.825 8.643 8.607 11.793 11.837 8.643 8.605 11.781 11.826 8.634 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140156 +EvdW_8 = -0.244207 + +# Ionic positions in cartesian coordinates: +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.267662169511120 3.209129529636511 25.239714589794925 1 +ion Cr 0.811888596946549 1.148832450593086 29.191209634491685 1 +ion Cr 2.429692321653528 3.438186007065606 32.776837985549967 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.725470154592185 7.557294115860636 25.139573729193909 1 +ion Cr -0.730328445993383 5.499557814156144 29.092642447463845 1 +ion Cr 0.886985459467042 7.783702284611778 32.678791914194292 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.815306574706718 11.906874132557014 25.041980313382659 1 +ion Cr -2.270621736744167 9.846386445742294 28.993245814430072 1 +ion Cr -0.652466158799738 12.138215703848804 32.577243016787307 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.881145118868476 3.207587644465335 25.139522869106028 1 +ion Cr 5.427747559377083 1.148161848314030 29.092643734183902 1 +ion Cr 7.040374280507313 3.435287606484865 32.678856226121404 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.339058867644801 7.555786451288779 25.040207070214759 1 +ion Cr 3.885670470656586 5.498976207470959 28.994557975261216 1 +ion Cr 5.497973297344299 7.780697126972099 32.579078664691465 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.796625645569957 11.906448168281717 24.942390364303645 1 +ion Cr 2.343667341166937 9.847070380129262 28.895135032884138 1 +ion Cr 3.955131138023695 12.136920652881290 32.477861834150083 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.495594490657075 3.207787284881834 25.042076949933563 1 +ion Cr 10.039388013630230 1.147907287195095 28.993269009839445 1 +ion Cr 11.659216184947571 3.438456929021208 32.576686291294131 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.955007015627345 7.554824069428697 24.942332685988063 1 +ion Cr 8.499032311925706 5.497568468822423 28.894995933449451 1 +ion Cr 10.119347517696028 7.781453878275566 32.477783156466089 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.412530729021013 11.905308015908425 24.844980313515478 1 +ion Cr 6.957078737235415 9.845633676292996 28.795655589525456 1 +ion Cr 8.576818502170575 12.137542832659427 32.375546006470728 1 + +# Forces in Cartesian coordinates: +force Cr 0.000044714894434 0.000070750797659 0.003423967850728 0 +force Cr -0.000051527708481 -0.000055439266691 -0.000122302191330 1 +force Cr -0.000091621327238 -0.000135939198814 -0.001557892797727 1 +force Cr -0.000080210459369 -0.000111928682466 -0.000830270650160 1 +force Cr -0.000067652556782 0.000608731997250 0.003117736117902 0 +force Cr -0.000016290466391 0.000000373977572 -0.000095224752322 1 +force Cr -0.000071179230693 -0.000111655686771 -0.001575924537112 1 +force Cr -0.000060002815495 -0.000018510571389 -0.000792187830548 1 +force Cr 0.000117040123258 -0.000381252644087 0.003218158181940 0 +force Cr -0.000037032776971 0.000003082252471 -0.000074163969814 1 +force Cr -0.000037776923500 -0.000024373178530 -0.001546026753934 1 +force Cr -0.000060757866911 -0.000078245848644 -0.000899378250720 1 +force Cr 0.000597822590780 0.000133567765497 0.003111198854537 0 +force Cr 0.000014594158614 -0.000022307915644 -0.000090607850317 1 +force Cr -0.000086448717492 -0.000108334675308 -0.001559136965069 1 +force Cr 0.000011587044536 -0.000050690455443 -0.000796566004409 1 +force Cr 0.000491371672829 0.000703809366354 0.002896006878121 0 +force Cr 0.000022280664346 0.000055178378097 -0.000058793496258 1 +force Cr -0.000064966799211 -0.000093810660252 -0.001559040481410 1 +force Cr 0.000034396647697 0.000039339274651 -0.000839498141462 1 +force Cr 0.000396916992366 -0.000090632377267 0.002931155766711 0 +force Cr 0.000035647059548 0.000029890038788 -0.000052896536079 1 +force Cr -0.000046025953476 0.000013960333881 -0.001568589887999 1 +force Cr -0.000000551745904 0.000016448449465 -0.000874927879412 1 +force Cr -0.000396617737845 -0.000022757877647 0.003224197855285 0 +force Cr 0.000025120228868 -0.000041180586649 -0.000085158710225 1 +force Cr -0.000013505733605 -0.000047250898585 -0.001559825296392 1 +force Cr -0.000054538809890 -0.000076942934486 -0.000870460091170 1 +force Cr -0.000214719767948 0.000341269096643 0.002928875166018 0 +force Cr 0.000026948772811 0.000037946251857 -0.000047240421042 1 +force Cr 0.000025983086511 -0.000035690792701 -0.001552175927549 1 +force Cr 0.000010724482781 -0.000005918306846 -0.000871947668788 1 +force Cr -0.000308963647367 -0.000429137260808 0.003103776126660 0 +force Cr 0.000021892462158 0.000047402066219 -0.000056269490366 1 +force Cr 0.000050851288733 0.000069123906987 -0.001528083250208 1 +force Cr -0.000024586731789 -0.000034085181029 -0.001018430994850 1 + +# Energy components: + A_diel = 0.0018530254061401 + Eewald = 57870.7750264849673840 + EH = 60529.7396469690866070 + Eloc = -122199.4224935842794366 + Enl = 340.1701403073647612 + EvdW = -0.3843634922971978 + Exc = -403.4513973174105672 + Exc_core = 27.5248186015369569 + KE = 704.0701297647513002 +------------------------------------- + Etot = -3130.9766392408710090 + TS = 0.0033888748783886 +------------------------------------- + F = -3130.9800281157495192 + +IonicMinimize: Iter: 3 F: -3130.980028115749519 grad_max: 1.576e-03 alpha: 1.000e+00 linmin: -3.608e-01 t[s]: 553.85 + +#--- Lowdin population analysis --- +# oxidation-state Cr +0.273 +0.278 +0.277 +0.269 +0.272 +0.278 +0.277 +0.269 +0.273 +0.278 +0.277 +0.270 +0.272 +0.278 +0.277 +0.269 +0.272 +0.278 +0.276 +0.269 +0.272 +0.278 +0.276 +0.270 +0.273 +0.278 +0.277 +0.270 +0.272 +0.278 +0.277 +0.270 +0.273 +0.278 +0.277 +0.270 +# magnetic-moments Cr +0.001 -0.000 +0.000 -0.001 -0.001 +0.000 -0.000 +0.001 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 +0.000 +0.001 -0.000 +0.000 -0.001 -0.001 +0.000 -0.000 +0.001 -0.001 +0.000 -0.000 +0.001 +0.000 -0.000 +0.000 -0.000 +0.001 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Cr 8.619 11.824 11.845 8.653 8.624 11.831 11.855 8.653 8.622 11.824 11.852 8.651 8.623 11.830 11.854 8.653 8.627 11.833 11.854 8.652 8.626 11.828 11.858 8.650 8.622 11.823 11.852 8.650 8.625 11.828 11.856 8.650 8.623 11.819 11.849 8.647 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140252 +EvdW_8 = -0.244950 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780522 of unit cell: Completed after 22 iterations at t[s]: 554.90 + FillingsUpdate: mu: -0.258113218 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01267 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -3130.398711248760719 |grad|_K: 8.107e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.794928 of unit cell: Completed after 34 iterations at t[s]: 556.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780640 of unit cell: Completed after 26 iterations at t[s]: 557.21 + FillingsUpdate: mu: -0.182914241 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01268 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 1 F: -3130.762872187774065 |grad|_K: 3.371e-05 alpha: 1.383e-01 linmin: 1.630e-03 t[s]: 558.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780751 of unit cell: Completed after 19 iterations at t[s]: 558.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780849 of unit cell: Completed after 19 iterations at t[s]: 559.42 + FillingsUpdate: mu: -0.164859333 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01264 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 2 F: -3130.879337824355389 |grad|_K: 1.997e-05 alpha: 2.560e-01 linmin: 2.482e-05 t[s]: 560.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780840 of unit cell: Completed after 20 iterations at t[s]: 561.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780842 of unit cell: Completed after 15 iterations at t[s]: 561.62 + FillingsUpdate: mu: -0.161450640 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01262 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 3 F: -3130.906343183778972 |grad|_K: 8.659e-06 alpha: 1.656e-01 linmin: 5.823e-05 t[s]: 562.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780802 of unit cell: Completed after 19 iterations at t[s]: 563.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780752 of unit cell: Completed after 19 iterations at t[s]: 563.83 + FillingsUpdate: mu: -0.169852972 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01258 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.165 +ElecMinimize: Iter: 4 F: -3130.917962684377926 |grad|_K: 8.580e-06 alpha: 3.783e-01 linmin: -2.871e-05 t[s]: 564.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780710 of unit cell: Completed after 19 iterations at t[s]: 565.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780707 of unit cell: Completed after 8 iterations at t[s]: 566.03 + FillingsUpdate: mu: -0.176052604 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01250 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.199 +ElecMinimize: Iter: 5 F: -3130.930150124303509 |grad|_K: 1.001e-05 alpha: 4.032e-01 linmin: -1.610e-05 t[s]: 567.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780710 of unit cell: Completed after 20 iterations at t[s]: 567.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780708 of unit cell: Completed after 19 iterations at t[s]: 568.26 + FillingsUpdate: mu: -0.163021687 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01237 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 6 F: -3130.943345314142789 |grad|_K: 1.175e-05 alpha: 3.188e-01 linmin: 2.434e-05 t[s]: 569.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780638 of unit cell: Completed after 13 iterations at t[s]: 569.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780635 of unit cell: Completed after 7 iterations at t[s]: 570.47 + FillingsUpdate: mu: -0.161689344 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01215 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.178 +ElecMinimize: Iter: 7 F: -3130.961909119233496 |grad|_K: 1.042e-05 alpha: 3.299e-01 linmin: -8.778e-05 t[s]: 571.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780497 of unit cell: Completed after 19 iterations at t[s]: 572.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780554 of unit cell: Completed after 19 iterations at t[s]: 572.71 + FillingsUpdate: mu: -0.171108330 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01203 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.146 +ElecMinimize: Iter: 8 F: -3130.970675832343204 |grad|_K: 6.956e-06 alpha: 1.902e-01 linmin: -1.689e-05 t[s]: 573.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780526 of unit cell: Completed after 15 iterations at t[s]: 574.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780518 of unit cell: Completed after 10 iterations at t[s]: 574.91 + FillingsUpdate: mu: -0.169316691 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01194 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 9 F: -3130.975465727628034 |grad|_K: 5.004e-06 alpha: 2.408e-01 linmin: -1.015e-05 t[s]: 575.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780531 of unit cell: Completed after 11 iterations at t[s]: 576.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780532 of unit cell: Completed after 3 iterations at t[s]: 577.06 + FillingsUpdate: mu: -0.168953557 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01187 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 10 F: -3130.978002137345811 |grad|_K: 3.319e-06 alpha: 2.469e-01 linmin: -4.570e-06 t[s]: 578.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780549 of unit cell: Completed after 10 iterations at t[s]: 578.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780551 of unit cell: Completed after 7 iterations at t[s]: 579.19 + FillingsUpdate: mu: -0.169242195 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01182 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.135 +ElecMinimize: Iter: 11 F: -3130.979232875834441 |grad|_K: 2.729e-06 alpha: 2.728e-01 linmin: 8.264e-06 t[s]: 580.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780560 of unit cell: Completed after 11 iterations at t[s]: 580.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780558 of unit cell: Completed after 6 iterations at t[s]: 581.37 + FillingsUpdate: mu: -0.168826642 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01177 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.124 +ElecMinimize: Iter: 12 F: -3130.979926454915130 |grad|_K: 1.794e-06 alpha: 2.276e-01 linmin: 1.591e-06 t[s]: 582.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780560 of unit cell: Completed after 11 iterations at t[s]: 583.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780560 of unit cell: Completed after 3 iterations at t[s]: 583.70 + FillingsUpdate: mu: -0.169413528 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01173 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.126 +ElecMinimize: Iter: 13 F: -3130.980245043274863 |grad|_K: 1.209e-06 alpha: 2.419e-01 linmin: 4.153e-07 t[s]: 584.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780562 of unit cell: Completed after 6 iterations at t[s]: 585.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780562 of unit cell: Completed after 0 iterations at t[s]: 585.86 + FillingsUpdate: mu: -0.169209825 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01170 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 14 F: -3130.980386949988315 |grad|_K: 8.195e-07 alpha: 2.370e-01 linmin: 6.751e-05 t[s]: 586.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780567 of unit cell: Completed after 10 iterations at t[s]: 587.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780568 of unit cell: Completed after 3 iterations at t[s]: 588.01 + FillingsUpdate: mu: -0.168770349 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01165 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 15 F: -3130.980466993676600 |grad|_K: 7.563e-07 alpha: 2.917e-01 linmin: -1.549e-05 t[s]: 589.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780573 of unit cell: Completed after 10 iterations at t[s]: 589.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780572 of unit cell: Completed after 3 iterations at t[s]: 590.23 + FillingsUpdate: mu: -0.169047489 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01160 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 16 F: -3130.980527726252603 |grad|_K: 5.181e-07 alpha: 2.590e-01 linmin: 3.758e-05 t[s]: 591.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780574 of unit cell: Completed after 2 iterations at t[s]: 591.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780574 of unit cell: Completed after 2 iterations at t[s]: 592.40 + FillingsUpdate: mu: -0.169118912 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01155 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 17 F: -3130.980561425234555 |grad|_K: 4.867e-07 alpha: 3.074e-01 linmin: -5.728e-06 t[s]: 593.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780576 of unit cell: Completed after 3 iterations at t[s]: 593.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780576 of unit cell: Completed after 2 iterations at t[s]: 594.53 + FillingsUpdate: mu: -0.169062951 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01148 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.174 +ElecMinimize: Iter: 18 F: -3130.980588936019558 |grad|_K: 3.843e-07 alpha: 2.836e-01 linmin: 5.249e-06 t[s]: 595.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780579 of unit cell: Completed after 3 iterations at t[s]: 596.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780579 of unit cell: Completed after 0 iterations at t[s]: 596.68 + FillingsUpdate: mu: -0.169050311 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01141 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.195 +ElecMinimize: Iter: 19 F: -3130.980606769509905 |grad|_K: 3.588e-07 alpha: 2.951e-01 linmin: -2.496e-05 t[s]: 597.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780582 of unit cell: Completed after 6 iterations at t[s]: 598.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780582 of unit cell: Completed after 0 iterations at t[s]: 598.84 + FillingsUpdate: mu: -0.169005065 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01132 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.213 +ElecMinimize: Iter: 20 F: -3130.980623685975388 |grad|_K: 3.142e-07 alpha: 3.192e-01 linmin: -2.359e-05 t[s]: 599.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780584 of unit cell: Completed after 7 iterations at t[s]: 600.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780583 of unit cell: Completed after 3 iterations at t[s]: 600.99 + FillingsUpdate: mu: -0.169114885 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01123 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.224 +ElecMinimize: Iter: 21 F: -3130.980634442000792 |grad|_K: 2.661e-07 alpha: 2.643e-01 linmin: 1.578e-05 t[s]: 602.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780585 of unit cell: Completed after 3 iterations at t[s]: 602.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780585 of unit cell: Completed after 3 iterations at t[s]: 603.17 + FillingsUpdate: mu: -0.169180269 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01114 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.232 +ElecMinimize: Iter: 22 F: -3130.980642994381924 |grad|_K: 2.328e-07 alpha: 2.979e-01 linmin: 1.894e-05 t[s]: 604.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780588 of unit cell: Completed after 5 iterations at t[s]: 604.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780587 of unit cell: Completed after 2 iterations at t[s]: 605.36 + FillingsUpdate: mu: -0.169023537 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01105 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 23 F: -3130.980648295501851 |grad|_K: 1.897e-07 alpha: 2.410e-01 linmin: 1.753e-05 t[s]: 606.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780588 of unit cell: Completed after 3 iterations at t[s]: 606.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780588 of unit cell: Completed after 0 iterations at t[s]: 607.50 + FillingsUpdate: mu: -0.169056507 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01096 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 24 F: -3130.980652156495580 |grad|_K: 1.525e-07 alpha: 2.628e-01 linmin: -7.309e-05 t[s]: 608.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780589 of unit cell: Completed after 3 iterations at t[s]: 609.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780589 of unit cell: Completed after 0 iterations at t[s]: 609.62 + FillingsUpdate: mu: -0.169089226 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01088 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.224 +ElecMinimize: Iter: 25 F: -3130.980654513221452 |grad|_K: 1.171e-07 alpha: 2.422e-01 linmin: 2.212e-05 t[s]: 610.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780589 of unit cell: Completed after 2 iterations at t[s]: 611.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780589 of unit cell: Completed after 0 iterations at t[s]: 611.79 + FillingsUpdate: mu: -0.169076552 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01079 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 26 F: -3130.980656096632629 |grad|_K: 9.484e-08 alpha: 2.833e-01 linmin: -5.355e-05 t[s]: 612.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 3 iterations at t[s]: 613.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 613.95 + FillingsUpdate: mu: -0.169068773 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01072 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 27 F: -3130.980656976108094 |grad|_K: 7.855e-08 alpha: 2.338e-01 linmin: 2.104e-04 t[s]: 614.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 3 iterations at t[s]: 615.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 616.13 + FillingsUpdate: mu: -0.169055373 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01064 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.198 +ElecMinimize: Iter: 28 F: -3130.980657607693956 |grad|_K: 6.368e-08 alpha: 2.574e-01 linmin: -4.299e-04 t[s]: 617.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 617.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 618.29 + FillingsUpdate: mu: -0.169055501 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01056 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 29 F: -3130.980658074534404 |grad|_K: 5.400e-08 alpha: 2.650e-01 linmin: -1.477e-06 t[s]: 619.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 3 iterations at t[s]: 619.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 620.38 + FillingsUpdate: mu: -0.169068460 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01052 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.202 +ElecMinimize: Iter: 30 F: -3130.980658235072951 |grad|_K: 7.526e-08 alpha: 1.486e-01 linmin: 1.754e-03 t[s]: 621.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 2 iterations at t[s]: 621.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 622.54 + FillingsUpdate: mu: -0.169065029 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01046 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.203 +ElecMinimize: Iter: 31 F: -3130.980658371132449 |grad|_K: 4.587e-08 alpha: 8.034e-02 linmin: 5.140e-04 t[s]: 623.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 624.14 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.410065e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 2 iterations at t[s]: 624.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 625.24 + FillingsUpdate: mu: -0.169048518 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01039 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.21 +ElecMinimize: Iter: 32 F: -3130.980658536675037 |grad|_K: 3.678e-08 alpha: 1.942e-01 linmin: 1.472e-03 t[s]: 626.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 3 iterations at t[s]: 626.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 627.40 + FillingsUpdate: mu: -0.169049746 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01034 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 33 F: -3130.980658623654563 |grad|_K: 2.814e-08 alpha: 1.688e-01 linmin: -6.548e-04 t[s]: 628.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 628.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 629.54 + FillingsUpdate: mu: -0.169049940 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01025 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 34 F: -3130.980658726073216 |grad|_K: 2.573e-08 alpha: 3.038e-01 linmin: 2.227e-05 t[s]: 630.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 2 iterations at t[s]: 631.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 631.70 + FillingsUpdate: mu: -0.169067378 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01020 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 35 F: -3130.980658766767647 |grad|_K: 3.475e-08 alpha: 1.621e-01 linmin: 7.831e-04 t[s]: 632.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 2 iterations at t[s]: 633.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780590 of unit cell: Completed after 0 iterations at t[s]: 633.86 + FillingsUpdate: mu: -0.169066448 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01015 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.213 +ElecMinimize: Iter: 36 F: -3130.980658794404462 |grad|_K: 2.264e-08 alpha: 8.080e-02 linmin: 2.576e-04 t[s]: 634.90 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.130e-08 + +Computing DFT-D3 correction: +# coordination-number Cr 8.619 11.824 11.845 8.653 8.624 11.831 11.855 8.653 8.622 11.824 11.852 8.651 8.623 11.830 11.854 8.653 8.627 11.833 11.854 8.652 8.626 11.828 11.858 8.650 8.622 11.823 11.852 8.650 8.625 11.828 11.856 8.650 8.623 11.819 11.849 8.647 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140252 +EvdW_8 = -0.244950 + +# Ionic positions in cartesian coordinates: +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.266496298252213 3.208109520406557 25.224443786382274 1 +ion Cr 0.810125514804040 1.146126321859150 29.164643701951231 1 +ion Cr 2.427858765030424 3.435430915063505 32.747397233325195 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.725178144903486 7.557147464846568 25.124554602115342 1 +ion Cr -0.731778306146541 5.497531495768185 29.065843445000372 1 +ion Cr 0.885360815524071 7.782913284281872 32.650260193106455 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.815742827744916 11.906279734213170 25.027715907850759 1 +ion Cr -2.270985523169472 9.845789668813440 28.967346292743382 1 +ion Cr -0.653745824931981 12.136050567487672 32.546114386384787 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.881392386232683 3.206993427831818 25.124542478311106 1 +ion Cr 5.426122937374341 1.145956906037450 29.066520071712183 1 +ion Cr 7.040243486147291 3.433757763352426 32.650148688413658 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.339142244363741 7.556751964992441 25.025829167132727 1 +ion Cr 3.884375814469378 5.497070726187680 28.968352666766027 1 +ion Cr 5.498354548625517 7.780924545255670 32.549483448971429 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.796956830769748 11.906329772147181 24.928453702179489 1 +ion Cr 2.342505320184118 9.847735620263506 28.868504512404279 1 +ion Cr 3.954402714733060 12.137083976005201 32.447489648886332 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.495543833711082 3.206916126614744 25.027531503302644 1 +ion Cr 10.038803068315676 1.147207887774178 28.966798252575085 1 +ion Cr 11.657542932162658 3.436708218381404 32.546365667212690 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.955174039715748 7.554916423495531 24.928444859652210 1 +ion Cr 8.499956953658844 5.496804410692882 28.869010937495865 1 +ion Cr 10.119570588067859 7.780691641735049 32.447415350162650 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.412305599499428 11.905575092806869 24.831285755929098 1 +ion Cr 6.958390416557132 9.847382712476888 28.769792867181586 1 +ion Cr 8.576094157813655 12.136392588446546 32.341792404184126 1 + +# Forces in Cartesian coordinates: +force Cr 0.000044321018520 0.000058836579312 0.002329175489287 0 +force Cr 0.000159519181535 0.000091375943420 0.000257067456609 1 +force Cr 0.000079837641897 0.000192126071754 -0.001402463360134 1 +force Cr 0.000044618897501 0.000132862227103 -0.000935033361226 1 +force Cr -0.000083602864435 0.000604579306958 0.002006355745076 0 +force Cr 0.000033661996597 -0.000027891839111 0.000350239632472 1 +force Cr 0.000119506760483 0.000062187498076 -0.001273379883695 1 +force Cr 0.000111737351117 -0.000076065884715 -0.000962403677100 1 +force Cr 0.000086586421296 -0.000417693946084 0.002160279959335 0 +force Cr 0.000025655469455 0.000034743994230 0.000148238561949 1 +force Cr 0.000046663368764 -0.000181710321069 -0.001496635066090 1 +force Cr 0.000085643920021 -0.000030729865022 -0.000732388893179 1 +force Cr 0.000601985770521 0.000122863501459 0.002034004909410 0 +force Cr -0.000103707178640 0.000074716076248 0.000349243613658 1 +force Cr 0.000063892893074 0.000158808914065 -0.001402794625958 1 +force Cr -0.000072747844390 0.000064571082039 -0.000927135704023 1 +force Cr 0.000484192741401 0.000690348068900 0.001804074819871 0 +force Cr -0.000012074826771 -0.000190893602205 0.000356717173176 1 +force Cr 0.000076575450567 0.000138236571358 -0.001235626370478 1 +force Cr -0.000123547365547 -0.000122259090311 -0.001034186397423 1 +force Cr 0.000382428079143 -0.000137750895136 0.001842378520745 0 +force Cr -0.000086510758980 0.000009795360694 0.000183777505831 1 +force Cr 0.000117599837768 -0.000283181906361 -0.001289572544064 1 +force Cr -0.000077385563692 -0.000104408396153 -0.000819454334812 1 +force Cr -0.000419568159689 -0.000060196877433 0.002133675951134 0 +force Cr -0.000048155728783 0.000087288339486 0.000183161319908 1 +force Cr -0.000147664485032 0.000007752185565 -0.001385872393881 1 +force Cr -0.000035583970387 0.000050487609332 -0.000792354710936 1 +force Cr -0.000258831865251 0.000315696945371 0.001866980178902 0 +force Cr -0.000038764183383 -0.000032352494927 0.000179683673540 1 +force Cr -0.000267869445975 -0.000018375659994 -0.001391597326455 1 +force Cr -0.000046058918607 -0.000137868210292 -0.000788582174716 1 +force Cr -0.000349481886415 -0.000490039409505 0.002049142458855 0 +force Cr 0.000036194237865 -0.000073912254461 0.000081749127168 1 +force Cr -0.000292782370635 -0.000385080430817 -0.001429135506606 1 +force Cr -0.000078494725749 -0.000052852651360 -0.000625199176675 1 + +# Energy components: + A_diel = 0.0018536582382254 + Eewald = 57919.3672190000725095 + EH = 60578.2969483873093850 + Eloc = -122296.6318728750629816 + Enl = 340.1507706907268016 + EvdW = -0.3852028777452505 + Exc = -403.4880508022569643 + Exc_core = 27.5249895373501765 + KE = 704.1860526121422481 +------------------------------------- + Etot = -3130.9772926692280635 + TS = 0.0033661251762686 +------------------------------------- + F = -3130.9806587944044622 + +IonicMinimize: Iter: 4 F: -3130.980658794404462 grad_max: 1.497e-03 alpha: 1.000e+00 linmin: -5.025e-01 t[s]: 638.20 + +#--- Lowdin population analysis --- +# oxidation-state Cr +0.271 +0.277 +0.276 +0.270 +0.271 +0.276 +0.276 +0.270 +0.271 +0.277 +0.276 +0.270 +0.271 +0.277 +0.276 +0.270 +0.271 +0.276 +0.276 +0.270 +0.271 +0.277 +0.276 +0.270 +0.271 +0.277 +0.276 +0.270 +0.271 +0.277 +0.276 +0.270 +0.271 +0.277 +0.276 +0.270 +# magnetic-moments Cr +0.001 -0.000 +0.000 -0.000 -0.001 +0.000 -0.000 +0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.001 -0.000 +0.000 -0.000 -0.001 +0.000 -0.000 +0.000 -0.001 +0.000 -0.000 +0.000 +0.000 -0.000 +0.000 -0.000 +0.001 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Cr 8.652 11.923 11.886 8.690 8.657 11.935 11.943 8.699 8.658 11.906 11.913 8.655 8.662 11.935 11.945 8.696 8.661 11.951 11.991 8.713 8.659 11.920 11.958 8.670 8.653 11.909 11.912 8.661 8.664 11.920 11.967 8.668 8.659 11.890 11.923 8.632 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140536 +EvdW_8 = -0.247272 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.782901 of unit cell: Completed after 26 iterations at t[s]: 639.25 + FillingsUpdate: mu: -0.446399932 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00982 Tot: -0.00001 ] +ElecMinimize: Iter: 0 F: -3126.470943878724029 |grad|_K: 2.269e-04 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.812083 of unit cell: Completed after 40 iterations at t[s]: 640.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781939 of unit cell: Completed after 28 iterations at t[s]: 641.61 + FillingsUpdate: mu: -0.164268920 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00993 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 1 F: -3129.321024735819719 |grad|_K: 9.797e-05 alpha: 1.353e-01 linmin: 7.976e-04 t[s]: 642.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.782335 of unit cell: Completed after 21 iterations at t[s]: 643.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.782755 of unit cell: Completed after 21 iterations at t[s]: 643.83 + FillingsUpdate: mu: -0.165538109 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00992 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.144 +ElecMinimize: Iter: 2 F: -3130.169166571181904 |grad|_K: 6.734e-05 alpha: 2.194e-01 linmin: 1.340e-04 t[s]: 644.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.782768 of unit cell: Completed after 22 iterations at t[s]: 645.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.782687 of unit cell: Completed after 21 iterations at t[s]: 646.13 + FillingsUpdate: mu: -0.145644335 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00993 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.138 +ElecMinimize: Iter: 3 F: -3130.468461221591497 |grad|_K: 2.636e-05 alpha: 1.621e-01 linmin: 9.402e-05 t[s]: 647.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.782514 of unit cell: Completed after 19 iterations at t[s]: 647.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.782375 of unit cell: Completed after 19 iterations at t[s]: 648.34 + FillingsUpdate: mu: -0.151843175 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00993 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.18 +ElecMinimize: Iter: 4 F: -3130.552351941245433 |grad|_K: 2.559e-05 alpha: 2.952e-01 linmin: -2.274e-05 t[s]: 649.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.782037 of unit cell: Completed after 20 iterations at t[s]: 649.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.782016 of unit cell: Completed after 12 iterations at t[s]: 650.54 + FillingsUpdate: mu: -0.190615166 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00988 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 5 F: -3130.636743950944492 |grad|_K: 2.592e-05 alpha: 3.139e-01 linmin: -7.515e-05 t[s]: 651.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781869 of unit cell: Completed after 21 iterations at t[s]: 652.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781863 of unit cell: Completed after 15 iterations at t[s]: 652.74 + FillingsUpdate: mu: -0.164068295 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00980 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.192 +ElecMinimize: Iter: 6 F: -3130.728619577707377 |grad|_K: 2.898e-05 alpha: 3.323e-01 linmin: 1.688e-04 t[s]: 653.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781522 of unit cell: Completed after 22 iterations at t[s]: 654.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781525 of unit cell: Completed after 6 iterations at t[s]: 654.93 + FillingsUpdate: mu: -0.141769321 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00962 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.187 +ElecMinimize: Iter: 7 F: -3130.837783856738497 |grad|_K: 2.946e-05 alpha: 3.295e-01 linmin: -1.588e-04 t[s]: 655.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781033 of unit cell: Completed after 23 iterations at t[s]: 656.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781181 of unit cell: Completed after 20 iterations at t[s]: 657.13 + FillingsUpdate: mu: -0.173879740 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00949 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.157 +ElecMinimize: Iter: 8 F: -3130.913590197862504 |grad|_K: 1.886e-05 alpha: 2.007e-01 linmin: -2.964e-05 t[s]: 658.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781055 of unit cell: Completed after 15 iterations at t[s]: 658.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781025 of unit cell: Completed after 12 iterations at t[s]: 659.32 + FillingsUpdate: mu: -0.175079924 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00939 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 9 F: -3130.950751704480354 |grad|_K: 1.207e-05 alpha: 2.532e-01 linmin: -3.478e-05 t[s]: 660.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781093 of unit cell: Completed after 15 iterations at t[s]: 660.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781097 of unit cell: Completed after 8 iterations at t[s]: 661.56 + FillingsUpdate: mu: -0.171433691 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00934 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 10 F: -3130.966943490901940 |grad|_K: 7.864e-06 alpha: 2.701e-01 linmin: -6.629e-06 t[s]: 662.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781190 of unit cell: Completed after 17 iterations at t[s]: 663.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781192 of unit cell: Completed after 3 iterations at t[s]: 663.85 + FillingsUpdate: mu: -0.169008860 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00930 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.155 +ElecMinimize: Iter: 11 F: -3130.973930597501294 |grad|_K: 6.288e-06 alpha: 2.757e-01 linmin: 8.040e-06 t[s]: 664.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781253 of unit cell: Completed after 11 iterations at t[s]: 665.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781248 of unit cell: Completed after 8 iterations at t[s]: 666.03 + FillingsUpdate: mu: -0.168943848 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00924 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 12 F: -3130.978062031344052 |grad|_K: 4.092e-06 alpha: 2.554e-01 linmin: -3.444e-06 t[s]: 667.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781275 of unit cell: Completed after 15 iterations at t[s]: 667.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781273 of unit cell: Completed after 7 iterations at t[s]: 668.21 + FillingsUpdate: mu: -0.170438233 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00921 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.124 +ElecMinimize: Iter: 13 F: -3130.979680019312127 |grad|_K: 2.905e-06 alpha: 2.360e-01 linmin: 7.076e-06 t[s]: 669.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781299 of unit cell: Completed after 15 iterations at t[s]: 669.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781298 of unit cell: Completed after 3 iterations at t[s]: 670.36 + FillingsUpdate: mu: -0.168975707 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00917 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.112 +ElecMinimize: Iter: 14 F: -3130.980468722907062 |grad|_K: 1.700e-06 alpha: 2.284e-01 linmin: 3.780e-06 t[s]: 671.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781316 of unit cell: Completed after 10 iterations at t[s]: 671.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781322 of unit cell: Completed after 8 iterations at t[s]: 672.53 + FillingsUpdate: mu: -0.168319527 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00914 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 15 F: -3130.980843047431790 |grad|_K: 1.519e-06 alpha: 3.163e-01 linmin: -8.114e-06 t[s]: 673.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781344 of unit cell: Completed after 12 iterations at t[s]: 674.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781340 of unit cell: Completed after 6 iterations at t[s]: 674.72 + FillingsUpdate: mu: -0.169172994 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00910 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 16 F: -3130.981082377257735 |grad|_K: 1.046e-06 alpha: 2.534e-01 linmin: -1.424e-06 t[s]: 675.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781350 of unit cell: Completed after 9 iterations at t[s]: 676.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781352 of unit cell: Completed after 3 iterations at t[s]: 676.87 + FillingsUpdate: mu: -0.169333163 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00905 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 17 F: -3130.981219472555949 |grad|_K: 8.816e-07 alpha: 3.061e-01 linmin: -2.721e-05 t[s]: 677.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781366 of unit cell: Completed after 10 iterations at t[s]: 678.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781364 of unit cell: Completed after 3 iterations at t[s]: 679.03 + FillingsUpdate: mu: -0.169053490 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00901 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 18 F: -3130.981305570582208 |grad|_K: 6.570e-07 alpha: 2.697e-01 linmin: 2.372e-05 t[s]: 680.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781374 of unit cell: Completed after 7 iterations at t[s]: 680.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781376 of unit cell: Completed after 3 iterations at t[s]: 681.23 + FillingsUpdate: mu: -0.168866914 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00896 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 19 F: -3130.981362829708814 |grad|_K: 5.778e-07 alpha: 3.246e-01 linmin: -1.856e-05 t[s]: 682.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781385 of unit cell: Completed after 3 iterations at t[s]: 682.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781385 of unit cell: Completed after 3 iterations at t[s]: 683.45 + FillingsUpdate: mu: -0.168862328 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00891 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.138 +ElecMinimize: Iter: 20 F: -3130.981404671962082 |grad|_K: 4.809e-07 alpha: 3.054e-01 linmin: -1.040e-05 t[s]: 684.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781390 of unit cell: Completed after 8 iterations at t[s]: 685.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781390 of unit cell: Completed after 0 iterations at t[s]: 685.61 + FillingsUpdate: mu: -0.169138618 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00885 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 21 F: -3130.981432867235526 |grad|_K: 4.171e-07 alpha: 2.970e-01 linmin: 4.055e-05 t[s]: 686.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781394 of unit cell: Completed after 8 iterations at t[s]: 687.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781394 of unit cell: Completed after 0 iterations at t[s]: 687.76 + FillingsUpdate: mu: -0.169060929 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00879 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.144 +ElecMinimize: Iter: 22 F: -3130.981453751919616 |grad|_K: 3.408e-07 alpha: 2.959e-01 linmin: -8.015e-06 t[s]: 688.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781396 of unit cell: Completed after 8 iterations at t[s]: 689.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781397 of unit cell: Completed after 0 iterations at t[s]: 689.96 + FillingsUpdate: mu: -0.168944211 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00872 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.15 +ElecMinimize: Iter: 23 F: -3130.981469453111458 |grad|_K: 3.046e-07 alpha: 3.289e-01 linmin: -5.433e-05 t[s]: 691.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781398 of unit cell: Completed after 3 iterations at t[s]: 691.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781398 of unit cell: Completed after 0 iterations at t[s]: 692.12 + FillingsUpdate: mu: -0.169011343 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00865 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.168 +ElecMinimize: Iter: 24 F: -3130.981481187597183 |grad|_K: 2.646e-07 alpha: 3.035e-01 linmin: 1.269e-05 t[s]: 693.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781398 of unit cell: Completed after 8 iterations at t[s]: 693.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781398 of unit cell: Completed after 0 iterations at t[s]: 694.26 + FillingsUpdate: mu: -0.169107264 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00858 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 25 F: -3130.981489066955874 |grad|_K: 2.417e-07 alpha: 2.757e-01 linmin: 5.963e-05 t[s]: 695.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781399 of unit cell: Completed after 7 iterations at t[s]: 695.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781399 of unit cell: Completed after 3 iterations at t[s]: 696.41 + FillingsUpdate: mu: -0.169071258 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00853 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.136 +ElecMinimize: Iter: 26 F: -3130.981494001191095 |grad|_K: 1.948e-07 alpha: 2.135e-01 linmin: -2.402e-05 t[s]: 697.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 3 iterations at t[s]: 698.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 3 iterations at t[s]: 698.56 + FillingsUpdate: mu: -0.169061648 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00846 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.135 +ElecMinimize: Iter: 27 F: -3130.981497851741551 |grad|_K: 1.609e-07 alpha: 2.500e-01 linmin: 2.183e-05 t[s]: 699.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 2 iterations at t[s]: 700.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 0 iterations at t[s]: 700.69 + FillingsUpdate: mu: -0.169064045 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00840 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 28 F: -3130.981500923633575 |grad|_K: 1.334e-07 alpha: 2.922e-01 linmin: -3.001e-05 t[s]: 701.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 2 iterations at t[s]: 702.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 0 iterations at t[s]: 702.84 + FillingsUpdate: mu: -0.169071849 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00834 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 29 F: -3130.981502910583004 |grad|_K: 1.055e-07 alpha: 2.691e-01 linmin: 7.142e-05 t[s]: 703.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781401 of unit cell: Completed after 3 iterations at t[s]: 704.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781401 of unit cell: Completed after 0 iterations at t[s]: 705.01 + FillingsUpdate: mu: -0.169074607 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00828 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 30 F: -3130.981504058803239 |grad|_K: 8.469e-08 alpha: 2.583e-01 linmin: -5.697e-05 t[s]: 706.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781401 of unit cell: Completed after 2 iterations at t[s]: 706.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781401 of unit cell: Completed after 0 iterations at t[s]: 707.15 + FillingsUpdate: mu: -0.169054915 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00823 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 31 F: -3130.981504886248786 |grad|_K: 6.472e-08 alpha: 2.766e-01 linmin: -4.202e-05 t[s]: 708.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781401 of unit cell: Completed after 2 iterations at t[s]: 708.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781401 of unit cell: Completed after 0 iterations at t[s]: 709.30 + FillingsUpdate: mu: -0.169052553 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00818 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.135 +ElecMinimize: Iter: 32 F: -3130.981505359309267 |grad|_K: 5.427e-08 alpha: 2.728e-01 linmin: -1.461e-05 t[s]: 710.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 3 iterations at t[s]: 710.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 0 iterations at t[s]: 711.46 + FillingsUpdate: mu: -0.169079979 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00814 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 33 F: -3130.981505665877648 |grad|_K: 4.279e-08 alpha: 2.533e-01 linmin: 2.787e-05 t[s]: 712.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 0 iterations at t[s]: 713.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 2 iterations at t[s]: 713.63 + FillingsUpdate: mu: -0.169083014 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00808 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 34 F: -3130.981505848477354 |grad|_K: 4.403e-08 alpha: 3.354e-01 linmin: 9.937e-04 t[s]: 714.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 0 iterations at t[s]: 715.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 0 iterations at t[s]: 715.79 + FillingsUpdate: mu: -0.169082971 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00802 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 35 F: -3130.981505986197590 |grad|_K: 3.417e-08 alpha: 2.320e-01 linmin: 9.127e-08 t[s]: 716.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 3 iterations at t[s]: 717.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 0 iterations at t[s]: 717.89 + FillingsUpdate: mu: -0.169062545 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00800 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 36 F: -3130.981506034316226 |grad|_K: 3.810e-08 alpha: 1.186e-01 linmin: 7.548e-04 t[s]: 718.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 0 iterations at t[s]: 719.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781400 of unit cell: Completed after 0 iterations at t[s]: 720.11 + FillingsUpdate: mu: -0.169062478 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00795 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 37 F: -3130.981506103575612 |grad|_K: 3.813e-08 alpha: 1.417e-01 linmin: -4.141e-06 t[s]: 721.18 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.509e-05 + +Computing DFT-D3 correction: +# coordination-number Cr 8.652 11.923 11.886 8.690 8.657 11.935 11.943 8.699 8.658 11.906 11.913 8.655 8.662 11.935 11.945 8.696 8.661 11.951 11.991 8.713 8.659 11.920 11.958 8.670 8.653 11.909 11.912 8.661 8.664 11.920 11.967 8.668 8.659 11.890 11.923 8.632 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140536 +EvdW_8 = -0.247272 + +# Ionic positions in cartesian coordinates: +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.274122784104951 3.212759412532286 25.199520524584706 1 +ion Cr 0.813819344718598 1.155314699770728 29.091281552327384 1 +ion Cr 2.428725074921919 3.439694178896600 32.653306904706660 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.726883569163279 7.555235380546831 25.103788363538975 1 +ion Cr -0.726093605762091 5.500677236126262 28.999852921053748 1 +ion Cr 0.889348212436823 7.777799738816000 32.555231330781019 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.813750276017693 11.906258165992508 24.997105464939526 1 +ion Cr -2.267813365996520 9.835722307349140 28.890555622836860 1 +ion Cr -0.650162292860865 12.131906630000593 32.461845890322273 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.875887782689494 3.210273528037768 25.103509170573641 1 +ion Cr 5.429237392688650 1.153409020698007 28.994894510678410 1 +ion Cr 7.035651552060096 3.435095082189285 32.556667814166879 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.337512644995306 7.546548889159214 25.005225243210660 1 +ion Cr 3.887987574463531 5.503657360566027 28.905352320012778 1 +ion Cr 5.491471651719563 7.773522236088585 32.449995602732919 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.791412746709019 11.904871001809367 24.899552103688212 1 +ion Cr 2.347533907703325 9.834058952514440 28.801662109130991 1 +ion Cr 3.948462817917868 12.131190682568576 32.359606185287873 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.491617027068399 3.211108188363424 24.998553115143547 1 +ion Cr 10.030055345703907 1.147810192949554 28.894811777808140 1 +ion Cr 11.653483120065850 3.437837462471901 32.459850816391629 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.952199193871609 7.551419674105501 24.899064826375888 1 +ion Cr 8.487313431382496 5.495290071876905 28.797943771250381 1 +ion Cr 10.117131481283009 7.771809737667519 32.360994929433843 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.412421808910269 11.900004005139646 24.797806918591540 1 +ion Cr 6.944145552380199 9.828602411428914 28.695377768767646 1 +ion Cr 8.571005001621668 12.131816311797248 32.262414299832997 1 + +# Forces in Cartesian coordinates: +force Cr -0.000040327834867 0.000006309523635 0.000138768074057 0 +force Cr -0.001320647698162 -0.000586771099864 -0.000757463288316 1 +force Cr -0.000706010230871 -0.001818612462089 0.000290908443391 1 +force Cr -0.000215911748811 -0.000798571123470 0.000907878216139 1 +force Cr -0.000083735813370 0.000449444660229 0.000009497566899 0 +force Cr -0.000066980310891 -0.000075573373139 -0.001405034538679 1 +force Cr -0.001347844329244 -0.000747748160909 -0.001208887136127 1 +force Cr -0.000639883797360 0.000300627201591 0.001247481412593 1 +force Cr 0.000237908025049 -0.000590640587389 -0.000225567238415 0 +force Cr -0.000195435077914 -0.000168829145603 0.000117490346946 1 +force Cr -0.001076033309280 0.001458235082659 0.000640139899560 1 +force Cr -0.000542624557596 -0.000053970590253 -0.000481827021612 1 +force Cr 0.000445681097202 0.000058018031721 -0.000252250637773 0 +force Cr 0.000647083629080 -0.000540617991254 -0.001304311381414 1 +force Cr -0.000706166098181 -0.001610603049447 -0.000197413568186 1 +force Cr 0.000231528758567 -0.000394615224136 0.000891669776213 1 +force Cr 0.000422517493195 0.000606844519516 -0.000167988201068 0 +force Cr -0.000040993582478 0.001438653154203 -0.001660811832742 1 +force Cr -0.000826614722149 -0.001633909380155 -0.001842012739834 1 +force Cr 0.000692886365541 0.000535903092813 0.001930224484293 1 +force Cr 0.000502915099246 -0.000304178950826 -0.000128808338117 0 +force Cr 0.000726195778948 -0.000142440351228 -0.000307415660748 1 +force Cr -0.001275581562795 0.002166876924016 -0.001399000880689 1 +force Cr 0.000415009669310 0.000286240063497 0.000269338424802 1 +force Cr -0.000631411098121 0.000034832316299 0.000032480887683 0 +force Cr 0.000490332515597 -0.000672735804362 -0.000217218403542 1 +force Cr 0.001338668168667 -0.000633399728823 -0.000261050499449 1 +force Cr -0.000047156625578 -0.000374405275046 0.000042043402156 1 +force Cr -0.000433537996516 0.000351410515867 -0.000370315972186 0 +force Cr 0.000306366975409 0.000124066352743 -0.000160472109887 1 +force Cr 0.002068733696585 -0.000106707776773 -0.000554227382776 1 +force Cr -0.000056929535741 0.000703694921820 -0.000052039389869 1 +force Cr -0.000392461353607 -0.000537209242161 -0.000131154377855 0 +force Cr -0.000367817778799 0.000636775616713 0.000317893399687 1 +force Cr 0.002236760686371 0.002728588064126 -0.000113016850009 1 +force Cr 0.000254256353269 -0.000048550232476 -0.001007435329834 1 + +# Energy components: + A_diel = 0.0018312763509928 + Eewald = 58067.7127979906144901 + EH = 60726.5591829043187317 + Eloc = -122593.4248443472024519 + Enl = 340.0998032848299317 + EvdW = -0.3878074892798345 + Exc = -403.5988818131716016 + Exc_core = 27.5245923852331487 + KE = 704.5351272896807586 +------------------------------------- + Etot = -3130.9781985186345992 + TS = 0.0033075849411874 +------------------------------------- + F = -3130.9815061035756116 + +IonicMinimize: Iter: 5 F: -3130.981506103575612 grad_max: 2.729e-03 alpha: 2.719e-01 linmin: 8.840e-02 t[s]: 742.76 + +#--- Lowdin population analysis --- +# oxidation-state Cr +0.271 +0.274 +0.273 +0.270 +0.270 +0.273 +0.273 +0.270 +0.271 +0.273 +0.273 +0.271 +0.270 +0.273 +0.273 +0.270 +0.269 +0.273 +0.273 +0.270 +0.270 +0.274 +0.273 +0.270 +0.270 +0.274 +0.273 +0.270 +0.270 +0.273 +0.273 +0.271 +0.270 +0.274 +0.273 +0.272 +# magnetic-moments Cr +0.000 -0.000 +0.000 -0.000 -0.001 +0.000 -0.000 +0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 -0.001 +0.000 -0.000 +0.000 -0.001 +0.000 -0.000 +0.000 +0.000 -0.000 +0.000 -0.000 +0.001 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Cr 8.671 11.947 11.962 8.677 8.681 11.956 11.959 8.674 8.673 11.955 11.960 8.689 8.674 11.958 11.954 8.679 8.684 11.956 11.945 8.667 8.685 11.957 11.959 8.678 8.679 11.953 11.963 8.681 8.679 11.960 11.951 8.683 8.679 11.955 11.953 8.684 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140623 +EvdW_8 = -0.247986 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781612 of unit cell: Completed after 22 iterations at t[s]: 743.82 + FillingsUpdate: mu: -0.251186904 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00758 Tot: -0.00001 ] +ElecMinimize: Iter: 0 F: -3130.175719584549370 |grad|_K: 9.477e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.794975 of unit cell: Completed after 32 iterations at t[s]: 745.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781723 of unit cell: Completed after 26 iterations at t[s]: 746.13 + FillingsUpdate: mu: -0.180959419 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00759 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 1 F: -3130.687216412711223 |grad|_K: 4.058e-05 alpha: 1.463e-01 linmin: 4.174e-03 t[s]: 747.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781829 of unit cell: Completed after 21 iterations at t[s]: 747.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781913 of unit cell: Completed after 20 iterations at t[s]: 748.35 + FillingsUpdate: mu: -0.165281945 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00756 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 2 F: -3130.852990355886959 |grad|_K: 1.995e-05 alpha: 2.589e-01 linmin: -2.704e-05 t[s]: 749.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781879 of unit cell: Completed after 21 iterations at t[s]: 749.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781889 of unit cell: Completed after 14 iterations at t[s]: 750.60 + FillingsUpdate: mu: -0.163127382 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00755 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 3 F: -3130.881348814716603 |grad|_K: 1.041e-05 alpha: 1.741e-01 linmin: 4.075e-05 t[s]: 751.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781853 of unit cell: Completed after 19 iterations at t[s]: 752.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781814 of unit cell: Completed after 20 iterations at t[s]: 752.93 + FillingsUpdate: mu: -0.171868181 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00752 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.155 +ElecMinimize: Iter: 4 F: -3130.897304267465188 |grad|_K: 9.703e-06 alpha: 3.596e-01 linmin: -1.418e-05 t[s]: 753.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781798 of unit cell: Completed after 12 iterations at t[s]: 754.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781793 of unit cell: Completed after 12 iterations at t[s]: 755.11 + FillingsUpdate: mu: -0.170704671 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00746 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.188 +ElecMinimize: Iter: 5 F: -3130.915509614145776 |grad|_K: 1.116e-05 alpha: 4.723e-01 linmin: 2.597e-05 t[s]: 756.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781776 of unit cell: Completed after 19 iterations at t[s]: 756.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781778 of unit cell: Completed after 12 iterations at t[s]: 757.30 + FillingsUpdate: mu: -0.160306151 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00735 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.198 +ElecMinimize: Iter: 6 F: -3130.936401926598137 |grad|_K: 1.359e-05 alpha: 4.110e-01 linmin: 2.327e-06 t[s]: 758.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781644 of unit cell: Completed after 21 iterations at t[s]: 758.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781673 of unit cell: Completed after 18 iterations at t[s]: 759.48 + FillingsUpdate: mu: -0.170716595 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00721 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.183 +ElecMinimize: Iter: 7 F: -3130.960502445880138 |grad|_K: 1.091e-05 alpha: 3.206e-01 linmin: -1.675e-05 t[s]: 760.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781604 of unit cell: Completed after 19 iterations at t[s]: 761.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781628 of unit cell: Completed after 14 iterations at t[s]: 761.72 + FillingsUpdate: mu: -0.168803402 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00713 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.149 +ElecMinimize: Iter: 8 F: -3130.970654787687636 |grad|_K: 7.419e-06 alpha: 2.060e-01 linmin: -4.165e-06 t[s]: 762.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781618 of unit cell: Completed after 12 iterations at t[s]: 763.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781617 of unit cell: Completed after 8 iterations at t[s]: 763.91 + FillingsUpdate: mu: -0.168211432 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00708 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 9 F: -3130.975632449553814 |grad|_K: 5.437e-06 alpha: 2.206e-01 linmin: -2.760e-05 t[s]: 764.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781623 of unit cell: Completed after 15 iterations at t[s]: 765.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781624 of unit cell: Completed after 3 iterations at t[s]: 766.11 + FillingsUpdate: mu: -0.169298696 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00704 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 10 F: -3130.978437003378531 |grad|_K: 3.667e-06 alpha: 2.308e-01 linmin: 5.774e-06 t[s]: 767.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781631 of unit cell: Completed after 11 iterations at t[s]: 767.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781632 of unit cell: Completed after 3 iterations at t[s]: 768.30 + FillingsUpdate: mu: -0.169004228 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00701 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 11 F: -3130.979875751269901 |grad|_K: 2.772e-06 alpha: 2.614e-01 linmin: -4.019e-06 t[s]: 769.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781640 of unit cell: Completed after 11 iterations at t[s]: 769.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781640 of unit cell: Completed after 3 iterations at t[s]: 770.47 + FillingsUpdate: mu: -0.169554481 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00698 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 12 F: -3130.980667978820748 |grad|_K: 1.934e-06 alpha: 2.518e-01 linmin: 1.781e-05 t[s]: 771.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781646 of unit cell: Completed after 10 iterations at t[s]: 772.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781645 of unit cell: Completed after 3 iterations at t[s]: 772.64 + FillingsUpdate: mu: -0.169178934 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00696 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.106 +ElecMinimize: Iter: 13 F: -3130.981021153846086 |grad|_K: 1.232e-06 alpha: 2.309e-01 linmin: 2.011e-05 t[s]: 773.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781648 of unit cell: Completed after 12 iterations at t[s]: 774.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781648 of unit cell: Completed after 0 iterations at t[s]: 774.80 + FillingsUpdate: mu: -0.168640508 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00693 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.107 +ElecMinimize: Iter: 14 F: -3130.981169126438999 |grad|_K: 8.841e-07 alpha: 2.382e-01 linmin: -2.597e-04 t[s]: 775.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781649 of unit cell: Completed after 8 iterations at t[s]: 776.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781650 of unit cell: Completed after 6 iterations at t[s]: 777.00 + FillingsUpdate: mu: -0.168994728 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 15 F: -3130.981270756762569 |grad|_K: 7.739e-07 alpha: 3.154e-01 linmin: 7.957e-05 t[s]: 778.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781652 of unit cell: Completed after 10 iterations at t[s]: 778.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781652 of unit cell: Completed after 3 iterations at t[s]: 779.17 + FillingsUpdate: mu: -0.169158453 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00688 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 16 F: -3130.981330723685460 |grad|_K: 5.796e-07 alpha: 2.452e-01 linmin: 5.838e-05 t[s]: 780.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781654 of unit cell: Completed after 6 iterations at t[s]: 780.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781654 of unit cell: Completed after 3 iterations at t[s]: 781.37 + FillingsUpdate: mu: -0.168966034 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.124 +ElecMinimize: Iter: 17 F: -3130.981371438853785 |grad|_K: 4.759e-07 alpha: 2.971e-01 linmin: -1.628e-05 t[s]: 782.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781657 of unit cell: Completed after 4 iterations at t[s]: 783.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781656 of unit cell: Completed after 0 iterations at t[s]: 783.56 + FillingsUpdate: mu: -0.168972565 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00681 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.136 +ElecMinimize: Iter: 18 F: -3130.981398234033350 |grad|_K: 4.224e-07 alpha: 2.885e-01 linmin: 3.528e-05 t[s]: 784.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781658 of unit cell: Completed after 3 iterations at t[s]: 785.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781658 of unit cell: Completed after 0 iterations at t[s]: 785.72 + FillingsUpdate: mu: -0.168967278 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00676 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 19 F: -3130.981419959873165 |grad|_K: 3.595e-07 alpha: 2.987e-01 linmin: -5.206e-05 t[s]: 786.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781659 of unit cell: Completed after 6 iterations at t[s]: 787.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781659 of unit cell: Completed after 0 iterations at t[s]: 787.91 + FillingsUpdate: mu: -0.168984663 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.164 +ElecMinimize: Iter: 20 F: -3130.981436098771155 |grad|_K: 3.389e-07 alpha: 3.023e-01 linmin: -2.587e-06 t[s]: 788.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781662 of unit cell: Completed after 6 iterations at t[s]: 789.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781662 of unit cell: Completed after 0 iterations at t[s]: 790.06 + FillingsUpdate: mu: -0.169077700 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00666 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.178 +ElecMinimize: Iter: 21 F: -3130.981449710118341 |grad|_K: 2.907e-07 alpha: 2.892e-01 linmin: 4.330e-05 t[s]: 791.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781663 of unit cell: Completed after 5 iterations at t[s]: 791.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781663 of unit cell: Completed after 2 iterations at t[s]: 792.21 + FillingsUpdate: mu: -0.168965103 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00661 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.186 +ElecMinimize: Iter: 22 F: -3130.981458599845155 |grad|_K: 2.523e-07 alpha: 2.604e-01 linmin: -8.156e-06 t[s]: 793.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781664 of unit cell: Completed after 3 iterations at t[s]: 793.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781664 of unit cell: Completed after 3 iterations at t[s]: 794.36 + FillingsUpdate: mu: -0.169014380 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00654 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 23 F: -3130.981466424046630 |grad|_K: 2.262e-07 alpha: 3.011e-01 linmin: 2.001e-05 t[s]: 795.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781665 of unit cell: Completed after 8 iterations at t[s]: 795.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781664 of unit cell: Completed after 2 iterations at t[s]: 796.52 + FillingsUpdate: mu: -0.169059556 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00649 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.182 +ElecMinimize: Iter: 24 F: -3130.981471607919957 |grad|_K: 1.834e-07 alpha: 2.487e-01 linmin: 1.977e-05 t[s]: 797.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781665 of unit cell: Completed after 3 iterations at t[s]: 798.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781665 of unit cell: Completed after 0 iterations at t[s]: 798.72 + FillingsUpdate: mu: -0.169019887 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00643 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.172 +ElecMinimize: Iter: 25 F: -3130.981475256176054 |grad|_K: 1.436e-07 alpha: 2.662e-01 linmin: -7.169e-05 t[s]: 799.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781666 of unit cell: Completed after 2 iterations at t[s]: 800.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781666 of unit cell: Completed after 0 iterations at t[s]: 800.87 + FillingsUpdate: mu: -0.169001993 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00638 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.18 +ElecMinimize: Iter: 26 F: -3130.981477540539345 |grad|_K: 1.171e-07 alpha: 2.652e-01 linmin: -2.444e-05 t[s]: 801.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 3 iterations at t[s]: 802.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 0 iterations at t[s]: 803.04 + FillingsUpdate: mu: -0.169001859 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00632 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 27 F: -3130.981479187721106 |grad|_K: 1.001e-07 alpha: 2.913e-01 linmin: -5.137e-05 t[s]: 804.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 2 iterations at t[s]: 804.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 0 iterations at t[s]: 805.16 + FillingsUpdate: mu: -0.169007219 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00627 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 0.168 +ElecMinimize: Iter: 28 F: -3130.981480218640627 |grad|_K: 8.083e-08 alpha: 2.463e-01 linmin: 1.716e-04 t[s]: 806.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 2 iterations at t[s]: 806.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 0 iterations at t[s]: 807.30 + FillingsUpdate: mu: -0.169008857 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00622 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.163 +ElecMinimize: Iter: 29 F: -3130.981480930819544 |grad|_K: 6.215e-08 alpha: 2.744e-01 linmin: -2.965e-04 t[s]: 808.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 2 iterations at t[s]: 808.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 0 iterations at t[s]: 809.45 + FillingsUpdate: mu: -0.168992321 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00618 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.167 +ElecMinimize: Iter: 30 F: -3130.981481373910810 |grad|_K: 5.066e-08 alpha: 2.670e-01 linmin: 2.007e-05 t[s]: 810.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 0 iterations at t[s]: 811.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 1 iterations at t[s]: 811.66 + FillingsUpdate: mu: -0.168984452 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00613 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 31 F: -3130.981481648811041 |grad|_K: 4.752e-08 alpha: 3.065e-01 linmin: 1.300e-03 t[s]: 812.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 3 iterations at t[s]: 813.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 0 iterations at t[s]: 813.82 + FillingsUpdate: mu: -0.168992888 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00608 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.176 +ElecMinimize: Iter: 32 F: -3130.981481838769014 |grad|_K: 3.623e-08 alpha: 2.345e-01 linmin: 6.311e-04 t[s]: 814.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 2 iterations at t[s]: 815.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 0 iterations at t[s]: 815.97 + FillingsUpdate: mu: -0.168994575 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00605 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.175 +ElecMinimize: Iter: 33 F: -3130.981481948600958 |grad|_K: 2.879e-08 alpha: 2.125e-01 linmin: -1.011e-03 t[s]: 817.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 0 iterations at t[s]: 817.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781667 of unit cell: Completed after 0 iterations at t[s]: 818.10 + FillingsUpdate: mu: -0.168994638 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00600 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.198 +ElecMinimize: Iter: 34 F: -3130.981482049508031 |grad|_K: 2.657e-08 alpha: 2.905e-01 linmin: 1.629e-05 t[s]: 819.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781666 of unit cell: Completed after 3 iterations at t[s]: 819.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781666 of unit cell: Completed after 0 iterations at t[s]: 820.25 + FillingsUpdate: mu: -0.169002163 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00597 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 35 F: -3130.981482091296130 |grad|_K: 3.324e-08 alpha: 1.629e-01 linmin: 6.634e-04 t[s]: 821.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781666 of unit cell: Completed after 0 iterations at t[s]: 821.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781666 of unit cell: Completed after 0 iterations at t[s]: 822.40 + FillingsUpdate: mu: -0.169002156 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00592 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.231 +ElecMinimize: Iter: 36 F: -3130.981482149786643 |grad|_K: 3.586e-08 alpha: 1.432e-01 linmin: 4.941e-06 t[s]: 823.44 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.188e-06 + +Computing DFT-D3 correction: +# coordination-number Cr 8.671 11.947 11.962 8.677 8.681 11.956 11.959 8.674 8.673 11.955 11.960 8.689 8.674 11.958 11.954 8.679 8.684 11.956 11.945 8.667 8.685 11.957 11.959 8.678 8.679 11.953 11.963 8.681 8.679 11.960 11.951 8.683 8.679 11.955 11.953 8.684 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140623 +EvdW_8 = -0.247986 +IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.0330933 gdotd/gdotd0: -1.27144 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Cr 8.662 11.935 11.925 8.683 8.669 11.946 11.951 8.686 8.665 11.931 11.937 8.672 8.668 11.947 11.950 8.688 8.673 11.954 11.968 8.690 8.672 11.939 11.959 8.674 8.666 11.931 11.938 8.671 8.672 11.940 11.959 8.676 8.669 11.923 11.939 8.659 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140581 +EvdW_8 = -0.247635 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781606 of unit cell: Completed after 14 iterations at t[s]: 831.28 + FillingsUpdate: mu: -0.166786093 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00564 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -3130.979961202913728 |grad|_K: 4.201e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781645 of unit cell: Completed after 22 iterations at t[s]: 832.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781598 of unit cell: Completed after 21 iterations at t[s]: 833.56 + FillingsUpdate: mu: -0.168446542 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00563 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 1 F: -3130.980679238969060 |grad|_K: 2.172e-06 alpha: 9.991e-02 linmin: 2.767e-04 t[s]: 834.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781593 of unit cell: Completed after 11 iterations at t[s]: 835.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781584 of unit cell: Completed after 12 iterations at t[s]: 835.74 + FillingsUpdate: mu: -0.169862502 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00561 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 2 F: -3130.981228368122174 |grad|_K: 1.575e-06 alpha: 2.859e-01 linmin: 1.257e-05 t[s]: 836.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781579 of unit cell: Completed after 13 iterations at t[s]: 837.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781581 of unit cell: Completed after 12 iterations at t[s]: 837.91 + FillingsUpdate: mu: -0.168963955 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00559 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 3 F: -3130.981415990244841 |grad|_K: 8.404e-07 alpha: 1.848e-01 linmin: 3.504e-05 t[s]: 838.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781580 of unit cell: Completed after 3 iterations at t[s]: 839.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781579 of unit cell: Completed after 3 iterations at t[s]: 840.10 + FillingsUpdate: mu: -0.168879071 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00557 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 4 F: -3130.981496044346386 |grad|_K: 6.521e-07 alpha: 2.769e-01 linmin: 1.663e-05 t[s]: 841.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781573 of unit cell: Completed after 8 iterations at t[s]: 841.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781573 of unit cell: Completed after 2 iterations at t[s]: 842.29 + FillingsUpdate: mu: -0.168820521 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00554 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 5 F: -3130.981548523792299 |grad|_K: 5.783e-07 alpha: 3.016e-01 linmin: 2.804e-05 t[s]: 843.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781563 of unit cell: Completed after 9 iterations at t[s]: 843.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781564 of unit cell: Completed after 3 iterations at t[s]: 844.44 + FillingsUpdate: mu: -0.169146773 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00551 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.128 +ElecMinimize: Iter: 6 F: -3130.981587971975387 |grad|_K: 4.658e-07 alpha: 2.882e-01 linmin: 2.651e-04 t[s]: 845.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781558 of unit cell: Completed after 7 iterations at t[s]: 846.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781557 of unit cell: Completed after 3 iterations at t[s]: 846.58 + FillingsUpdate: mu: -0.169283896 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00547 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 7 F: -3130.981616594928255 |grad|_K: 3.976e-07 alpha: 3.237e-01 linmin: -1.954e-04 t[s]: 847.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781551 of unit cell: Completed after 8 iterations at t[s]: 848.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781552 of unit cell: Completed after 3 iterations at t[s]: 848.75 + FillingsUpdate: mu: -0.168958461 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00544 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 8 F: -3130.981633911960216 |grad|_K: 3.126e-07 alpha: 2.662e-01 linmin: 1.973e-05 t[s]: 849.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781547 of unit cell: Completed after 7 iterations at t[s]: 850.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781546 of unit cell: Completed after 3 iterations at t[s]: 850.93 + FillingsUpdate: mu: -0.169105279 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00540 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 9 F: -3130.981647161294859 |grad|_K: 2.962e-07 alpha: 3.314e-01 linmin: -8.391e-05 t[s]: 852.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781539 of unit cell: Completed after 7 iterations at t[s]: 852.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781539 of unit cell: Completed after 0 iterations at t[s]: 853.11 + FillingsUpdate: mu: -0.169110772 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00535 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 10 F: -3130.981659570228658 |grad|_K: 2.901e-07 alpha: 3.442e-01 linmin: -1.072e-04 t[s]: 854.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781531 of unit cell: Completed after 7 iterations at t[s]: 854.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781532 of unit cell: Completed after 3 iterations at t[s]: 855.27 + FillingsUpdate: mu: -0.168902041 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00529 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 11 F: -3130.981669889011755 |grad|_K: 2.423e-07 alpha: 2.974e-01 linmin: 1.231e-04 t[s]: 856.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781527 of unit cell: Completed after 3 iterations at t[s]: 856.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781527 of unit cell: Completed after 0 iterations at t[s]: 857.39 + FillingsUpdate: mu: -0.168960390 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00524 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 12 F: -3130.981676803352002 |grad|_K: 1.992e-07 alpha: 2.898e-01 linmin: 8.936e-05 t[s]: 858.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781524 of unit cell: Completed after 3 iterations at t[s]: 858.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781524 of unit cell: Completed after 0 iterations at t[s]: 859.54 + FillingsUpdate: mu: -0.169012131 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00520 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.144 +ElecMinimize: Iter: 13 F: -3130.981681146719893 |grad|_K: 1.567e-07 alpha: 2.685e-01 linmin: 2.044e-04 t[s]: 860.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781522 of unit cell: Completed after 3 iterations at t[s]: 861.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781523 of unit cell: Completed after 0 iterations at t[s]: 861.68 + FillingsUpdate: mu: -0.169045812 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00517 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.136 +ElecMinimize: Iter: 14 F: -3130.981683584544953 |grad|_K: 1.173e-07 alpha: 2.451e-01 linmin: 1.449e-04 t[s]: 862.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781523 of unit cell: Completed after 3 iterations at t[s]: 863.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781523 of unit cell: Completed after 0 iterations at t[s]: 863.86 + FillingsUpdate: mu: -0.169046166 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00513 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.135 +ElecMinimize: Iter: 15 F: -3130.981685430278958 |grad|_K: 8.696e-08 alpha: 3.211e-01 linmin: -2.451e-03 t[s]: 864.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781524 of unit cell: Completed after 1 iterations at t[s]: 865.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781524 of unit cell: Completed after 0 iterations at t[s]: 866.01 + FillingsUpdate: mu: -0.169021703 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00510 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.138 +ElecMinimize: Iter: 16 F: -3130.981686383917804 |grad|_K: 8.051e-08 alpha: 2.842e-01 linmin: 2.139e-04 t[s]: 867.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781525 of unit cell: Completed after 3 iterations at t[s]: 867.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781525 of unit cell: Completed after 0 iterations at t[s]: 868.18 + FillingsUpdate: mu: -0.169044818 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00507 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 17 F: -3130.981686977891513 |grad|_K: 7.303e-08 alpha: 2.201e-01 linmin: 2.681e-03 t[s]: 869.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781527 of unit cell: Completed after 3 iterations at t[s]: 869.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781526 of unit cell: Completed after 0 iterations at t[s]: 870.33 + FillingsUpdate: mu: -0.169057430 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00504 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 18 F: -3130.981687366398091 |grad|_K: 5.403e-08 alpha: 2.013e-01 linmin: -2.220e-03 t[s]: 871.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781528 of unit cell: Completed after 0 iterations at t[s]: 871.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781528 of unit cell: Completed after 0 iterations at t[s]: 872.45 + FillingsUpdate: mu: -0.169057516 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00501 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 19 F: -3130.981687728257839 |grad|_K: 4.234e-08 alpha: 2.801e-01 linmin: 8.213e-06 t[s]: 873.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781530 of unit cell: Completed after 2 iterations at t[s]: 874.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781529 of unit cell: Completed after 0 iterations at t[s]: 874.65 + FillingsUpdate: mu: -0.169049840 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00499 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.124 +ElecMinimize: Iter: 20 F: -3130.981687859642989 |grad|_K: 3.704e-08 alpha: 1.967e-01 linmin: -9.956e-04 t[s]: 875.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781530 of unit cell: Completed after 0 iterations at t[s]: 876.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781531 of unit cell: Completed after 2 iterations at t[s]: 876.80 + FillingsUpdate: mu: -0.169046023 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00496 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 21 F: -3130.981687969622726 |grad|_K: 4.049e-08 alpha: 2.720e-01 linmin: 4.002e-03 t[s]: 877.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781533 of unit cell: Completed after 1 iterations at t[s]: 878.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781532 of unit cell: Completed after 0 iterations at t[s]: 878.91 + FillingsUpdate: mu: -0.169040324 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00493 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.124 +ElecMinimize: Iter: 22 F: -3130.981688051954734 |grad|_K: 3.073e-08 alpha: 1.641e-01 linmin: 3.331e-04 t[s]: 879.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781533 of unit cell: Completed after 0 iterations at t[s]: 880.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781533 of unit cell: Completed after 0 iterations at t[s]: 881.08 + FillingsUpdate: mu: -0.169040208 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00491 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 23 F: -3130.981688119222326 |grad|_K: 2.705e-08 alpha: 1.754e-01 linmin: -1.482e-03 t[s]: 882.17 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.545e-07 + +Computing DFT-D3 correction: +# coordination-number Cr 8.662 11.935 11.925 8.683 8.669 11.946 11.951 8.686 8.665 11.931 11.937 8.672 8.668 11.947 11.950 8.688 8.673 11.954 11.968 8.690 8.672 11.939 11.959 8.674 8.666 11.931 11.938 8.671 8.672 11.940 11.959 8.676 8.669 11.923 11.939 8.659 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140581 +EvdW_8 = -0.247635 + +# Ionic positions in cartesian coordinates: +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.267920794908917 3.210664306724532 25.190715158326757 1 +ion Cr 0.810939658017943 1.146822681734872 29.082660428927532 1 +ion Cr 2.428504034277982 3.437124911318850 32.640426268606433 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.727145256032903 7.554089914424604 25.091859246446262 1 +ion Cr -0.732989508866711 5.497315314660439 28.982936817322262 1 +ion Cr 0.887107821151826 7.778172041831200 32.544259860956899 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.814265350268327 11.905197590670740 24.992577667334949 1 +ion Cr -2.273912168098623 9.842805064624073 28.882745402490837 1 +ion Cr -0.651906564658357 12.131201509130960 32.442621924987229 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.878473672831263 3.207872293555910 25.092288833463318 1 +ion Cr 5.425981194794565 1.145595739123318 28.982824002658749 1 +ion Cr 7.035510344294113 3.433599608878703 32.543813757601299 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.336707101214360 7.552910438189918 24.991500958016566 1 +ion Cr 3.883930973555302 5.495166358518706 28.884606767843636 1 +ion Cr 5.493501662870815 7.774186153959831 32.442736539011449 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.794583582938051 11.903471887160018 24.892516785783677 1 +ion Cr 2.340906660290099 9.844398839738506 28.783160576565347 1 +ion Cr 3.949349643451009 12.131154623321240 32.344135001205757 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.493635129795665 3.208127324611387 24.992276340835069 1 +ion Cr 10.036666676891132 1.144111350832753 28.882605547106824 1 +ion Cr 11.652529618915624 3.436696921726203 32.443216049130903 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.953284777503553 7.551122989204776 24.893015442820591 1 +ion Cr 8.497111912310414 5.494518690184534 28.783573930486821 1 +ion Cr 10.115943200545736 7.773643952578685 32.343794665736255 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.409924719142040 11.902435716963403 24.793583494117911 1 +ion Cr 6.954556347855844 9.840773350266502 28.683453311610364 1 +ion Cr 8.571443389441704 12.130568829949137 32.241385460621714 1 + +# Forces in Cartesian coordinates: +force Cr -0.000042144397337 -0.000084510340787 -0.000414455310122 0 +force Cr -0.000294471205132 -0.000677000903339 -0.000387370779947 1 +force Cr -0.000429313237624 -0.000368612003310 -0.000103209493431 1 +force Cr -0.000228731433162 -0.000305687820656 0.000893777158692 1 +force Cr -0.000167560403691 0.000456758576738 -0.000817338480306 0 +force Cr -0.000586438246388 0.000351746479524 -0.000439874831537 1 +force Cr -0.000049396449591 -0.000250406414189 -0.000144801610364 1 +force Cr -0.000241986742313 0.000149887617043 0.000732878113060 1 +force Cr 0.000095178346492 -0.000499921632814 -0.000620195065891 0 +force Cr -0.000545406394031 0.000011247890619 -0.000401808648711 1 +force Cr 0.000159982265794 0.000050165192014 -0.000045595399005 1 +force Cr -0.000234940959779 -0.000016081844703 0.000702070316852 1 +force Cr 0.000467343582379 -0.000001062023355 -0.000757912667048 0 +force Cr 0.000314867815870 -0.000387757294349 -0.000560254836083 1 +force Cr -0.000083778129062 -0.000273646701592 -0.000224249576674 1 +force Cr 0.000227537136387 -0.000196554330557 0.000831824825916 1 +force Cr 0.000408547943319 0.000547291542016 -0.001105993266851 0 +force Cr 0.000300297627051 0.000248332204887 -0.000249250938697 1 +force Cr -0.000076995089484 0.000215788458193 -0.000253386117482 1 +force Cr 0.000194630367021 0.000343445409421 0.000881456555374 1 +force Cr 0.000304264223813 -0.000198709468861 -0.001046412475780 0 +force Cr 0.000161541224848 0.000313030046613 -0.000202560948917 1 +force Cr 0.000172296876692 -0.000101603974945 0.000024856592053 1 +force Cr 0.000270862272918 0.000106086030038 0.000646629545336 1 +force Cr -0.000518166841463 -0.000078440876379 -0.000677546828813 0 +force Cr 0.000164103626002 -0.000471626516552 -0.000291455393245 1 +force Cr 0.000109716263795 0.000047745427519 0.000057083200040 1 +force Cr 0.000081750320727 -0.000242822026889 0.000624037014310 1 +force Cr -0.000297290582844 0.000230623884166 -0.001014394380935 0 +force Cr 0.000149097954913 0.000438940904343 -0.000332393234840 1 +force Cr -0.000030032384078 0.000002410472904 -0.000091174591700 1 +force Cr 0.000032846381333 0.000306446708392 0.000744380306438 1 +force Cr -0.000334533764866 -0.000510976441221 -0.000868281252041 0 +force Cr 0.000316492931351 0.000240162423903 -0.000144993073612 1 +force Cr 0.000068868585873 0.000388986362468 0.000200232136886 1 +force Cr 0.000079542963002 0.000134538541158 0.000535024813483 1 + +# Energy components: + A_diel = 0.0018294807787243 + Eewald = 58091.3909254645623150 + EH = 60750.2339162676580600 + Eloc = -122640.8084288104000734 + Enl = 340.0908089682628770 + EvdW = -0.3882154919685395 + Exc = -403.6173319652341434 + Exc_core = 27.5245659284629056 + KE = 704.5935488482828077 +------------------------------------- + Etot = -3130.9783813095918958 + TS = 0.0033068096303528 +------------------------------------- + F = -3130.9816881192223263 + +IonicMinimize: Iter: 6 F: -3130.981688119222326 grad_max: 8.938e-04 alpha: 5.080e-01 linmin: 1.169e-01 t[s]: 887.37 + +#--- Lowdin population analysis --- +# oxidation-state Cr +0.271 +0.273 +0.274 +0.269 +0.270 +0.273 +0.273 +0.269 +0.271 +0.274 +0.273 +0.269 +0.270 +0.273 +0.273 +0.269 +0.269 +0.273 +0.273 +0.269 +0.270 +0.273 +0.273 +0.269 +0.270 +0.274 +0.274 +0.269 +0.270 +0.274 +0.273 +0.269 +0.270 +0.274 +0.273 +0.270 +# magnetic-moments Cr +0.000 -0.000 +0.000 -0.000 -0.000 +0.000 -0.000 +0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Cr 8.659 11.913 11.915 8.666 8.663 11.919 11.922 8.668 8.661 11.915 11.922 8.667 8.661 11.918 11.921 8.668 8.664 11.921 11.917 8.666 8.665 11.920 11.925 8.667 8.662 11.915 11.922 8.666 8.664 11.919 11.922 8.667 8.662 11.914 11.919 8.664 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140504 +EvdW_8 = -0.246994 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781594 of unit cell: Completed after 22 iterations at t[s]: 888.44 + FillingsUpdate: mu: -0.104066508 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00468 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -3130.665021180460371 |grad|_K: 5.863e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.782434 of unit cell: Completed after 26 iterations at t[s]: 890.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781335 of unit cell: Completed after 24 iterations at t[s]: 890.73 + FillingsUpdate: mu: -0.159409204 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00467 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 1 F: -3130.864629752730252 |grad|_K: 2.470e-05 alpha: 1.473e-01 linmin: 2.945e-03 t[s]: 891.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781248 of unit cell: Completed after 16 iterations at t[s]: 892.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781178 of unit cell: Completed after 15 iterations at t[s]: 892.94 + FillingsUpdate: mu: -0.173836037 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00466 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 2 F: -3130.929050622612976 |grad|_K: 1.125e-05 alpha: 2.680e-01 linmin: 5.319e-05 t[s]: 893.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781214 of unit cell: Completed after 15 iterations at t[s]: 894.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781204 of unit cell: Completed after 11 iterations at t[s]: 895.12 + FillingsUpdate: mu: -0.174703621 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00465 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.136 +ElecMinimize: Iter: 3 F: -3130.939187335607130 |grad|_K: 6.781e-06 alpha: 1.959e-01 linmin: -3.336e-05 t[s]: 896.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781230 of unit cell: Completed after 18 iterations at t[s]: 896.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781248 of unit cell: Completed after 19 iterations at t[s]: 897.30 + FillingsUpdate: mu: -0.165065363 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00464 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.158 +ElecMinimize: Iter: 4 F: -3130.945523772546039 |grad|_K: 6.530e-06 alpha: 3.369e-01 linmin: 4.508e-05 t[s]: 898.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781239 of unit cell: Completed after 18 iterations at t[s]: 898.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781234 of unit cell: Completed after 13 iterations at t[s]: 899.49 + FillingsUpdate: mu: -0.169329966 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00459 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 5 F: -3130.954413152459438 |grad|_K: 7.120e-06 alpha: 5.093e-01 linmin: -5.294e-05 t[s]: 900.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781223 of unit cell: Completed after 19 iterations at t[s]: 901.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781223 of unit cell: Completed after 0 iterations at t[s]: 901.73 + FillingsUpdate: mu: -0.175011464 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00451 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.194 +ElecMinimize: Iter: 6 F: -3130.965103391235061 |grad|_K: 9.422e-06 alpha: 5.102e-01 linmin: 2.872e-05 t[s]: 902.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781323 of unit cell: Completed after 19 iterations at t[s]: 903.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781272 of unit cell: Completed after 19 iterations at t[s]: 903.97 + FillingsUpdate: mu: -0.170703241 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00444 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.174 +ElecMinimize: Iter: 7 F: -3130.974230357908709 |grad|_K: 6.421e-06 alpha: 2.592e-01 linmin: 4.001e-05 t[s]: 905.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781316 of unit cell: Completed after 12 iterations at t[s]: 905.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781309 of unit cell: Completed after 10 iterations at t[s]: 906.15 + FillingsUpdate: mu: -0.170438708 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00440 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.145 +ElecMinimize: Iter: 8 F: -3130.977854127538649 |grad|_K: 4.347e-06 alpha: 2.164e-01 linmin: 1.745e-05 t[s]: 907.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781321 of unit cell: Completed after 12 iterations at t[s]: 907.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781322 of unit cell: Completed after 8 iterations at t[s]: 908.32 + FillingsUpdate: mu: -0.169380892 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00437 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 9 F: -3130.979716596066737 |grad|_K: 3.090e-06 alpha: 2.412e-01 linmin: -1.897e-05 t[s]: 909.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781321 of unit cell: Completed after 11 iterations at t[s]: 909.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781321 of unit cell: Completed after 3 iterations at t[s]: 910.46 + FillingsUpdate: mu: -0.169171341 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00435 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.11 +ElecMinimize: Iter: 10 F: -3130.980604938370561 |grad|_K: 2.089e-06 alpha: 2.266e-01 linmin: 1.637e-05 t[s]: 911.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781320 of unit cell: Completed after 8 iterations at t[s]: 912.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781319 of unit cell: Completed after 3 iterations at t[s]: 912.63 + FillingsUpdate: mu: -0.169010051 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00433 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 11 F: -3130.981140193336159 |grad|_K: 1.582e-06 alpha: 3.002e-01 linmin: 8.612e-06 t[s]: 913.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781319 of unit cell: Completed after 10 iterations at t[s]: 914.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781319 of unit cell: Completed after 7 iterations at t[s]: 914.81 + FillingsUpdate: mu: -0.168645638 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00432 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 12 F: -3130.981381529461487 |grad|_K: 1.102e-06 alpha: 2.354e-01 linmin: 2.517e-05 t[s]: 915.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781319 of unit cell: Completed after 11 iterations at t[s]: 916.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781319 of unit cell: Completed after 0 iterations at t[s]: 916.97 + FillingsUpdate: mu: -0.169089833 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00430 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 13 F: -3130.981500366082400 |grad|_K: 6.250e-07 alpha: 2.394e-01 linmin: -1.477e-04 t[s]: 918.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781318 of unit cell: Completed after 3 iterations at t[s]: 918.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781318 of unit cell: Completed after 3 iterations at t[s]: 919.14 + FillingsUpdate: mu: -0.169186132 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00429 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 14 F: -3130.981556055429337 |grad|_K: 5.829e-07 alpha: 3.474e-01 linmin: 4.906e-05 t[s]: 920.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781317 of unit cell: Completed after 7 iterations at t[s]: 920.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781317 of unit cell: Completed after 3 iterations at t[s]: 921.33 + FillingsUpdate: mu: -0.168955859 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00427 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 15 F: -3130.981593244812757 |grad|_K: 4.401e-07 alpha: 2.680e-01 linmin: 1.236e-05 t[s]: 922.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781316 of unit cell: Completed after 7 iterations at t[s]: 923.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781315 of unit cell: Completed after 1 iterations at t[s]: 923.62 + FillingsUpdate: mu: -0.169011406 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00425 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.149 +ElecMinimize: Iter: 16 F: -3130.981616174202372 |grad|_K: 3.586e-07 alpha: 2.893e-01 linmin: -5.932e-05 t[s]: 924.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781314 of unit cell: Completed after 6 iterations at t[s]: 925.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781314 of unit cell: Completed after 2 iterations at t[s]: 925.78 + FillingsUpdate: mu: -0.169119551 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00422 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.166 +ElecMinimize: Iter: 17 F: -3130.981633975938621 |grad|_K: 3.365e-07 alpha: 3.358e-01 linmin: -3.085e-05 t[s]: 926.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781314 of unit cell: Completed after 8 iterations at t[s]: 927.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781314 of unit cell: Completed after 3 iterations at t[s]: 927.89 + FillingsUpdate: mu: -0.169101440 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.167 +ElecMinimize: Iter: 18 F: -3130.981646346336674 |grad|_K: 2.865e-07 alpha: 2.647e-01 linmin: 5.726e-05 t[s]: 928.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781314 of unit cell: Completed after 7 iterations at t[s]: 929.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781313 of unit cell: Completed after 2 iterations at t[s]: 930.11 + FillingsUpdate: mu: -0.169070244 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00416 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 19 F: -3130.981657401776374 |grad|_K: 2.670e-07 alpha: 3.312e-01 linmin: -5.132e-05 t[s]: 931.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781312 of unit cell: Completed after 3 iterations at t[s]: 931.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781312 of unit cell: Completed after 2 iterations at t[s]: 932.27 + FillingsUpdate: mu: -0.168996516 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00412 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.188 +ElecMinimize: Iter: 20 F: -3130.981665685665575 |grad|_K: 2.244e-07 alpha: 2.805e-01 linmin: 4.703e-06 t[s]: 933.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781310 of unit cell: Completed after 3 iterations at t[s]: 933.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781310 of unit cell: Completed after 0 iterations at t[s]: 934.39 + FillingsUpdate: mu: -0.169002149 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00409 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.203 +ElecMinimize: Iter: 21 F: -3130.981671517412451 |grad|_K: 1.817e-07 alpha: 2.832e-01 linmin: -7.723e-06 t[s]: 935.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781309 of unit cell: Completed after 3 iterations at t[s]: 935.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781309 of unit cell: Completed after 0 iterations at t[s]: 936.50 + FillingsUpdate: mu: -0.169048482 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00405 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 22 F: -3130.981675717818689 |grad|_K: 1.621e-07 alpha: 3.097e-01 linmin: -3.032e-05 t[s]: 937.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781308 of unit cell: Completed after 3 iterations at t[s]: 938.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781308 of unit cell: Completed after 0 iterations at t[s]: 938.67 + FillingsUpdate: mu: -0.169042532 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00402 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 23 F: -3130.981678576632021 |grad|_K: 1.357e-07 alpha: 2.616e-01 linmin: 1.078e-04 t[s]: 939.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781307 of unit cell: Completed after 3 iterations at t[s]: 940.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781308 of unit cell: Completed after 3 iterations at t[s]: 940.82 + FillingsUpdate: mu: -0.169035707 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00399 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.168 +ElecMinimize: Iter: 24 F: -3130.981680106576277 |grad|_K: 1.084e-07 alpha: 2.156e-01 linmin: -7.291e-05 t[s]: 941.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781307 of unit cell: Completed after 2 iterations at t[s]: 942.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781307 of unit cell: Completed after 0 iterations at t[s]: 942.97 + FillingsUpdate: mu: -0.169045245 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00396 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.167 +ElecMinimize: Iter: 25 F: -3130.981681326952639 |grad|_K: 8.747e-08 alpha: 2.490e-01 linmin: -8.090e-05 t[s]: 944.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 3 iterations at t[s]: 944.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 0 iterations at t[s]: 945.12 + FillingsUpdate: mu: -0.169059743 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00393 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.169 +ElecMinimize: Iter: 26 F: -3130.981682034354435 |grad|_K: 7.734e-08 alpha: 2.228e-01 linmin: -1.047e-04 t[s]: 946.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 2 iterations at t[s]: 946.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 0 iterations at t[s]: 947.30 + FillingsUpdate: mu: -0.169064009 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00391 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 27 F: -3130.981682471758631 |grad|_K: 7.093e-08 alpha: 1.742e-01 linmin: 4.532e-04 t[s]: 948.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 1 iterations at t[s]: 948.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 0 iterations at t[s]: 949.45 + FillingsUpdate: mu: -0.169064217 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00388 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.161 +ElecMinimize: Iter: 28 F: -3130.981682865678977 |grad|_K: 4.897e-08 alpha: 2.053e-01 linmin: -6.165e-04 t[s]: 950.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 3 iterations at t[s]: 951.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 0 iterations at t[s]: 951.55 + FillingsUpdate: mu: -0.169062439 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00386 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 29 F: -3130.981683084270117 |grad|_K: 4.059e-08 alpha: 2.063e-01 linmin: -4.872e-04 t[s]: 952.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 0 iterations at t[s]: 953.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 2 iterations at t[s]: 953.72 + FillingsUpdate: mu: -0.169065612 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00383 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.157 +ElecMinimize: Iter: 30 F: -3130.981683269890254 |grad|_K: 4.015e-08 alpha: 3.232e-01 linmin: 2.946e-03 t[s]: 954.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 0 iterations at t[s]: 955.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 0 iterations at t[s]: 955.87 + FillingsUpdate: mu: -0.169065655 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00380 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.168 +ElecMinimize: Iter: 31 F: -3130.981683375681769 |grad|_K: 3.036e-08 alpha: 1.979e-01 linmin: 6.615e-06 t[s]: 956.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 0 iterations at t[s]: 957.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 2 iterations at t[s]: 958.01 + FillingsUpdate: mu: -0.169072705 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00378 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.174 +ElecMinimize: Iter: 32 F: -3130.981683444156261 |grad|_K: 2.880e-08 alpha: 2.523e-01 linmin: 4.266e-03 t[s]: 959.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 0 iterations at t[s]: 959.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781306 of unit cell: Completed after 0 iterations at t[s]: 960.17 + FillingsUpdate: mu: -0.169072781 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00375 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.198 +ElecMinimize: Iter: 33 F: -3130.981683495833749 |grad|_K: 2.472e-08 alpha: 1.950e-01 linmin: -3.493e-04 t[s]: 961.21 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.407e-09 + +Computing DFT-D3 correction: +# coordination-number Cr 8.659 11.913 11.915 8.666 8.663 11.919 11.922 8.668 8.661 11.915 11.922 8.667 8.661 11.918 11.921 8.668 8.664 11.921 11.917 8.666 8.665 11.920 11.925 8.667 8.662 11.915 11.922 8.666 8.664 11.919 11.922 8.667 8.662 11.914 11.919 8.664 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140504 +EvdW_8 = -0.246994 +IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.0252679 gdotd/gdotd0: -1.13917 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Cr 8.660 11.924 11.920 8.675 8.666 11.932 11.937 8.677 8.663 11.923 11.929 8.670 8.665 11.933 11.936 8.678 8.669 11.937 11.943 8.678 8.668 11.929 11.942 8.670 8.664 11.923 11.930 8.668 8.668 11.930 11.941 8.671 8.666 11.919 11.929 8.661 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140543 +EvdW_8 = -0.247315 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781361 of unit cell: Completed after 12 iterations at t[s]: 965.53 + FillingsUpdate: mu: -0.170747520 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00362 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -3130.981141192431551 |grad|_K: 2.216e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781416 of unit cell: Completed after 21 iterations at t[s]: 967.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781367 of unit cell: Completed after 21 iterations at t[s]: 967.80 + FillingsUpdate: mu: -0.169312633 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00361 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 1 F: -3130.981393641179238 |grad|_K: 1.318e-06 alpha: 1.262e-01 linmin: 1.604e-04 t[s]: 968.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781371 of unit cell: Completed after 8 iterations at t[s]: 969.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781377 of unit cell: Completed after 10 iterations at t[s]: 969.96 + FillingsUpdate: mu: -0.168684256 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00359 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.111 +ElecMinimize: Iter: 2 F: -3130.981596330084358 |grad|_K: 8.502e-07 alpha: 2.862e-01 linmin: 5.927e-05 t[s]: 971.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781380 of unit cell: Completed after 12 iterations at t[s]: 971.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781379 of unit cell: Completed after 8 iterations at t[s]: 972.22 + FillingsUpdate: mu: -0.169139715 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00358 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.107 +ElecMinimize: Iter: 3 F: -3130.981651561746276 |grad|_K: 4.732e-07 alpha: 1.869e-01 linmin: 3.331e-05 t[s]: 973.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781381 of unit cell: Completed after 3 iterations at t[s]: 973.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781382 of unit cell: Completed after 2 iterations at t[s]: 974.40 + FillingsUpdate: mu: -0.169194248 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00357 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.114 +ElecMinimize: Iter: 4 F: -3130.981677089146615 |grad|_K: 3.626e-07 alpha: 2.780e-01 linmin: -4.719e-04 t[s]: 975.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781387 of unit cell: Completed after 7 iterations at t[s]: 975.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781388 of unit cell: Completed after 2 iterations at t[s]: 976.55 + FillingsUpdate: mu: -0.169166188 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00356 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.111 +ElecMinimize: Iter: 5 F: -3130.981693474836447 |grad|_K: 2.957e-07 alpha: 3.032e-01 linmin: -2.362e-04 t[s]: 977.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781395 of unit cell: Completed after 8 iterations at t[s]: 978.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781394 of unit cell: Completed after 2 iterations at t[s]: 978.70 + FillingsUpdate: mu: -0.168925809 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00354 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 6 F: -3130.981703362583175 |grad|_K: 2.291e-07 alpha: 2.751e-01 linmin: 5.119e-04 t[s]: 979.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781399 of unit cell: Completed after 3 iterations at t[s]: 980.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781399 of unit cell: Completed after 3 iterations at t[s]: 980.85 + FillingsUpdate: mu: -0.168938973 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00352 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 7 F: -3130.981710039867266 |grad|_K: 1.764e-07 alpha: 3.143e-01 linmin: 3.662e-04 t[s]: 982.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781404 of unit cell: Completed after 3 iterations at t[s]: 982.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781403 of unit cell: Completed after 2 iterations at t[s]: 983.26 + FillingsUpdate: mu: -0.169047717 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00350 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 8 F: -3130.981713122868314 |grad|_K: 1.339e-07 alpha: 2.465e-01 linmin: -1.118e-04 t[s]: 984.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781406 of unit cell: Completed after 3 iterations at t[s]: 984.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781407 of unit cell: Completed after 2 iterations at t[s]: 985.44 + FillingsUpdate: mu: -0.169010680 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00348 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 9 F: -3130.981715539380730 |grad|_K: 1.208e-07 alpha: 3.283e-01 linmin: -5.085e-05 t[s]: 986.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781412 of unit cell: Completed after 3 iterations at t[s]: 987.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781413 of unit cell: Completed after 0 iterations at t[s]: 987.58 + FillingsUpdate: mu: -0.169018895 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00346 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.148 +ElecMinimize: Iter: 10 F: -3130.981717784305147 |grad|_K: 1.173e-07 alpha: 3.743e-01 linmin: -2.475e-04 t[s]: 988.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781419 of unit cell: Completed after 2 iterations at t[s]: 989.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781418 of unit cell: Completed after 0 iterations at t[s]: 989.68 + FillingsUpdate: mu: -0.169107969 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00342 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.158 +ElecMinimize: Iter: 11 F: -3130.981719685499229 |grad|_K: 1.107e-07 alpha: 3.310e-01 linmin: 3.028e-04 t[s]: 990.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781424 of unit cell: Completed after 3 iterations at t[s]: 991.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781423 of unit cell: Completed after 0 iterations at t[s]: 991.86 + FillingsUpdate: mu: -0.169081572 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00339 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 12 F: -3130.981720970361039 |grad|_K: 1.094e-07 alpha: 2.589e-01 linmin: 8.492e-04 t[s]: 992.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781427 of unit cell: Completed after 2 iterations at t[s]: 993.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781426 of unit cell: Completed after 0 iterations at t[s]: 994.01 + FillingsUpdate: mu: -0.169071768 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00336 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.157 +ElecMinimize: Iter: 13 F: -3130.981721966715213 |grad|_K: 7.926e-08 alpha: 2.225e-01 linmin: -5.352e-04 t[s]: 995.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781428 of unit cell: Completed after 3 iterations at t[s]: 995.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781428 of unit cell: Completed after 0 iterations at t[s]: 996.16 + FillingsUpdate: mu: -0.169063468 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00334 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.166 +ElecMinimize: Iter: 14 F: -3130.981722633475329 |grad|_K: 6.101e-08 alpha: 2.483e-01 linmin: -9.202e-04 t[s]: 997.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781429 of unit cell: Completed after 0 iterations at t[s]: 997.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781429 of unit cell: Completed after 2 iterations at t[s]: 998.31 + FillingsUpdate: mu: -0.169052248 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00330 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.174 +ElecMinimize: Iter: 15 F: -3130.981723240661267 |grad|_K: 6.036e-08 alpha: 4.070e-01 linmin: 9.130e-04 t[s]: 999.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781429 of unit cell: Completed after 2 iterations at t[s]: 999.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781429 of unit cell: Completed after 3 iterations at t[s]: 1000.45 + FillingsUpdate: mu: -0.169060695 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00328 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.169 +ElecMinimize: Iter: 16 F: -3130.981723547183719 |grad|_K: 4.366e-08 alpha: 2.188e-01 linmin: 3.868e-04 t[s]: 1001.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781429 of unit cell: Completed after 2 iterations at t[s]: 1002.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781428 of unit cell: Completed after 0 iterations at t[s]: 1002.59 + FillingsUpdate: mu: -0.169046791 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00326 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 17 F: -3130.981723750089259 |grad|_K: 3.433e-08 alpha: 2.601e-01 linmin: -1.815e-03 t[s]: 1003.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781428 of unit cell: Completed after 0 iterations at t[s]: 1004.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781427 of unit cell: Completed after 1 iterations at t[s]: 1004.77 + FillingsUpdate: mu: -0.169041758 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00323 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 18 F: -3130.981723895633422 |grad|_K: 3.464e-08 alpha: 3.122e-01 linmin: 1.066e-03 t[s]: 1005.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781426 of unit cell: Completed after 2 iterations at t[s]: 1006.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781426 of unit cell: Completed after 0 iterations at t[s]: 1006.92 + FillingsUpdate: mu: -0.169028198 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00321 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.175 +ElecMinimize: Iter: 19 F: -3130.981723987112218 |grad|_K: 2.570e-08 alpha: 2.014e-01 linmin: 5.250e-04 t[s]: 1007.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781426 of unit cell: Completed after 0 iterations at t[s]: 1008.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781425 of unit cell: Completed after 0 iterations at t[s]: 1009.05 + FillingsUpdate: mu: -0.169031205 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00319 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.194 +ElecMinimize: Iter: 20 F: -3130.981724045679130 |grad|_K: 2.436e-08 alpha: 2.195e-01 linmin: -1.072e-03 t[s]: 1010.10 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.200e-09 + +Computing DFT-D3 correction: +# coordination-number Cr 8.660 11.924 11.920 8.675 8.666 11.932 11.937 8.677 8.663 11.923 11.929 8.670 8.665 11.933 11.936 8.678 8.669 11.937 11.943 8.678 8.668 11.929 11.942 8.670 8.664 11.923 11.930 8.668 8.668 11.930 11.941 8.671 8.666 11.919 11.929 8.661 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140543 +EvdW_8 = -0.247315 + +# Ionic positions in cartesian coordinates: +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.266065020799071 3.208117013845121 25.192596036504419 1 +ion Cr 0.809258155864114 1.144575672879363 29.091139212010926 1 +ion Cr 2.427862626164851 3.435909585222208 32.653958933627848 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.725230868952039 7.555297964992763 25.093053789464829 1 +ion Cr -0.733923760526332 5.496199093333279 28.990133468207929 1 +ion Cr 0.886023689876438 7.779144894310630 32.557465750466960 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.816123575342573 11.905220820885059 24.995196208373688 1 +ion Cr -2.273969411565715 9.844310594640731 28.891683506176456 1 +ion Cr -0.652927061642057 12.131698108747232 32.454316402193648 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.880075842327347 3.206307255061250 25.093198150450046 1 +ion Cr 5.425357073627164 1.143813204622829 28.990492507107522 1 +ion Cr 7.036622512788444 3.432941208080305 32.557097244725803 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.337759775217563 7.554925854045564 24.993182752690046 1 +ion Cr 3.883228092674268 5.494885933450362 28.890935904202799 1 +ion Cr 5.494792397907802 7.775908246409803 32.457058763676677 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.795770855006389 11.904540578439567 24.895449069155624 1 +ion Cr 2.340730338763305 9.845868496275520 28.790887705246565 1 +ion Cr 3.950808809346669 12.132057648640771 32.356142923678007 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.494611186777155 3.206193514532395 24.994992574555404 1 +ion Cr 10.038194632254582 1.144105609630323 28.891236684583319 1 +ion Cr 11.653256875135563 3.435963490372905 32.454967641984560 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.954085629925141 7.552808769798432 24.895672388919934 1 +ion Cr 8.498640529500758 5.494716209632063 28.791488811873876 1 +ion Cr 10.116240604686350 7.775521842842992 32.355885389014901 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.410786121048721 11.903824152492136 24.797248601757978 1 +ion Cr 6.956573706793674 9.844264976006018 28.692790571170416 1 +ion Cr 8.572264746003766 12.131480215593553 32.252022990197354 1 + +# Forces in Cartesian coordinates: +force Cr 0.000009522781066 0.000004591027394 -0.000141571379166 0 +force Cr 0.000123497977200 -0.000063857133197 -0.000001023556710 1 +force Cr -0.000040197959375 0.000121352399369 -0.000560705680998 1 +force Cr -0.000036795463335 -0.000016906340732 -0.000047376832585 1 +force Cr -0.000117331427132 0.000526646853963 -0.000458581558245 0 +force Cr -0.000139541679768 0.000092093626610 0.000065441473212 1 +force Cr 0.000175183561176 0.000003713477353 -0.000475496068504 1 +force Cr -0.000017894020602 0.000009286573249 -0.000156146344095 1 +force Cr 0.000089390143222 -0.000528435173440 -0.000308910915228 0 +force Cr -0.000090694729297 0.000038977342537 -0.000083230489629 1 +force Cr 0.000250559473829 -0.000286109701618 -0.000555272050839 1 +force Cr -0.000026643400583 -0.000011215574614 0.000199775887614 1 +force Cr 0.000531264908457 0.000077074698514 -0.000407017836019 0 +force Cr -0.000015448681372 -0.000022181738354 0.000021222724604 1 +force Cr 0.000040995324291 0.000139726137373 -0.000588118873542 1 +force Cr 0.000039603826223 -0.000018395629702 -0.000087103948663 1 +force Cr 0.000448101545109 0.000616928257053 -0.000665800825265 0 +force Cr 0.000060781049509 -0.000150443584480 0.000216344105935 1 +force Cr 0.000088537479001 0.000267831542864 -0.000473067177874 1 +force Cr -0.000015360192832 0.000027878210742 -0.000187141710705 1 +force Cr 0.000323080815017 -0.000243966670058 -0.000648940873917 0 +force Cr -0.000077323989779 0.000068795103158 0.000064338962201 1 +force Cr 0.000257684101722 -0.000404925421165 -0.000388410534325 1 +force Cr 0.000053371252975 -0.000018949479345 0.000098826785419 1 +force Cr -0.000531620347826 -0.000085997649401 -0.000359670751758 0 +force Cr -0.000011427288668 -0.000010178704151 -0.000019375285535 1 +force Cr -0.000271289904004 0.000125325511916 -0.000443172414067 1 +force Cr 0.000010202463008 -0.000043794011923 0.000103968208519 1 +force Cr -0.000339825363301 0.000226478945086 -0.000608386119032 0 +force Cr -0.000026907997775 0.000062380390118 0.000009166269168 1 +force Cr -0.000380547476391 0.000022748844587 -0.000505890350220 1 +force Cr -0.000022278443535 0.000026759821098 0.000163185901142 1 +force Cr -0.000419954515719 -0.000616165101071 -0.000482947439571 0 +force Cr 0.000135981295924 -0.000009171209430 0.000033068867253 1 +force Cr -0.000313018031111 -0.000308458286156 -0.000359197991907 1 +force Cr -0.000000052566583 0.000031840437969 0.000340341868830 1 + +# Energy components: + A_diel = 0.0018328550159438 + Eewald = 58070.8571159983112011 + EH = 60729.7091225308467983 + Eloc = -122599.7230823848949512 + Enl = 340.0977146042710046 + EvdW = -0.3878576812346352 + Exc = -403.6014958617446950 + Exc_core = 27.5246525277428091 + KE = 704.5435849296754895 +------------------------------------- + Etot = -3130.9784124820125726 + TS = 0.0033115636665094 +------------------------------------- + F = -3130.9817240456791296 + +IonicMinimize: Iter: 7 F: -3130.981724045679130 grad_max: 5.881e-04 alpha: 4.985e-01 linmin: 2.565e-01 t[s]: 1013.40 + +#--- Lowdin population analysis --- +# oxidation-state Cr +0.269 +0.274 +0.274 +0.270 +0.269 +0.274 +0.274 +0.270 +0.269 +0.274 +0.274 +0.270 +0.269 +0.274 +0.274 +0.270 +0.270 +0.274 +0.274 +0.270 +0.269 +0.274 +0.274 +0.270 +0.269 +0.274 +0.274 +0.270 +0.269 +0.274 +0.274 +0.270 +0.269 +0.274 +0.274 +0.271 +# magnetic-moments Cr +0.000 -0.000 +0.000 -0.000 -0.000 +0.000 -0.000 +0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Cr 8.667 11.934 11.919 8.671 8.670 11.941 11.937 8.676 8.670 11.931 11.931 8.664 8.671 11.940 11.937 8.675 8.672 11.946 11.944 8.679 8.671 11.938 11.942 8.669 8.669 11.931 11.930 8.665 8.672 11.937 11.943 8.667 8.670 11.926 11.932 8.656 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140555 +EvdW_8 = -0.247426 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781437 of unit cell: Completed after 11 iterations at t[s]: 1014.50 + FillingsUpdate: mu: -0.169867095 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00307 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -3130.981529509466327 |grad|_K: 1.157e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 19 iterations at t[s]: 1016.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781440 of unit cell: Completed after 21 iterations at t[s]: 1016.77 + FillingsUpdate: mu: -0.169023745 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00306 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 1 F: -3130.981609962209404 |grad|_K: 8.131e-07 alpha: 1.474e-01 linmin: 9.780e-05 t[s]: 1017.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781442 of unit cell: Completed after 8 iterations at t[s]: 1018.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781444 of unit cell: Completed after 7 iterations at t[s]: 1018.96 + FillingsUpdate: mu: -0.168764080 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00305 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 2 F: -3130.981682478516632 |grad|_K: 4.819e-07 alpha: 2.686e-01 linmin: 3.667e-05 t[s]: 1020.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781444 of unit cell: Completed after 10 iterations at t[s]: 1020.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781444 of unit cell: Completed after 3 iterations at t[s]: 1021.16 + FillingsUpdate: mu: -0.169140530 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00304 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.116 +ElecMinimize: Iter: 3 F: -3130.981701249888374 |grad|_K: 2.926e-07 alpha: 1.975e-01 linmin: 3.200e-04 t[s]: 1022.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781444 of unit cell: Completed after 3 iterations at t[s]: 1022.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781445 of unit cell: Completed after 3 iterations at t[s]: 1023.40 + FillingsUpdate: mu: -0.169124537 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00303 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 4 F: -3130.981711284544872 |grad|_K: 2.387e-07 alpha: 2.872e-01 linmin: -2.156e-04 t[s]: 1024.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781447 of unit cell: Completed after 3 iterations at t[s]: 1024.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781447 of unit cell: Completed after 0 iterations at t[s]: 1025.53 + FillingsUpdate: mu: -0.169117337 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00301 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.127 +ElecMinimize: Iter: 5 F: -3130.981718219007234 |grad|_K: 1.921e-07 alpha: 2.964e-01 linmin: -8.000e-04 t[s]: 1026.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781449 of unit cell: Completed after 3 iterations at t[s]: 1027.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781450 of unit cell: Completed after 0 iterations at t[s]: 1027.63 + FillingsUpdate: mu: -0.169045447 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00300 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 6 F: -3130.981722877946595 |grad|_K: 1.601e-07 alpha: 3.042e-01 linmin: 1.294e-05 t[s]: 1028.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781451 of unit cell: Completed after 3 iterations at t[s]: 1029.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781451 of unit cell: Completed after 0 iterations at t[s]: 1029.81 + FillingsUpdate: mu: -0.169009134 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00298 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.146 +ElecMinimize: Iter: 7 F: -3130.981725994165117 |grad|_K: 1.334e-07 alpha: 2.971e-01 linmin: 1.680e-04 t[s]: 1030.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781453 of unit cell: Completed after 3 iterations at t[s]: 1031.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781453 of unit cell: Completed after 2 iterations at t[s]: 1031.96 + FillingsUpdate: mu: -0.169067488 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00296 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 8 F: -3130.981727752046936 |grad|_K: 1.125e-07 alpha: 2.459e-01 linmin: -2.364e-04 t[s]: 1032.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781454 of unit cell: Completed after 3 iterations at t[s]: 1033.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781455 of unit cell: Completed after 0 iterations at t[s]: 1034.08 + FillingsUpdate: mu: -0.169054675 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00294 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 9 F: -3130.981729435535726 |grad|_K: 1.037e-07 alpha: 3.191e-01 linmin: -1.435e-03 t[s]: 1035.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781457 of unit cell: Completed after 2 iterations at t[s]: 1035.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781457 of unit cell: Completed after 0 iterations at t[s]: 1036.22 + FillingsUpdate: mu: -0.169010149 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00291 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 10 F: -3130.981730759878246 |grad|_K: 1.252e-07 alpha: 2.865e-01 linmin: -3.167e-04 t[s]: 1037.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781459 of unit cell: Completed after 3 iterations at t[s]: 1037.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781458 of unit cell: Completed after 2 iterations at t[s]: 1038.39 + FillingsUpdate: mu: -0.169053800 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00289 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.175 +ElecMinimize: Iter: 11 F: -3130.981731941292765 |grad|_K: 1.062e-07 alpha: 1.846e-01 linmin: 2.143e-04 t[s]: 1039.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781459 of unit cell: Completed after 2 iterations at t[s]: 1039.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 0 iterations at t[s]: 1040.54 + FillingsUpdate: mu: -0.169081386 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00286 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 12 F: -3130.981732857916541 |grad|_K: 8.163e-08 alpha: 2.013e-01 linmin: -3.361e-04 t[s]: 1041.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 3 iterations at t[s]: 1042.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 0 iterations at t[s]: 1042.67 + FillingsUpdate: mu: -0.169075581 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00284 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.198 +ElecMinimize: Iter: 13 F: -3130.981733433689897 |grad|_K: 7.412e-08 alpha: 2.073e-01 linmin: -2.856e-04 t[s]: 1043.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 2 iterations at t[s]: 1044.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 0 iterations at t[s]: 1044.82 + FillingsUpdate: mu: -0.169047410 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00282 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.2 +ElecMinimize: Iter: 14 F: -3130.981733865572551 |grad|_K: 6.000e-08 alpha: 1.891e-01 linmin: 1.736e-04 t[s]: 1045.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781461 of unit cell: Completed after 2 iterations at t[s]: 1046.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781461 of unit cell: Completed after 0 iterations at t[s]: 1046.98 + FillingsUpdate: mu: -0.169052896 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00280 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.199 +ElecMinimize: Iter: 15 F: -3130.981734094773856 |grad|_K: 4.776e-08 alpha: 1.549e-01 linmin: 1.487e-03 t[s]: 1048.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 1 iterations at t[s]: 1048.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 0 iterations at t[s]: 1049.11 + FillingsUpdate: mu: -0.169050748 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00278 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.21 +ElecMinimize: Iter: 16 F: -3130.981734294348826 |grad|_K: 3.838e-08 alpha: 2.191e-01 linmin: -2.478e-03 t[s]: 1050.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 2 iterations at t[s]: 1050.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 0 iterations at t[s]: 1051.24 + FillingsUpdate: mu: -0.169055385 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00277 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.202 +ElecMinimize: Iter: 17 F: -3130.981734358363610 |grad|_K: 5.330e-08 alpha: 1.214e-01 linmin: 1.680e-03 t[s]: 1052.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781459 of unit cell: Completed after 3 iterations at t[s]: 1052.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781460 of unit cell: Completed after 0 iterations at t[s]: 1053.42 + FillingsUpdate: mu: -0.169055809 nElectrons: 504.000000 magneticMoment: [ Abs: 0.00276 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.249 +ElecMinimize: Iter: 18 F: -3130.981734426810362 |grad|_K: 3.272e-08 alpha: 6.763e-02 linmin: 1.524e-03 t[s]: 1054.48 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.569e-09 + +Computing DFT-D3 correction: +# coordination-number Cr 8.667 11.934 11.919 8.671 8.670 11.941 11.937 8.676 8.670 11.931 11.931 8.664 8.671 11.940 11.937 8.675 8.672 11.946 11.944 8.679 8.671 11.938 11.942 8.669 8.669 11.931 11.930 8.665 8.672 11.937 11.943 8.667 8.670 11.926 11.932 8.656 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140555 +EvdW_8 = -0.247426 + +# Ionic positions in cartesian coordinates: +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.266140795309106 3.206056485217232 25.188317965465874 1 +ion Cr 0.807892414532906 1.144379275032312 29.084280638756734 1 +ion Cr 2.427051350287724 3.435060085840502 32.649788200462723 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.722873640521001 7.556652151975204 25.089130583828471 1 +ion Cr -0.732978733686130 5.495518793326878 28.983506673114221 1 +ion Cr 0.885309376232666 7.779265746570041 32.552270549149128 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.818042420618102 11.905371307624092 24.990460794085166 1 +ion Cr -2.271910975484972 9.842363782761225 28.884917987252386 1 +ion Cr -0.653623201537229 12.131317854989824 32.451278363110099 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.880669924119596 3.205168049601195 25.088719798491507 1 +ion Cr 5.425353829213695 1.143960826963269 28.982947533140290 1 +ion Cr 7.037187667702788 3.432265323422106 32.552585588714052 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.338804942020911 7.554447259896472 24.990784325406469 1 +ion Cr 3.883558078895526 5.497060723028278 28.883944629046756 1 +ion Cr 5.494910615252684 7.776540946813885 32.452007099514404 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.795563707992629 11.905609713804854 24.892198424610232 1 +ion Cr 2.342817076333343 9.842823601880792 28.785203180090424 1 +ion Cr 3.951533317522132 12.131947991699253 32.352367725328968 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.494815308231610 3.204930037244758 24.990916808482591 1 +ion Cr 10.036486923494365 1.145012065468968 28.885441778981082 1 +ion Cr 11.653246483496577 3.435058026900333 32.451160118849174 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.954177239927624 7.554127276544709 24.891778973720648 1 +ion Cr 8.495938389828961 5.494809611648746 28.784766048157838 1 +ion Cr 10.116033328232596 7.776055562010150 32.352776761260571 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.412327941837736 11.904206759685941 24.793932536503117 1 +ion Cr 6.954605040951085 9.843057004739777 28.687960995693455 1 +ion Cr 8.572266942445371 12.131766454128231 32.249423634491883 1 + +# Forces in Cartesian coordinates: +force Cr -0.000027696472709 -0.000038445414690 -0.000538849255731 0 +force Cr 0.000031098486715 0.000178089659308 0.000041476058070 1 +force Cr 0.000128226095867 0.000022739422157 -0.000072412860997 1 +force Cr 0.000019393069562 -0.000004738735026 -0.000001790914918 1 +force Cr -0.000149837597671 0.000498669831624 -0.000760238796702 0 +force Cr 0.000185766778073 -0.000165254540824 0.000041905823955 1 +force Cr -0.000049291432855 0.000034720003911 -0.000135909116496 1 +force Cr 0.000019350112933 -0.000035119394549 0.000053920214742 1 +force Cr 0.000024851448612 -0.000492966249710 -0.000729531955023 0 +force Cr 0.000175761009648 -0.000010624440077 0.000126153257912 1 +force Cr -0.000122423403314 -0.000024335625917 -0.000026675729283 1 +force Cr 0.000010641448519 0.000000077755984 0.000058758708199 1 +force Cr 0.000518884058727 0.000024919081771 -0.000805083699798 0 +force Cr -0.000099684774799 0.000081992833954 0.000111314587632 1 +force Cr -0.000045185584819 0.000024150706087 -0.000044705405496 1 +force Cr -0.000054126208114 0.000016335888439 -0.000002660935342 1 +force Cr 0.000427646913105 0.000607688788524 -0.000909431894759 0 +force Cr -0.000101809863968 0.000001827985220 0.000005696923347 1 +force Cr -0.000029614978121 -0.000227478743692 -0.000169443650251 1 +force Cr 0.000003287774731 -0.000019275955832 0.000121518858888 1 +force Cr 0.000318960068054 -0.000226318867505 -0.000898460808829 0 +force Cr 0.000006355910931 -0.000122141472583 0.000031290004155 1 +force Cr -0.000144458284509 0.000116924349905 -0.000165224434212 1 +force Cr -0.000016274777331 0.000019582550760 0.000162288032154 1 +force Cr -0.000472797569525 -0.000137357567122 -0.000684805621248 0 +force Cr -0.000033116197340 0.000127980004140 0.000049011246697 1 +force Cr -0.000061852303901 -0.000067638752499 -0.000114745340939 1 +force Cr -0.000011875237754 0.000019889017492 0.000101346194052 1 +force Cr -0.000320314621659 0.000225326296554 -0.000932935273064 0 +force Cr -0.000052389348667 -0.000127643805960 0.000100577535218 1 +force Cr 0.000070469528588 -0.000018299946353 -0.000086758484836 1 +force Cr 0.000009735864913 -0.000003819766896 0.000098446246122 1 +force Cr -0.000408018201826 -0.000575024620311 -0.000744197993415 0 +force Cr -0.000123465822777 -0.000052979460638 0.000068669335592 1 +force Cr 0.000067364871673 -0.000066150326789 -0.000129917022140 1 +force Cr 0.000028114658528 0.000012429394772 0.000221873285459 1 + +# Energy components: + A_diel = 0.0018330352357732 + Eewald = 58077.6752354394557187 + EH = 60736.5154499789350666 + Eloc = -122613.3547644357313402 + Enl = 340.0949350821236976 + EvdW = -0.3879809672383412 + Exc = -403.6060580547816699 + Exc_core = 27.5246245828557292 + KE = 704.5583011129831448 +------------------------------------- + Etot = -3130.9784242261657710 + TS = 0.0033102006446794 +------------------------------------- + F = -3130.9817344268103625 + +IonicMinimize: Iter: 8 F: -3130.981734426810362 grad_max: 2.275e-04 alpha: 1.000e+00 linmin: 4.571e-02 t[s]: 1057.79 +IonicMinimize: Converged (grad_max<3.889381e-04). + +#--- Lowdin population analysis --- +# oxidation-state Cr +0.270 +0.274 +0.274 +0.269 +0.270 +0.274 +0.274 +0.269 +0.270 +0.274 +0.274 +0.269 +0.270 +0.274 +0.274 +0.269 +0.270 +0.274 +0.274 +0.269 +0.270 +0.274 +0.274 +0.269 +0.270 +0.274 +0.274 +0.269 +0.270 +0.274 +0.274 +0.269 +0.270 +0.274 +0.274 +0.270 +# magnetic-moments Cr +0.000 -0.000 +0.000 -0.000 -0.000 +0.000 -0.000 +0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 +0.000 -0.000 + + +Dumping 'fillings' ... done +Dumping 'wfns' ... done +Dumping 'fluidState' ... done +Dumping 'ionpos' ... done +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'V_fluidTot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -2.813266 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: -0.169400 at state 10 ( [ +0.500000 +0.500000 +0.000000 ] spin 1 ) + mu : -0.169056 + LUMO: -0.168680 at state 21 ( [ +0.250000 +0.250000 +0.000000 ] spin -1 ) + eMax: -0.116011 at state 17 ( [ +0.000000 +0.250000 +0.000000 ] spin -1 ) + HOMO-LUMO gap: +0.000720 + Optical gap : +0.000972 at state 26 ( [ +0.500000 +0.500000 +0.000000 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'nbound' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Wed Feb 14 02:23:12 2024 (Duration: 0-0:17:44.17) +Done! + +PROFILER: augmentDensityGrid 0.012512 +/- 0.001899 s, 886 calls, 11.086013 s total +PROFILER: augmentDensityGridGrad 0.291387 +/- 0.028440 s, 457 calls, 133.164021 s total +PROFILER: augmentDensitySpherical 0.003283 +/- 0.000111 s, 7088 calls, 23.270897 s total +PROFILER: augmentDensitySphericalGrad 0.003348 +/- 0.000114 s, 4628 calls, 15.492791 s total +PROFILER: augmentOverlap 0.008212 +/- 0.001501 s, 15024 calls, 123.375316 s total +PROFILER: changeGrid 0.000027 +/- 0.000001 s, 16192 calls, 0.437534 s total +PROFILER: ColumnBundle::randomize 0.011244 +/- 0.000049 s, 8 calls, 0.089956 s total +PROFILER: diagouterI 0.017792 +/- 0.000890 s, 7112 calls, 126.533690 s total +PROFILER: EdensityAndVscloc 0.056451 +/- 0.022770 s, 887 calls, 50.071923 s total +PROFILER: EnlAndGrad 0.006239 +/- 0.000104 s, 7644 calls, 47.691005 s total +PROFILER: ExCorrCommunication 0.005787 +/- 0.008963 s, 5445 calls, 31.507814 s total +PROFILER: ExCorrFunctional 0.000150 +/- 0.000045 s, 921 calls, 0.137954 s total +PROFILER: ExCorrTotal 0.034822 +/- 0.014047 s, 921 calls, 32.071197 s total +PROFILER: Idag_DiagV_I 0.029589 +/- 0.011334 s, 4540 calls, 134.336205 s total +PROFILER: initWeights 0.100045 +/- 0.000000 s, 1 calls, 0.100045 s total +PROFILER: inv(matrix) 0.001425 +/- 0.000035 s, 6496 calls, 9.256067 s total +PROFILER: matrix::diagonalize 0.005489 +/- 0.000700 s, 11564 calls, 63.469176 s total +PROFILER: matrix::set 0.000010 +/- 0.000012 s, 448824 calls, 4.397873 s total +PROFILER: orthoMatrix(matrix) 0.001040 +/- 0.000236 s, 7428 calls, 7.722367 s total +PROFILER: RadialFunctionR::transform 0.006561 +/- 0.011090 s, 58 calls, 0.380537 s total +PROFILER: reduceKmesh 0.000004 +/- 0.000000 s, 1 calls, 0.000004 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.357735 +/- 0.003865 s, 23 calls, 8.227897 s total +PROFILER: WavefunctionDrag 0.351572 +/- 0.049855 s, 11 calls, 3.867294 s total +PROFILER: Y*M 0.002453 +/- 0.001016 s, 50032 calls, 122.716746 s total +PROFILER: Y1^Y2 0.003496 +/- 0.001201 s, 32504 calls, 113.620199 s total + +MEMUSAGE: ColumnBundle 6.675179 GB +MEMUSAGE: complexScalarFieldTilde 0.010468 GB +MEMUSAGE: IndexArrays 0.023946 GB +MEMUSAGE: matrix 0.175167 GB +MEMUSAGE: misc 0.012447 GB +MEMUSAGE: RealKernel 0.003845 GB +MEMUSAGE: ScalarField 0.389099 GB +MEMUSAGE: ScalarFieldTilde 0.276123 GB +MEMUSAGE: Total 7.076187 GB + +*************** JDFTx 1.7.0 (git hash 80df9f08) *************** + +Start date and time: Wed Feb 14 02:23:25 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid002133 (0-3) +Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.86 +Run totals: 4 processes, 128 threads, 4 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Slab 001 +coulomb-truncation-embed 4.61039 6.5246 26.938 +davidson-band-ratio 1.1 +dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 302 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.266141000000000 3.206056000000000 25.188317999999999 1 +ion Cr 0.807892000000000 1.144379000000000 29.084281000000004 1 +ion Cr 2.427051000000000 3.435060000000000 32.649788000000001 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.722874000000000 7.556652000000001 25.089131000000002 1 +ion Cr -0.732979000000000 5.495519000000001 28.983507000000003 1 +ion Cr 0.885309000000000 7.779266000000001 32.552271000000005 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.818042000000000 11.905371000000002 24.990461000000003 1 +ion Cr -2.271910999999999 9.842364000000000 28.884917999999999 1 +ion Cr -0.653623000000000 12.131318000000002 32.451278000000009 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.880670000000001 3.205168000000000 25.088719999999999 1 +ion Cr 5.425354000000000 1.143961000000000 28.982948000000004 1 +ion Cr 7.037188000000000 3.432265000000001 32.552586000000005 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.338805000000001 7.554447000000001 24.990784000000005 1 +ion Cr 3.883558000000000 5.497061000000001 28.883945000000004 1 +ion Cr 5.494911000000002 7.776541000000001 32.452007000000009 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.795564000000001 11.905610000000001 24.892198000000004 1 +ion Cr 2.342817000000000 9.842824000000000 28.785203000000006 1 +ion Cr 3.951533000000002 12.131948000000001 32.352367999999998 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.494814999999999 3.204930000000001 24.990917000000003 1 +ion Cr 10.036487000000001 1.145012000000000 28.885442000000005 1 +ion Cr 11.653246000000001 3.435058000000001 32.451160000000009 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.954177000000001 7.554127000000001 24.891779000000003 1 +ion Cr 8.495938000000001 5.494810000000001 28.784766000000008 1 +ion Cr 10.116033000000002 7.776056000000001 32.352777000000003 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.412328000000000 11.904207000000001 24.793933000000003 1 +ion Cr 6.954605000000000 9.843057000000002 28.687961000000005 1 +ion Cr 8.572267000000002 12.131766000000002 32.249424000000005 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.000388938 \ + maxThreshold yes \ + energyDiffThreshold 3.67493e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 4 4 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 13.850216000000000 -4.625257000000000 0.000000000000000 \ + 0.000000000000000 13.055094000000000 0.000000000000000 \ + -0.297459000000000 -0.297459000000000 54.648857000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 13.8502 -4.62526 0 ] +[ 0 13.0551 0 ] +[ -0.297459 -0.297459 54.6489 ] +unit cell volume = 9881.38 +G = +[ 0.453653 0.160723 -0 ] +[ -0 0.481282 0 ] +[ 0.00246927 0.0034945 0.114974 ] +Minimum fftbox size, Smin = [ 64 64 248 ] +Chosen fftbox size, S = [ 64 64 250 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 13.8502 -4.62526 0 ] +[ 0 13.0551 0 ] +[ -0.297459 -0.297459 54.6489 ] +unit cell volume = 9881.38 +G = +[ 0.453653 0.160723 -0 ] +[ -0 0.481282 0 ] +[ 0.00246927 0.0034945 0.114974 ] +Minimum fftbox size, Smin = [ 56 56 224 ] +Chosen fftbox size, S = [ 56 56 224 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.397384 + +Reading pseudopotential file '/global/u2/r/ravish/Project-BEAST/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/cr_pbe_v1.uspp': + Title: Cr. Created by USPP 7.3.6 on 15-6-15 + Reference state energy: -87.029289. 14 valence electrons in orbitals: + |300> occupation: 2 eigenvalue: -3.285614 + |310> occupation: 6 eigenvalue: -2.226709 + |400> occupation: 1.6 eigenvalue: -0.454946 + |320> occupation: 3.4 eigenvalue: -0.614185 + lMax: 2 lLocal: 3 QijEcut: 6 + 6 projectors sampled on a log grid with 595 points: + l: 0 eig: -3.285615 rCut: 1.55 + l: 0 eig: -0.454949 rCut: 1.55 + l: 1 eig: -2.226708 rCut: 1.55 + l: 1 eig: 0.500000 rCut: 1.55 + l: 2 eig: -0.614184 rCut: 1.7 + l: 2 eig: 0.500000 rCut: 1.7 + Partial core density with radius 0.75 + Transforming core density to a uniform radial grid of dG=0.02 with 1477 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1477 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1477 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.70 bohrs. + +Initialized 1 species with 36 total atoms. + +Folded 1 k-points by 4x4x1 to 16 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 504.000000 nBands: 302 nStates: 32 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 42218.312 , ideal nbasis = 42214.011 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 4 0 0 ] +[ 0 4 0 ] +[ 0 0 1 ] +Supercell lattice vectors: +[ 55.4009 -18.501 0 ] +[ 0 52.2204 0 ] +[ -1.18984 -1.18984 54.6489 ] + +---------- Setting up coulomb interaction ---------- +Fluid mode embedding: using embedded box, but periodic Coulomb kernel. +(Fluid response is responsible for (approximate) separation between periodic images.) +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 13.8502 -4.62526 0 ] +[ 0 13.0551 0 ] +[ -0.297459 -0.297459 109.298 ] +unit cell volume = 19762.8 +G = +[ 0.453653 0.160723 -0 ] +[ -0 0.481282 0 ] +[ 0.00123464 0.00174725 0.0574869 ] +Chosen fftbox size, S = [ 64 64 500 ] +Integer grid location selected as the embedding center: + Grid: [ 32 32 125 ] + Lattice: [ 0.499774 0.499774 0.49837 ] + Cartesian: [ 4.61039 6.5246 26.938 ] +Constructing Wigner-Seitz cell: 14 faces (6 quadrilaterals, 8 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.589835 bohrs. + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Cr: sqrtQ[a0]: 5.546 Rcov[a0]: 2.079 CN: [ 0.00 1.83 10.62 ] + +Initializing DFT-D2 calculator for fluid / solvation: + Cr: C6: 187.33 Eh-a0^6 R0: 2.952 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 5.935521 bohr. +Real space sum over 845 unit cells with max indices [ 6 6 2 ] +Reciprocal space sum over 7139 terms with max indices [ 5 5 29 ] + +Computing DFT-D3 correction: +# coordination-number Cr 8.667 11.934 11.919 8.671 8.670 11.941 11.937 8.676 8.670 11.931 11.931 8.664 8.671 11.940 11.937 8.675 8.672 11.946 11.944 8.679 8.671 11.938 11.942 8.669 8.669 11.931 11.930 8.665 8.672 11.937 11.943 8.667 8.670 11.926 11.932 8.656 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140555 +EvdW_8 = -0.247426 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Cr pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 6 ) + FillingsUpdate: mu: -0.865372176 nElectrons: 504.000000 magneticMoment: [ Abs: 0.38625 Tot: -0.04916 ] +LCAOMinimize: Iter: 0 F: -3116.2671025863678551 |grad|_K: 5.983e-03 alpha: 1.000e+00 +LCAOMinimize: Step increased F by 7.018248e+00, reducing alpha to 9.864611e-03. + FillingsUpdate: mu: -0.808368714 nElectrons: 504.000000 magneticMoment: [ Abs: 0.38373 Tot: -0.04004 ] +LCAOMinimize: Iter: 1 F: -3117.5399418894617156 |grad|_K: 4.422e-03 alpha: 9.865e-03 linmin: -2.942e-01 cgtest: 1.004e+00 t[s]: 27.83 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.959383e-02. + FillingsUpdate: mu: -0.522530879 nElectrons: 504.000000 magneticMoment: [ Abs: 0.38824 Tot: -0.05015 ] +LCAOMinimize: Iter: 2 F: -3119.1975401786626207 |grad|_K: 1.359e-03 alpha: 4.153e-02 linmin: 5.351e-02 cgtest: -2.808e-01 t[s]: 29.62 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 1.245821e-01. + FillingsUpdate: mu: -0.472978640 nElectrons: 504.000000 magneticMoment: [ Abs: 0.40287 Tot: -0.06701 ] +LCAOMinimize: Iter: 3 F: -3119.4947955711995746 |grad|_K: 1.538e-03 alpha: -2.919e-01 linmin: -1.246e-01 cgtest: 9.099e-01 t[s]: 30.97 + FillingsUpdate: mu: -0.421510423 nElectrons: 504.000000 magneticMoment: [ Abs: 0.39000 Tot: +0.05136 ] +LCAOMinimize: Iter: 4 F: -3120.0670966868469804 |grad|_K: 1.428e-03 alpha: 5.009e-02 linmin: -1.572e-01 cgtest: 5.312e-01 t[s]: 32.36 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 1.502840e-01. + FillingsUpdate: mu: -0.269667426 nElectrons: 504.000000 magneticMoment: [ Abs: 0.32210 Tot: +0.07740 ] +LCAOMinimize: Iter: 5 F: -3120.7125781285940320 |grad|_K: 1.313e-03 alpha: -9.797e-01 linmin: -1.799e-01 cgtest: 8.570e-01 t[s]: 33.74 + FillingsUpdate: mu: -0.163798665 nElectrons: 504.000000 magneticMoment: [ Abs: 0.26474 Tot: +0.09342 ] +LCAOMinimize: Iter: 6 F: -3121.0773377805435302 |grad|_K: 1.638e-03 alpha: 5.915e-02 linmin: -6.859e-02 cgtest: 4.421e-01 t[s]: 35.19 + FillingsUpdate: mu: -0.086350474 nElectrons: 504.000000 magneticMoment: [ Abs: 0.21183 Tot: +0.08741 ] +LCAOMinimize: Iter: 7 F: -3121.3740860579578111 |grad|_K: 2.148e-03 alpha: 3.628e-02 linmin: -2.646e-04 cgtest: -3.798e-01 t[s]: 36.61 + FillingsUpdate: mu: +0.003300759 nElectrons: 504.000000 magneticMoment: [ Abs: 0.09413 Tot: +0.02048 ] +LCAOMinimize: Iter: 8 F: -3121.9930479021131760 |grad|_K: 4.261e-03 alpha: 5.879e-02 linmin: -3.164e-03 cgtest: 8.151e-01 t[s]: 37.99 + FillingsUpdate: mu: +0.053113421 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08506 Tot: +0.02281 ] +LCAOMinimize: Iter: 9 F: -3122.3621022457173240 |grad|_K: 1.890e-03 alpha: 5.918e-03 linmin: -4.046e-02 cgtest: 9.667e-01 t[s]: 39.44 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.106368594 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08432 Tot: +0.02381 ] +LCAOMinimize: Iter: 10 F: -3122.4347919020497102 |grad|_K: 6.146e-04 alpha: 9.701e-03 linmin: -1.120e-02 cgtest: 4.136e-02 t[s]: 40.92 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.910189e-02. + FillingsUpdate: mu: +0.143307251 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08295 Tot: +0.02224 ] +LCAOMinimize: Iter: 11 F: -3122.4598992524138339 |grad|_K: 3.289e-04 alpha: 3.154e-02 linmin: 2.241e-03 cgtest: -4.984e-02 t[s]: 42.66 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.461756e-02. + FillingsUpdate: mu: +0.163709940 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07960 Tot: +0.02294 ] +LCAOMinimize: Iter: 12 F: -3122.5196236203933040 |grad|_K: 1.392e-03 alpha: 2.806e-01 linmin: 2.112e-03 cgtest: 7.354e-03 t[s]: 44.37 + FillingsUpdate: mu: +0.167655048 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07922 Tot: +0.02234 ] +LCAOMinimize: Iter: 13 F: -3122.5312538321895772 |grad|_K: 1.294e-03 alpha: 1.688e-03 linmin: -1.735e-02 cgtest: 9.948e-01 t[s]: 45.86 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.063384e-03. + FillingsUpdate: mu: +0.173574683 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07932 Tot: +0.02155 ] +LCAOMinimize: Iter: 14 F: -3122.5624104379089658 |grad|_K: 3.430e-04 alpha: 8.942e-03 linmin: 4.263e-03 cgtest: -2.188e-02 t[s]: 47.69 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.682706e-02. + FillingsUpdate: mu: +0.163397012 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07961 Tot: +0.02184 ] +LCAOMinimize: Iter: 15 F: -3122.5703826128396940 |grad|_K: 1.632e-04 alpha: 3.267e-02 linmin: 2.931e-03 cgtest: 1.777e-02 t[s]: 49.51 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.801769e-02. + FillingsUpdate: mu: +0.172970208 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07944 Tot: +0.02072 ] +LCAOMinimize: Iter: 16 F: -3122.5762992471245525 |grad|_K: 2.958e-04 alpha: 1.072e-01 linmin: 7.053e-04 cgtest: 2.042e-03 t[s]: 51.25 + FillingsUpdate: mu: +0.176889814 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07961 Tot: +0.01999 ] +LCAOMinimize: Iter: 17 F: -3122.5801301041260558 |grad|_K: 3.059e-04 alpha: 1.989e-02 linmin: -3.158e-03 cgtest: 8.490e-02 t[s]: 52.65 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.968229e-02. + FillingsUpdate: mu: +0.178169974 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08140 Tot: +0.02129 ] +LCAOMinimize: Iter: 18 F: -3122.5948723902656639 |grad|_K: 1.894e-04 alpha: 7.218e-02 linmin: 2.618e-03 cgtest: -4.692e-01 t[s]: 54.43 + FillingsUpdate: mu: +0.182453423 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08210 Tot: +0.02180 ] +LCAOMinimize: Iter: 19 F: -3122.5969014274610345 |grad|_K: 1.774e-04 alpha: 2.806e-02 linmin: -5.327e-04 cgtest: 1.148e-01 t[s]: 55.91 + FillingsUpdate: mu: +0.185584989 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08239 Tot: +0.02200 ] +LCAOMinimize: Iter: 20 F: -3122.5977960521599925 |grad|_K: 5.796e-05 alpha: 1.341e-02 linmin: -4.681e-04 cgtest: -8.182e-02 t[s]: 57.40 + FillingsUpdate: mu: +0.186088769 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08261 Tot: +0.02192 ] +LCAOMinimize: Iter: 21 F: -3122.5979564115687026 |grad|_K: 3.457e-05 alpha: 2.282e-02 linmin: 1.872e-04 cgtest: -2.330e-03 t[s]: 58.85 + FillingsUpdate: mu: +0.185809947 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08278 Tot: +0.02187 ] +LCAOMinimize: Iter: 22 F: -3122.5979994666377024 |grad|_K: 2.560e-05 alpha: 1.729e-02 linmin: 7.194e-06 cgtest: 3.714e-03 t[s]: 60.33 + FillingsUpdate: mu: +0.184965640 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08319 Tot: +0.02170 ] +LCAOMinimize: Iter: 23 F: -3122.5980443064358951 |grad|_K: 2.532e-05 alpha: 3.282e-02 linmin: 1.862e-05 cgtest: -1.003e-03 t[s]: 61.76 + FillingsUpdate: mu: +0.183852249 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08407 Tot: +0.02133 ] +LCAOMinimize: Iter: 24 F: -3122.5981089406523097 |grad|_K: 4.052e-05 alpha: 4.836e-02 linmin: -1.130e-05 cgtest: 9.938e-04 t[s]: 63.15 + FillingsUpdate: mu: +0.182662235 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08565 Tot: +0.02062 ] +LCAOMinimize: Iter: 25 F: -3122.5982057079008882 |grad|_K: 3.529e-05 alpha: 2.830e-02 linmin: 2.104e-05 cgtest: -8.221e-04 t[s]: 64.60 + FillingsUpdate: mu: +0.181759094 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08725 Tot: +0.01998 ] +LCAOMinimize: Iter: 26 F: -3122.5982889825913844 |grad|_K: 2.762e-05 alpha: 3.207e-02 linmin: -8.258e-05 cgtest: -5.077e-04 t[s]: 66.07 + FillingsUpdate: mu: +0.181335422 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08783 Tot: +0.01977 ] +LCAOMinimize: Iter: 27 F: -3122.5983136667618965 |grad|_K: 1.524e-05 alpha: 1.550e-02 linmin: 2.248e-05 cgtest: -3.021e-03 t[s]: 67.53 + FillingsUpdate: mu: +0.180974182 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08815 Tot: +0.01968 ] +LCAOMinimize: Iter: 28 F: -3122.5983231731147498 |grad|_K: 6.888e-06 alpha: 1.962e-02 linmin: -9.779e-06 cgtest: 2.132e-03 t[s]: 68.96 + FillingsUpdate: mu: +0.180881970 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08831 Tot: +0.01964 ] +LCAOMinimize: Iter: 29 F: -3122.5983251824654872 |grad|_K: 5.701e-06 alpha: 2.031e-02 linmin: 1.524e-05 cgtest: -2.178e-04 t[s]: 70.38 + FillingsUpdate: mu: +0.180853036 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08855 Tot: +0.01957 ] +LCAOMinimize: Iter: 30 F: -3122.5983267690512548 |grad|_K: 4.295e-06 alpha: 2.341e-02 linmin: -1.031e-05 cgtest: 2.546e-04 t[s]: 71.77 +LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + +Correction to mu due to finite nuclear width = -0.0253036 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 72.16 + + +Computing DFT-D3 correction: +# coordination-number Cr 8.667 11.934 11.919 8.671 8.670 11.941 11.937 8.676 8.670 11.931 11.931 8.664 8.671 11.940 11.937 8.675 8.672 11.946 11.944 8.679 8.671 11.938 11.942 8.669 8.669 11.931 11.930 8.665 8.672 11.937 11.943 8.667 8.670 11.926 11.932 8.656 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140555 +EvdW_8 = -0.247426 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: +0.180853110 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08855 Tot: +0.01957 ] +ElecMinimize: Iter: 0 F: -3122.598326769020787 |grad|_K: 2.314e-04 alpha: 1.000e+00 + FillingsUpdate: mu: -0.006452196 nElectrons: 504.000000 magneticMoment: [ Abs: 0.08965 Tot: +0.01926 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -3126.349631177932679 |grad|_K: 1.260e-04 alpha: 1.962e-01 linmin: 6.050e-04 t[s]: 75.97 + FillingsUpdate: mu: +0.175212245 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07005 Tot: +0.00739 ] + SubspaceRotationAdjust: set factor to 0.549 +ElecMinimize: Iter: 2 F: -3128.909363045546343 |grad|_K: 2.709e-04 alpha: 4.591e-01 linmin: 5.324e-05 t[s]: 78.06 +ElecMinimize: Step increased F by 3.658909e-01, reducing alpha to 1.910756e-03. + FillingsUpdate: mu: +0.093927290 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07032 Tot: +0.00753 ] + SubspaceRotationAdjust: set factor to 0.427 +ElecMinimize: Iter: 3 F: -3129.086973277188008 |grad|_K: 1.164e-04 alpha: 1.911e-03 linmin: -9.350e-04 t[s]: 81.56 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.732267e-03. + FillingsUpdate: mu: +0.060591508 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07049 Tot: +0.00834 ] + SubspaceRotationAdjust: set factor to 0.292 +ElecMinimize: Iter: 4 F: -3129.187282620160659 |grad|_K: 8.514e-05 alpha: 1.214e-02 linmin: 6.804e-05 t[s]: 84.17 + FillingsUpdate: mu: +0.042461317 nElectrons: 504.000000 magneticMoment: [ Abs: 0.07049 Tot: +0.00946 ] + SubspaceRotationAdjust: set factor to 0.197 +ElecMinimize: Iter: 5 F: -3129.284944129850373 |grad|_K: 1.257e-04 alpha: 3.449e-02 linmin: 1.631e-05 t[s]: 86.24 + FillingsUpdate: mu: -0.109745373 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06968 Tot: +0.01009 ] + SubspaceRotationAdjust: set factor to 0.168 +ElecMinimize: Iter: 6 F: -3129.486804369652873 |grad|_K: 1.107e-04 alpha: 3.162e-02 linmin: -1.909e-05 t[s]: 88.33 + FillingsUpdate: mu: -0.086856314 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06875 Tot: +0.00989 ] + SubspaceRotationAdjust: set factor to 0.207 +ElecMinimize: Iter: 7 F: -3129.634921642705649 |grad|_K: 9.425e-05 alpha: 2.912e-02 linmin: -3.418e-06 t[s]: 90.46 + FillingsUpdate: mu: -0.115378942 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06791 Tot: +0.00911 ] + SubspaceRotationAdjust: set factor to 0.152 +ElecMinimize: Iter: 8 F: -3129.821101820708009 |grad|_K: 1.298e-04 alpha: 5.079e-02 linmin: -9.975e-06 t[s]: 92.55 + FillingsUpdate: mu: -0.020001207 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06789 Tot: +0.00886 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 9 F: -3130.088339971375717 |grad|_K: 1.038e-04 alpha: 3.843e-02 linmin: -2.391e-08 t[s]: 94.64 + FillingsUpdate: mu: -0.028445613 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06812 Tot: +0.00958 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 10 F: -3130.221181310813336 |grad|_K: 6.991e-05 alpha: 3.001e-02 linmin: 2.182e-06 t[s]: 96.73 + FillingsUpdate: mu: +0.008669526 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06776 Tot: +0.01004 ] + SubspaceRotationAdjust: set factor to 0.159 +ElecMinimize: Iter: 11 F: -3130.306433686004766 |grad|_K: 7.620e-05 alpha: 4.271e-02 linmin: -9.506e-08 t[s]: 98.81 + FillingsUpdate: mu: +0.028748538 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06677 Tot: +0.00982 ] + SubspaceRotationAdjust: set factor to 0.122 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.122371 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 12 F: -3130.435500226433760 |grad|_K: 7.056e-05 alpha: 5.426e-02 + FillingsUpdate: mu: -0.007721676 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06650 Tot: +0.00904 ] + SubspaceRotationAdjust: set factor to 0.0689 +ElecMinimize: Iter: 13 F: -3130.555738406706496 |grad|_K: 3.366e-05 alpha: 5.901e-02 linmin: 3.512e-04 t[s]: 104.14 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.770154e-01. + FillingsUpdate: mu: -0.033569412 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06529 Tot: +0.00869 ] + SubspaceRotationAdjust: set factor to 0.0656 +ElecMinimize: Iter: 14 F: -3130.663400608102620 |grad|_K: 2.559e-05 alpha: 2.327e-01 linmin: -2.204e-04 t[s]: 106.75 + FillingsUpdate: mu: -0.018015192 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06484 Tot: +0.00863 ] + SubspaceRotationAdjust: set factor to 0.0703 +ElecMinimize: Iter: 15 F: -3130.730141305993584 |grad|_K: 1.755e-05 alpha: 2.484e-01 linmin: 9.313e-05 t[s]: 108.82 + FillingsUpdate: mu: -0.010009661 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06373 Tot: +0.00903 ] + SubspaceRotationAdjust: set factor to 0.0672 +ElecMinimize: Iter: 16 F: -3130.778114682007072 |grad|_K: 1.983e-05 alpha: 3.797e-01 linmin: -4.660e-04 t[s]: 110.91 + FillingsUpdate: mu: -0.017975645 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06249 Tot: +0.01023 ] + SubspaceRotationAdjust: set factor to 0.053 +ElecMinimize: Iter: 17 F: -3130.811603325159012 |grad|_K: 1.796e-05 alpha: 2.096e-01 linmin: 3.623e-04 t[s]: 113.00 + FillingsUpdate: mu: -0.031733366 nElectrons: 504.000000 magneticMoment: [ Abs: 0.06124 Tot: +0.01174 ] + SubspaceRotationAdjust: set factor to 0.0502 +ElecMinimize: Iter: 18 F: -3130.842298429372931 |grad|_K: 1.416e-05 alpha: 2.337e-01 linmin: -2.046e-04 t[s]: 115.13 + FillingsUpdate: mu: -0.042018104 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05978 Tot: +0.01252 ] + SubspaceRotationAdjust: set factor to 0.054 +ElecMinimize: Iter: 19 F: -3130.870299166224868 |grad|_K: 1.428e-05 alpha: 3.413e-01 linmin: 7.900e-04 t[s]: 117.22 + FillingsUpdate: mu: -0.047149691 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05784 Tot: +0.01033 ] + SubspaceRotationAdjust: set factor to 0.0539 +ElecMinimize: Iter: 20 F: -3130.895526890809833 |grad|_K: 1.333e-05 alpha: 3.073e-01 linmin: 1.042e-04 t[s]: 119.30 + FillingsUpdate: mu: -0.049551255 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05664 Tot: +0.00904 ] + SubspaceRotationAdjust: set factor to 0.052 +ElecMinimize: Iter: 21 F: -3130.911765704244317 |grad|_K: 9.461e-06 alpha: 2.231e-01 linmin: 1.359e-04 t[s]: 121.34 + FillingsUpdate: mu: -0.053300838 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05568 Tot: +0.00847 ] + SubspaceRotationAdjust: set factor to 0.0556 +ElecMinimize: Iter: 22 F: -3130.922032687308729 |grad|_K: 8.662e-06 alpha: 2.814e-01 linmin: 1.296e-04 t[s]: 123.43 + FillingsUpdate: mu: -0.054819675 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05466 Tot: +0.00778 ] + SubspaceRotationAdjust: set factor to 0.0599 +ElecMinimize: Iter: 23 F: -3130.931126988373308 |grad|_K: 8.725e-06 alpha: 2.976e-01 linmin: -2.382e-05 t[s]: 125.53 + FillingsUpdate: mu: -0.051587436 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05322 Tot: +0.00658 ] + SubspaceRotationAdjust: set factor to 0.061 +ElecMinimize: Iter: 24 F: -3130.941404085633621 |grad|_K: 8.312e-06 alpha: 3.291e-01 linmin: 8.850e-06 t[s]: 127.60 + FillingsUpdate: mu: -0.048639303 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05184 Tot: +0.00558 ] + SubspaceRotationAdjust: set factor to 0.0597 +ElecMinimize: Iter: 25 F: -3130.948281813624817 |grad|_K: 7.163e-06 alpha: 2.432e-01 linmin: 1.510e-05 t[s]: 129.68 + FillingsUpdate: mu: -0.048385990 nElectrons: 504.000000 magneticMoment: [ Abs: 0.05026 Tot: +0.00486 ] + SubspaceRotationAdjust: set factor to 0.0632 +ElecMinimize: Iter: 26 F: -3130.954708200218647 |grad|_K: 6.281e-06 alpha: 3.059e-01 linmin: -4.603e-05 t[s]: 131.77 + FillingsUpdate: mu: -0.049985319 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04928 Tot: +0.00496 ] + SubspaceRotationAdjust: set factor to 0.0666 +ElecMinimize: Iter: 27 F: -3130.958560014293653 |grad|_K: 5.290e-06 alpha: 2.384e-01 linmin: -3.015e-05 t[s]: 133.86 + FillingsUpdate: mu: -0.052097004 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04835 Tot: +0.00650 ] + SubspaceRotationAdjust: set factor to 0.0653 +ElecMinimize: Iter: 28 F: -3130.962733357891921 |grad|_K: 5.790e-06 alpha: 3.585e-01 linmin: -1.821e-04 t[s]: 135.95 + FillingsUpdate: mu: -0.050852164 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04768 Tot: +0.00836 ] + SubspaceRotationAdjust: set factor to 0.062 +ElecMinimize: Iter: 29 F: -3130.966388834813642 |grad|_K: 4.783e-06 alpha: 2.557e-01 linmin: 7.311e-07 t[s]: 138.07 + FillingsUpdate: mu: -0.048901429 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04640 Tot: +0.00739 ] + SubspaceRotationAdjust: set factor to 0.064 +ElecMinimize: Iter: 30 F: -3130.969302215936295 |grad|_K: 5.007e-06 alpha: 3.149e-01 linmin: 2.020e-04 t[s]: 140.15 + FillingsUpdate: mu: -0.049690520 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04494 Tot: +0.00573 ] + SubspaceRotationAdjust: set factor to 0.0679 +ElecMinimize: Iter: 31 F: -3130.972132927551229 |grad|_K: 4.003e-06 alpha: 2.892e-01 linmin: -7.409e-05 t[s]: 142.24 + FillingsUpdate: mu: -0.051181669 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04437 Tot: +0.00625 ] + SubspaceRotationAdjust: set factor to 0.065 +ElecMinimize: Iter: 32 F: 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] + SubspaceRotationAdjust: set factor to 0.0621 +ElecMinimize: Iter: 36 F: -3130.979464411690969 |grad|_K: 2.625e-06 alpha: 2.366e-01 linmin: 7.437e-06 t[s]: 152.70 + FillingsUpdate: mu: -0.053629452 nElectrons: 504.000000 magneticMoment: [ Abs: 0.04032 Tot: +0.00682 ] + SubspaceRotationAdjust: set factor to 0.0588 +ElecMinimize: Iter: 37 F: -3130.980206109161827 |grad|_K: 2.333e-06 alpha: 2.632e-01 linmin: -1.789e-05 t[s]: 154.79 + FillingsUpdate: mu: -0.052868571 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03955 Tot: +0.00611 ] + SubspaceRotationAdjust: set factor to 0.0596 +ElecMinimize: Iter: 38 F: -3130.980794402340962 |grad|_K: 1.977e-06 alpha: 2.631e-01 linmin: -1.049e-05 t[s]: 156.92 + FillingsUpdate: mu: -0.051764029 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03894 Tot: +0.00566 ] + SubspaceRotationAdjust: set factor to 0.0597 +ElecMinimize: Iter: 39 F: -3130.981254186217484 |grad|_K: 1.778e-06 alpha: 2.867e-01 linmin: -4.557e-06 t[s]: 158.96 + FillingsUpdate: mu: -0.051228033 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03845 Tot: +0.00537 ] + SubspaceRotationAdjust: set factor to 0.0569 +ElecMinimize: Iter: 40 F: -3130.981585283547247 |grad|_K: 1.507e-06 alpha: 2.555e-01 linmin: -2.496e-07 t[s]: 161.05 + FillingsUpdate: mu: -0.051592756 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03803 Tot: +0.00515 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 41 F: -3130.981830453421026 |grad|_K: 1.318e-06 alpha: 2.635e-01 linmin: -1.212e-06 t[s]: 163.13 + FillingsUpdate: mu: -0.051894270 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03761 Tot: +0.00494 ] + SubspaceRotationAdjust: set factor to 0.057 +ElecMinimize: Iter: 42 F: -3130.982033471718296 |grad|_K: 1.164e-06 alpha: 2.852e-01 linmin: -5.862e-06 t[s]: 165.24 + FillingsUpdate: mu: -0.051405663 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03726 Tot: +0.00475 ] + SubspaceRotationAdjust: set factor to 0.0569 +ElecMinimize: Iter: 43 F: -3130.982182142613510 |grad|_K: 1.001e-06 alpha: 2.678e-01 linmin: -7.866e-06 t[s]: 167.30 + FillingsUpdate: mu: -0.051083988 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03691 Tot: +0.00454 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 44 F: -3130.982296589752877 |grad|_K: 9.358e-07 alpha: 2.788e-01 linmin: -2.346e-05 t[s]: 169.40 + FillingsUpdate: mu: -0.051485651 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03652 Tot: +0.00422 ] + SubspaceRotationAdjust: set factor to 0.0568 +ElecMinimize: Iter: 45 F: -3130.982403334357514 |grad|_K: 8.469e-07 alpha: 2.966e-01 linmin: -8.913e-05 t[s]: 171.45 + FillingsUpdate: mu: -0.051934447 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03610 Tot: +0.00371 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 46 F: -3130.982496798158536 |grad|_K: 8.521e-07 alpha: 3.146e-01 linmin: -1.937e-04 t[s]: 173.53 + FillingsUpdate: mu: -0.052107408 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03539 Tot: +0.00198 ] + SubspaceRotationAdjust: set factor to 0.0635 +ElecMinimize: Iter: 47 F: -3130.982653087371091 |grad|_K: 1.266e-06 alpha: 4.896e-01 linmin: -7.577e-04 t[s]: 175.66 + FillingsUpdate: mu: -0.052947193 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03467 Tot: +0.00092 ] + SubspaceRotationAdjust: set factor to 0.0665 +ElecMinimize: Iter: 48 F: -3130.982899154385905 |grad|_K: 1.186e-06 alpha: 2.214e-01 linmin: -2.039e-03 t[s]: 177.74 + FillingsUpdate: mu: -0.053593217 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03404 Tot: +0.00190 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 49 F: -3130.983014525835642 |grad|_K: 1.156e-06 alpha: 1.543e-01 linmin: 1.462e-04 t[s]: 179.80 + FillingsUpdate: mu: -0.053836565 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03357 Tot: +0.00259 ] + SubspaceRotationAdjust: set factor to 0.0723 +ElecMinimize: Iter: 50 F: -3130.983077139233501 |grad|_K: 9.908e-07 alpha: 1.194e-01 linmin: -1.250e-04 t[s]: 181.91 + FillingsUpdate: mu: -0.053777331 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03319 Tot: +0.00285 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 51 F: -3130.983130095523393 |grad|_K: 8.748e-07 alpha: 1.295e-01 linmin: -2.145e-04 t[s]: 184.00 + FillingsUpdate: mu: -0.053460991 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03276 Tot: +0.00289 ] + SubspaceRotationAdjust: set factor to 0.076 +ElecMinimize: Iter: 52 F: -3130.983183781041589 |grad|_K: 8.557e-07 alpha: 1.669e-01 linmin: -1.079e-04 t[s]: 186.05 + FillingsUpdate: mu: -0.053004284 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03234 Tot: +0.00281 ] + SubspaceRotationAdjust: set factor to 0.0772 +ElecMinimize: Iter: 53 F: -3130.983232495639186 |grad|_K: 7.726e-07 alpha: 1.603e-01 linmin: -2.351e-05 t[s]: 188.11 + FillingsUpdate: mu: -0.052629019 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03197 Tot: +0.00271 ] + SubspaceRotationAdjust: set factor to 0.0791 +ElecMinimize: Iter: 54 F: -3130.983269649755130 |grad|_K: 6.993e-07 alpha: 1.516e-01 linmin: -2.104e-06 t[s]: 190.20 + FillingsUpdate: mu: -0.052364460 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03157 Tot: +0.00258 ] + SubspaceRotationAdjust: set factor to 0.0807 +ElecMinimize: Iter: 55 F: -3130.983305819336238 |grad|_K: 7.197e-07 alpha: 1.806e-01 linmin: 3.678e-06 t[s]: 192.27 + FillingsUpdate: mu: -0.052253818 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03115 Tot: +0.00244 ] + SubspaceRotationAdjust: set factor to 0.0815 +ElecMinimize: Iter: 56 F: -3130.983339586346574 |grad|_K: 6.761e-07 alpha: 1.592e-01 linmin: 1.810e-06 t[s]: 194.34 + FillingsUpdate: mu: -0.052217496 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03068 Tot: +0.00228 ] + SubspaceRotationAdjust: set factor to 0.0835 +ElecMinimize: Iter: 57 F: -3130.983373758321704 |grad|_K: 7.040e-07 alpha: 1.826e-01 linmin: 9.053e-06 t[s]: 196.41 + FillingsUpdate: mu: -0.052122479 nElectrons: 504.000000 magneticMoment: [ Abs: 0.03021 Tot: +0.00212 ] + SubspaceRotationAdjust: set factor to 0.0835 +ElecMinimize: Iter: 58 F: -3130.983405647029485 |grad|_K: 6.565e-07 alpha: 1.572e-01 linmin: 1.550e-05 t[s]: 198.52 + FillingsUpdate: mu: -0.051918165 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02972 Tot: +0.00196 ] + SubspaceRotationAdjust: set factor to 0.0869 +ElecMinimize: Iter: 59 F: -3130.983435610306515 |grad|_K: 6.288e-07 alpha: 1.700e-01 linmin: 3.889e-05 t[s]: 200.57 + FillingsUpdate: mu: -0.051755932 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02931 Tot: +0.00183 ] + SubspaceRotationAdjust: set factor to 0.0858 +ElecMinimize: Iter: 60 F: -3130.983458493567014 |grad|_K: 5.554e-07 alpha: 1.416e-01 linmin: 1.663e-05 t[s]: 202.66 + FillingsUpdate: mu: -0.051721043 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02888 Tot: +0.00170 ] + SubspaceRotationAdjust: set factor to 0.0918 +ElecMinimize: Iter: 61 F: -3130.983480087404587 |grad|_K: 5.476e-07 alpha: 1.712e-01 linmin: 2.499e-05 t[s]: 204.71 + FillingsUpdate: mu: -0.051835606 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02849 Tot: +0.00159 ] + SubspaceRotationAdjust: set factor to 0.091 +ElecMinimize: Iter: 62 F: -3130.983498003319710 |grad|_K: 5.026e-07 alpha: 1.462e-01 linmin: 1.026e-05 t[s]: 206.79 + FillingsUpdate: mu: -0.052056999 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02807 Tot: +0.00147 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 63 F: -3130.983515169699785 |grad|_K: 4.798e-07 alpha: 1.662e-01 linmin: 9.187e-06 t[s]: 208.89 + FillingsUpdate: mu: -0.052237329 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02770 Tot: +0.00137 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 64 F: -3130.983529084030124 |grad|_K: 4.558e-07 alpha: 1.478e-01 linmin: 4.808e-06 t[s]: 210.94 + FillingsUpdate: mu: -0.052345029 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02728 Tot: +0.00126 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 65 F: -3130.983543013132021 |grad|_K: 4.251e-07 alpha: 1.639e-01 linmin: 5.221e-06 t[s]: 213.01 + FillingsUpdate: mu: -0.052359848 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02689 Tot: +0.00116 ] + SubspaceRotationAdjust: set factor to 0.116 +ElecMinimize: Iter: 66 F: -3130.983554589433879 |grad|_K: 4.390e-07 alpha: 1.566e-01 linmin: 5.173e-06 t[s]: 215.18 + FillingsUpdate: mu: -0.052351545 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02641 Tot: +0.00105 ] + SubspaceRotationAdjust: set factor to 0.124 +ElecMinimize: Iter: 67 F: -3130.983567709907675 |grad|_K: 4.421e-07 alpha: 1.664e-01 linmin: 4.157e-06 t[s]: 217.26 + FillingsUpdate: mu: -0.052405156 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02584 Tot: +0.00092 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 68 F: -3130.983582021417078 |grad|_K: 4.640e-07 alpha: 1.790e-01 linmin: 3.101e-06 t[s]: 219.38 + FillingsUpdate: mu: -0.052507744 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02534 Tot: +0.00081 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 69 F: -3130.983593570861103 |grad|_K: 4.153e-07 alpha: 1.312e-01 linmin: 4.231e-06 t[s]: 221.47 + FillingsUpdate: mu: -0.052621634 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02480 Tot: +0.00070 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 70 F: -3130.983605215937132 |grad|_K: 3.896e-07 alpha: 1.650e-01 linmin: -2.485e-06 t[s]: 223.55 + FillingsUpdate: mu: -0.052628576 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02435 Tot: +0.00061 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 71 F: -3130.983614259179831 |grad|_K: 3.705e-07 alpha: 1.454e-01 linmin: 7.595e-07 t[s]: 225.63 + FillingsUpdate: mu: -0.052560173 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02396 Tot: +0.00054 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 72 F: -3130.983621393523208 |grad|_K: 3.162e-07 alpha: 1.269e-01 linmin: 1.937e-06 t[s]: 227.75 + FillingsUpdate: mu: -0.052466969 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02352 Tot: +0.00046 ] + SubspaceRotationAdjust: set factor to 0.154 +ElecMinimize: Iter: 73 F: -3130.983628748161664 |grad|_K: 3.241e-07 alpha: 1.797e-01 linmin: -1.596e-06 t[s]: 229.83 + FillingsUpdate: mu: -0.052446151 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02307 Tot: +0.00039 ] + SubspaceRotationAdjust: set factor to 0.149 +ElecMinimize: Iter: 74 F: -3130.983635518631218 |grad|_K: 3.410e-07 alpha: 1.573e-01 linmin: 3.223e-06 t[s]: 231.90 + FillingsUpdate: mu: -0.052471054 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02263 Tot: +0.00032 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 75 F: -3130.983641810114932 |grad|_K: 2.983e-07 alpha: 1.321e-01 linmin: 7.753e-06 t[s]: 233.96 + FillingsUpdate: mu: -0.052472806 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02218 Tot: +0.00025 ] + SubspaceRotationAdjust: set factor to 0.154 +ElecMinimize: Iter: 76 F: -3130.983647726945492 |grad|_K: 2.735e-07 alpha: 1.627e-01 linmin: 2.922e-05 t[s]: 236.04 + FillingsUpdate: mu: -0.052409560 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02181 Tot: +0.00019 ] + SubspaceRotationAdjust: set factor to 0.149 +ElecMinimize: Iter: 77 F: -3130.983652187514053 |grad|_K: 2.671e-07 alpha: 1.461e-01 linmin: 2.035e-05 t[s]: 238.15 + FillingsUpdate: mu: -0.052327917 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02147 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 78 F: -3130.983655847906903 |grad|_K: 2.314e-07 alpha: 1.255e-01 linmin: 2.042e-05 t[s]: 240.29 + FillingsUpdate: mu: -0.052269712 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02113 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.154 +ElecMinimize: Iter: 79 F: -3130.983659261139564 |grad|_K: 2.136e-07 alpha: 1.560e-01 linmin: 4.520e-05 t[s]: 242.40 + FillingsUpdate: mu: -0.052265826 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02083 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 80 F: -3130.983662022375029 |grad|_K: 2.128e-07 alpha: 1.482e-01 linmin: 1.803e-05 t[s]: 244.48 + FillingsUpdate: mu: -0.052293343 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02054 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 81 F: -3130.983664397453140 |grad|_K: 1.916e-07 alpha: 1.283e-01 linmin: 8.872e-06 t[s]: 246.57 + FillingsUpdate: mu: -0.052340498 nElectrons: 504.000000 magneticMoment: [ Abs: 0.02021 Tot: -0.00004 ] + SubspaceRotationAdjust: set factor to 0.165 +ElecMinimize: Iter: 82 F: -3130.983666810104296 |grad|_K: 1.843e-07 alpha: 1.606e-01 linmin: 8.601e-06 t[s]: 248.62 + FillingsUpdate: mu: -0.052386849 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01989 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 83 F: -3130.983668955908797 |grad|_K: 1.893e-07 alpha: 1.544e-01 linmin: 4.631e-09 t[s]: 250.71 + FillingsUpdate: mu: -0.052422258 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01958 Tot: -0.00011 ] + SubspaceRotationAdjust: set factor to 0.168 +ElecMinimize: Iter: 84 F: -3130.983670822455679 |grad|_K: 1.781e-07 alpha: 1.272e-01 linmin: 5.213e-07 t[s]: 252.74 + FillingsUpdate: mu: -0.052447464 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01923 Tot: -0.00015 ] + SubspaceRotationAdjust: set factor to 0.187 +ElecMinimize: Iter: 85 F: -3130.983672798878160 |grad|_K: 1.660e-07 alpha: 1.521e-01 linmin: -4.695e-07 t[s]: 254.89 + FillingsUpdate: mu: -0.052463422 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01887 Tot: -0.00018 ] + SubspaceRotationAdjust: set factor to 0.207 +ElecMinimize: Iter: 86 F: -3130.983674623927982 |grad|_K: 1.662e-07 alpha: 1.617e-01 linmin: -6.369e-07 t[s]: 256.96 + FillingsUpdate: mu: -0.052486037 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01855 Tot: -0.00020 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 87 F: -3130.983676098933302 |grad|_K: 1.728e-07 alpha: 1.304e-01 linmin: 1.662e-07 t[s]: 259.05 + FillingsUpdate: mu: -0.052519752 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01822 Tot: -0.00021 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 88 F: -3130.983677552047993 |grad|_K: 1.621e-07 alpha: 1.188e-01 linmin: -1.830e-06 t[s]: 261.13 + FillingsUpdate: mu: -0.052551738 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01780 Tot: -0.00023 ] + SubspaceRotationAdjust: set factor to 0.224 +ElecMinimize: Iter: 89 F: -3130.983679205161025 |grad|_K: 1.556e-07 alpha: 1.535e-01 linmin: -2.051e-06 t[s]: 263.21 + FillingsUpdate: mu: -0.052538412 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01737 Tot: -0.00024 ] + SubspaceRotationAdjust: set factor to 0.246 +ElecMinimize: Iter: 90 F: -3130.983680803442894 |grad|_K: 1.499e-07 alpha: 1.611e-01 linmin: -3.319e-06 t[s]: 265.30 + FillingsUpdate: mu: -0.052485771 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01699 Tot: -0.00025 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 91 F: -3130.983682113086616 |grad|_K: 1.581e-07 alpha: 1.422e-01 linmin: -2.580e-06 t[s]: 267.39 + FillingsUpdate: mu: -0.052436821 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01668 Tot: -0.00025 ] + SubspaceRotationAdjust: set factor to 0.215 +ElecMinimize: Iter: 92 F: -3130.983683126764390 |grad|_K: 1.571e-07 alpha: 9.902e-02 linmin: -4.518e-07 t[s]: 269.48 + FillingsUpdate: mu: -0.052390681 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01633 Tot: -0.00025 ] + SubspaceRotationAdjust: set factor to 0.207 +ElecMinimize: Iter: 93 F: -3130.983684225174329 |grad|_K: 1.312e-07 alpha: 1.086e-01 linmin: -5.176e-06 t[s]: 271.56 + FillingsUpdate: mu: -0.052358256 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01597 Tot: -0.00025 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 94 F: -3130.983685275913103 |grad|_K: 1.170e-07 alpha: 1.487e-01 linmin: -9.358e-06 t[s]: 273.64 + FillingsUpdate: mu: -0.052332427 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01565 Tot: -0.00025 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 95 F: -3130.983686144638796 |grad|_K: 1.145e-07 alpha: 1.546e-01 linmin: -6.170e-06 t[s]: 275.74 + FillingsUpdate: mu: -0.052313453 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01539 Tot: -0.00025 ] + SubspaceRotationAdjust: set factor to 0.209 +ElecMinimize: Iter: 96 F: -3130.983686806428523 |grad|_K: 1.230e-07 alpha: 1.232e-01 linmin: -2.623e-06 t[s]: 277.82 + FillingsUpdate: mu: -0.052298558 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01512 Tot: -0.00024 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 97 F: -3130.983687445160285 |grad|_K: 1.072e-07 alpha: 1.031e-01 linmin: -3.700e-06 t[s]: 279.92 + FillingsUpdate: mu: -0.052288853 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01482 Tot: -0.00024 ] + SubspaceRotationAdjust: set factor to 0.196 +ElecMinimize: Iter: 98 F: -3130.983688109631657 |grad|_K: 9.240e-08 alpha: 1.412e-01 linmin: -1.184e-05 t[s]: 281.99 + FillingsUpdate: mu: -0.052284395 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01455 Tot: -0.00023 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 99 F: -3130.983688680138130 |grad|_K: 9.342e-08 alpha: 1.631e-01 linmin: 2.557e-06 t[s]: 284.06 + FillingsUpdate: mu: -0.052285607 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01431 Tot: -0.00022 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 100 F: -3130.983689129885079 |grad|_K: 9.586e-08 alpha: 1.259e-01 linmin: -1.024e-06 t[s]: 286.15 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.902e-04 +Vacuum energy after initial minimize, F = -3130.983689129885079 + + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780564 of unit cell: Completed after 24 iterations at t[s]: 305.66 + FillingsUpdate: mu: -0.172268279 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01362 Tot: -0.00016 ] +ElecMinimize: Iter: 0 F: -3130.981393386565742 |grad|_K: 2.468e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780946 of unit cell: Completed after 20 iterations at t[s]: 307.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780593 of unit cell: Completed after 19 iterations at t[s]: 307.94 + FillingsUpdate: mu: -0.171785398 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01361 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.254 +ElecMinimize: Iter: 1 F: -3130.981606188677688 |grad|_K: 4.783e-07 alpha: 8.587e-02 linmin: 2.775e-05 t[s]: 308.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780622 of unit cell: Completed after 3 iterations at t[s]: 309.51 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.576237e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780679 of unit cell: Completed after 7 iterations at t[s]: 310.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780703 of unit cell: Completed after 3 iterations at t[s]: 310.62 + FillingsUpdate: mu: -0.171212541 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01356 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.263 +ElecMinimize: Iter: 2 F: -3130.981636929625438 |grad|_K: 4.543e-07 alpha: 3.304e-01 linmin: -5.130e-07 t[s]: 311.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.780891 of unit cell: Completed after 10 iterations at t[s]: 312.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781012 of unit cell: Completed after 9 iterations at t[s]: 312.78 + FillingsUpdate: mu: -0.169779986 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01339 Tot: -0.00015 ] + SubspaceRotationAdjust: set factor to 0.278 +ElecMinimize: Iter: 3 F: -3130.981684081923959 |grad|_K: 4.731e-07 alpha: 5.459e-01 linmin: -2.223e-06 t[s]: 313.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781407 of unit cell: Completed after 15 iterations at t[s]: 314.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781174 of unit cell: Completed after 10 iterations at t[s]: 314.96 + FillingsUpdate: mu: -0.169264993 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01328 Tot: -0.00015 ] + SubspaceRotationAdjust: set factor to 0.211 +ElecMinimize: Iter: 4 F: -3130.981705154704287 |grad|_K: 4.326e-07 alpha: 2.233e-01 linmin: 1.543e-07 t[s]: 315.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781321 of unit cell: Completed after 11 iterations at t[s]: 316.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781263 of unit cell: Completed after 8 iterations at t[s]: 317.08 + FillingsUpdate: mu: -0.169125845 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01320 Tot: -0.00014 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 5 F: -3130.981715540228834 |grad|_K: 2.619e-07 alpha: 1.347e-01 linmin: 2.656e-07 t[s]: 318.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781299 of unit cell: Completed after 3 iterations at t[s]: 318.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781322 of unit cell: Completed after 3 iterations at t[s]: 319.20 + FillingsUpdate: mu: -0.169112636 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01312 Tot: -0.00014 ] + SubspaceRotationAdjust: set factor to 0.146 +ElecMinimize: Iter: 6 F: -3130.981721720948826 |grad|_K: 2.032e-07 alpha: 2.206e-01 linmin: -1.533e-07 t[s]: 320.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781361 of unit cell: Completed after 6 iterations at t[s]: 320.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781372 of unit cell: Completed after 2 iterations at t[s]: 321.33 + FillingsUpdate: mu: -0.169067834 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01303 Tot: -0.00014 ] + SubspaceRotationAdjust: set factor to 0.144 +ElecMinimize: Iter: 7 F: -3130.981726563699794 |grad|_K: 1.673e-07 alpha: 2.819e-01 linmin: -3.268e-06 t[s]: 322.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781407 of unit cell: Completed after 8 iterations at t[s]: 322.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781396 of unit cell: Completed after 2 iterations at t[s]: 323.45 + FillingsUpdate: mu: -0.169057194 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01297 Tot: -0.00013 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 8 F: -3130.981728939000277 |grad|_K: 1.227e-07 alpha: 1.958e-01 linmin: 1.648e-06 t[s]: 324.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781410 of unit cell: Completed after 2 iterations at t[s]: 325.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781418 of unit cell: Completed after 3 iterations at t[s]: 325.61 + FillingsUpdate: mu: -0.169089773 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01288 Tot: -0.00013 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 9 F: -3130.981730878759208 |grad|_K: 1.113e-07 alpha: 3.225e-01 linmin: -2.697e-07 t[s]: 326.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781437 of unit cell: Completed after 2 iterations at t[s]: 327.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781433 of unit cell: Completed after 2 iterations at t[s]: 327.74 + FillingsUpdate: mu: -0.169084531 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01280 Tot: -0.00013 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 10 F: -3130.981732168465442 |grad|_K: 8.868e-08 alpha: 2.541e-01 linmin: 5.293e-07 t[s]: 328.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781442 of unit cell: Completed after 3 iterations at t[s]: 329.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781443 of unit cell: Completed after 0 iterations at t[s]: 329.87 + FillingsUpdate: mu: -0.169054634 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01272 Tot: -0.00012 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 11 F: -3130.981732986212592 |grad|_K: 6.839e-08 alpha: 2.562e-01 linmin: -9.680e-07 t[s]: 330.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781448 of unit cell: Completed after 1 iterations at t[s]: 331.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781450 of unit cell: Completed after 0 iterations at t[s]: 332.03 + FillingsUpdate: mu: -0.169041928 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01263 Tot: -0.00012 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 12 F: -3130.981733619501483 |grad|_K: 5.417e-08 alpha: 3.242e-01 linmin: -2.209e-06 t[s]: 333.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781454 of unit cell: Completed after 2 iterations at t[s]: 333.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781453 of unit cell: Completed after 0 iterations at t[s]: 334.18 + FillingsUpdate: mu: -0.169057932 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01257 Tot: -0.00012 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 13 F: -3130.981733919564704 |grad|_K: 5.056e-08 alpha: 2.404e-01 linmin: 2.049e-06 t[s]: 335.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781455 of unit cell: Completed after 3 iterations at t[s]: 335.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781455 of unit cell: Completed after 0 iterations at t[s]: 336.29 + FillingsUpdate: mu: -0.169057805 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01251 Tot: -0.00011 ] + SubspaceRotationAdjust: set factor to 0.111 +ElecMinimize: Iter: 14 F: -3130.981734109294393 |grad|_K: 4.002e-08 alpha: 1.902e-01 linmin: 1.999e-06 t[s]: 337.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781456 of unit cell: Completed after 0 iterations at t[s]: 337.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781457 of unit cell: Completed after 0 iterations at t[s]: 338.44 + FillingsUpdate: mu: -0.169057844 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01242 Tot: -0.00011 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 15 F: -3130.981734291347038 |grad|_K: 4.256e-08 alpha: 2.878e-01 linmin: 3.231e-08 t[s]: 339.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781458 of unit cell: Completed after 2 iterations at t[s]: 340.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781457 of unit cell: Completed after 3 iterations at t[s]: 340.58 + FillingsUpdate: mu: -0.169035784 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01238 Tot: -0.00011 ] + SubspaceRotationAdjust: set factor to 0.112 +ElecMinimize: Iter: 16 F: -3130.981734305687951 |grad|_K: 4.211e-08 alpha: 1.062e-01 linmin: 2.467e-06 t[s]: 341.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781458 of unit cell: Completed after 0 iterations at t[s]: 342.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.781458 of unit cell: Completed after 0 iterations at t[s]: 342.66 + FillingsUpdate: mu: -0.169035875 nElectrons: 504.000000 magneticMoment: [ Abs: 0.01232 Tot: -0.00011 ] + SubspaceRotationAdjust: set factor to 0.135 +ElecMinimize: Iter: 17 F: -3130.981734388657515 |grad|_K: 4.026e-08 alpha: 1.220e-01 linmin: -2.350e-08 t[s]: 343.69 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.021e-07 +Single-point solvation energy estimate, DeltaF = +0.001954741227564 + +Computing DFT-D3 correction: +# coordination-number Cr 8.667 11.934 11.919 8.671 8.670 11.941 11.937 8.676 8.670 11.931 11.931 8.664 8.671 11.940 11.937 8.675 8.672 11.946 11.944 8.679 8.671 11.938 11.942 8.669 8.669 11.931 11.930 8.665 8.672 11.937 11.943 8.667 8.670 11.926 11.932 8.656 +# diagonal-C6 Cr 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 153.34 +EvdW_6 = -0.140555 +EvdW_8 = -0.247426 + +# Ionic positions in cartesian coordinates: +ion Cr 0.647365000000000 0.916147000000000 21.623134000000004 0 +ion Cr 2.266141000000000 3.206056000000000 25.188317999999999 1 +ion Cr 0.807892000000000 1.144379000000000 29.084281000000004 1 +ion Cr 2.427051000000000 3.435060000000000 32.649788000000001 1 +ion Cr -0.894387000000000 5.267845000000001 21.523981000000003 0 +ion Cr 0.722874000000000 7.556652000000001 25.089131000000002 1 +ion Cr -0.732979000000000 5.495519000000001 28.983507000000003 1 +ion Cr 0.885309000000000 7.779266000000001 32.552271000000005 1 +ion Cr -2.436139000000000 9.619543000000000 21.424828000000005 0 +ion Cr -0.818042000000000 11.905371000000002 24.990461000000003 1 +ion Cr -2.271910999999999 9.842364000000000 28.884917999999999 1 +ion Cr -0.653623000000000 12.131318000000002 32.451278000000009 1 +ion Cr 5.264104000000001 0.916147000000000 21.523981000000003 0 +ion Cr 6.880670000000001 3.205168000000000 25.088719999999999 1 +ion Cr 5.425354000000000 1.143961000000000 28.982948000000004 1 +ion Cr 7.037188000000000 3.432265000000001 32.552586000000005 1 +ion Cr 3.722352000000001 5.267845000000001 21.424828000000005 0 +ion Cr 5.338805000000001 7.554447000000001 24.990784000000005 1 +ion Cr 3.883558000000000 5.497061000000001 28.883945000000004 1 +ion Cr 5.494911000000002 7.776541000000001 32.452007000000009 1 +ion Cr 2.180600000000001 9.619543000000000 21.325675000000000 0 +ion Cr 3.795564000000001 11.905610000000001 24.892198000000004 1 +ion Cr 2.342817000000000 9.842824000000000 28.785203000000006 1 +ion Cr 3.951533000000002 12.131948000000001 32.352367999999998 1 +ion Cr 9.880843000000002 0.916147000000000 21.424828000000005 0 +ion Cr 11.494814999999999 3.204930000000001 24.990917000000003 1 +ion Cr 10.036487000000001 1.145012000000000 28.885442000000005 1 +ion Cr 11.653246000000001 3.435058000000001 32.451160000000009 1 +ion Cr 8.339091000000002 5.267845000000001 21.325675000000000 0 +ion Cr 9.954177000000001 7.554127000000001 24.891779000000003 1 +ion Cr 8.495938000000001 5.494810000000001 28.784766000000008 1 +ion Cr 10.116033000000002 7.776056000000001 32.352777000000003 1 +ion Cr 6.797338000000001 9.619543000000000 21.226522000000003 0 +ion Cr 8.412328000000000 11.904207000000001 24.793933000000003 1 +ion Cr 6.954605000000000 9.843057000000002 28.687961000000005 1 +ion Cr 8.572267000000002 12.131766000000002 32.249424000000005 1 + +# Forces in Cartesian coordinates: +force Cr -0.000037755608739 -0.000032070678195 -0.000505845204906 0 +force Cr 0.000008999764270 0.000236019507046 0.000200738357334 1 +force Cr 0.000177747883802 0.000023227381118 0.000058456947577 1 +force Cr 0.000041761827136 -0.000008155665406 0.000022295055241 1 +force Cr -0.000150754995406 0.000500842909695 -0.000723026496632 0 +force Cr 0.000243189667345 -0.000209054473803 0.000179806929068 1 +force Cr -0.000086256861821 0.000042501078840 -0.000024896723297 1 +force Cr 0.000019367206336 -0.000055494294383 0.000101325759622 1 +force Cr 0.000014885609212 -0.000501360731864 -0.000705109107547 0 +force Cr 0.000221189177973 -0.000012952151495 0.000317038267383 1 +force Cr -0.000175049543005 0.000026712993479 0.000107944366069 1 +force Cr 0.000017380395265 0.000024960482441 0.000029823816599 1 +force Cr 0.000526811581728 0.000023405894246 -0.000779005112650 0 +force Cr -0.000107324917037 0.000105454560305 0.000275812306829 1 +force Cr -0.000060201872356 0.000012923324790 0.000114792020281 1 +force Cr -0.000093366371328 0.000016553833199 0.000014478666623 1 +force Cr 0.000424427755374 0.000621314316719 -0.000867196939857 0 +force Cr -0.000129197676540 0.000033616806447 0.000092943137494 1 +force Cr -0.000047274002451 -0.000320535718262 -0.000038493594704 1 +force Cr 0.000006572450086 -0.000050214861203 0.000164295449799 1 +force Cr 0.000333399947299 -0.000228670450269 -0.000859207023716 0 +force Cr 0.000029503444309 -0.000153922078673 0.000162897425871 1 +force Cr -0.000221651563381 0.000210764781845 -0.000073197843589 1 +force Cr -0.000053465193855 0.000039327121475 0.000165416538663 1 +force Cr -0.000463651296436 -0.000147310856490 -0.000646843170459 0 +force Cr -0.000023708133452 0.000156039143849 0.000209293743231 1 +force Cr -0.000027030809517 -0.000082426507923 -0.000021790230584 1 +force Cr -0.000005827830453 0.000044452541128 0.000105441945458 1 +force Cr -0.000314428761398 0.000236539259054 -0.000906258692381 0 +force Cr -0.000051144603190 -0.000158396910436 0.000256678543078 1 +force Cr 0.000152273003563 -0.000028001212155 0.000044106687264 1 +force Cr 0.000024640006811 -0.000019890525337 0.000071652340990 1 +force Cr -0.000415439188093 -0.000575196579677 -0.000710275195850 0 +force Cr -0.000177238221364 -0.000059047848128 0.000218755506354 1 +force Cr 0.000140384685455 -0.000027051275862 -0.000055997174808 1 +force Cr 0.000049430842674 0.000008483450988 0.000191154334383 1 + +# Energy components: + A_diel = 0.0018332864351442 + Eewald = 58077.6750459700342617 + EH = 60736.5256862095775432 + Eloc = -122613.3655821491847746 + Enl = 340.0957833077179657 + EvdW = -0.3879809637321764 + Exc = -403.6062801774057220 + Exc_core = 27.5246245842952604 + KE = 704.5584476318238103 +------------------------------------- + Etot = -3130.9784223004317028 + TS = 0.0033120882257464 +------------------------------------- + F = -3130.9817343886575145 + +IonicMinimize: Iter: 0 F: -3130.981734388657515 grad_max: 3.205e-04 t[s]: 348.27 +IonicMinimize: Converged (grad_max<3.889381e-04). + +#--- Lowdin population analysis --- +# oxidation-state Cr +0.268 +0.275 +0.274 +0.272 +0.267 +0.274 +0.274 +0.271 +0.268 +0.274 +0.274 +0.271 +0.268 +0.274 +0.274 +0.271 +0.267 +0.274 +0.273 +0.271 +0.267 +0.274 +0.274 +0.271 +0.268 +0.275 +0.274 +0.271 +0.268 +0.274 +0.274 +0.271 +0.267 +0.275 +0.274 +0.272 +# magnetic-moments Cr +0.001 -0.000 +0.000 -0.001 -0.001 +0.000 -0.000 +0.001 +0.000 -0.000 +0.000 -0.000 -0.000 -0.000 +0.000 -0.000 +0.001 -0.000 +0.000 -0.001 -0.001 +0.000 -0.000 +0.001 -0.000 +0.000 -0.000 +0.001 +0.000 -0.000 +0.000 -0.000 +0.001 -0.000 +0.000 -0.000 + + +Dumping 'fillings' ... done +Dumping 'wfns' ... done +Dumping 'fluidState' ... done +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'V_fluidTot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -2.813245 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: -0.169379 at state 10 ( [ +0.500000 +0.500000 +0.000000 ] spin 1 ) + mu : -0.169036 + LUMO: -0.168663 at state 15 ( [ -0.250000 -0.250000 +0.000000 ] spin 1 ) + eMax: -0.115493 at state 24 ( [ +0.500000 +0.000000 +0.000000 ] spin -1 ) + HOMO-LUMO gap: +0.000716 + Optical gap : +0.000976 at state 10 ( [ +0.500000 +0.500000 +0.000000 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'nbound' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Wed Feb 14 02:29:20 2024 (Duration: 0-0:05:54.67) +Done! + +PROFILER: augmentDensityGrid 0.010487 +/- 0.002165 s, 310 calls, 3.250958 s total +PROFILER: augmentDensityGridGrad 0.285730 +/- 0.022514 s, 155 calls, 44.288141 s total +PROFILER: augmentDensitySpherical 0.003313 +/- 0.000138 s, 2480 calls, 8.215674 s total +PROFILER: augmentDensitySphericalGrad 0.003357 +/- 0.000113 s, 1538 calls, 5.162505 s total +PROFILER: augmentOverlap 0.008176 +/- 0.001583 s, 4412 calls, 36.071025 s total +PROFILER: changeGrid 0.000027 +/- 0.000001 s, 5564 calls, 0.150128 s total +PROFILER: ColumnBundle::randomize 0.011322 +/- 0.000113 s, 8 calls, 0.090573 s total +PROFILER: diagouterI 0.018333 +/- 0.001434 s, 2504 calls, 45.906357 s total +PROFILER: EdensityAndVscloc 0.038103 +/- 0.015409 s, 311 calls, 11.850020 s total +PROFILER: EnlAndGrad 0.006263 +/- 0.000105 s, 2242 calls, 14.042399 s total +PROFILER: ExCorrCommunication 0.005549 +/- 0.008319 s, 1879 calls, 10.427331 s total +PROFILER: ExCorrFunctional 0.000153 +/- 0.000072 s, 315 calls, 0.048282 s total +PROFILER: ExCorrTotal 0.033712 +/- 0.012009 s, 315 calls, 10.619313 s total +PROFILER: Idag_DiagV_I 0.030426 +/- 0.011828 s, 1530 calls, 46.551139 s total +PROFILER: initWeights 0.100141 +/- 0.000000 s, 1 calls, 0.100141 s total +PROFILER: inv(matrix) 0.001425 +/- 0.000028 s, 1904 calls, 2.714062 s total +PROFILER: matrix::diagonalize 0.005610 +/- 0.000679 s, 3978 calls, 22.317694 s total +PROFILER: matrix::set 0.000010 +/- 0.000011 s, 138360 calls, 1.353602 s total +PROFILER: orthoMatrix(matrix) 0.001042 +/- 0.000256 s, 2202 calls, 2.294973 s total +PROFILER: RadialFunctionR::transform 0.005315 +/- 0.003503 s, 58 calls, 0.308256 s total +PROFILER: reduceKmesh 0.000003 +/- 0.000000 s, 1 calls, 0.000003 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.353120 +/- 0.003909 s, 3 calls, 1.059360 s total +PROFILER: WavefunctionDrag 0.215897 +/- 0.000000 s, 1 calls, 0.215897 s total +PROFILER: Y*M 0.002464 +/- 0.001030 s, 15308 calls, 37.716096 s total +PROFILER: Y1^Y2 0.003448 +/- 0.001261 s, 9716 calls, 33.497719 s total + +MEMUSAGE: ColumnBundle 6.675179 GB +MEMUSAGE: complexScalarFieldTilde 0.010468 GB +MEMUSAGE: IndexArrays 0.023946 GB +MEMUSAGE: matrix 0.175167 GB +MEMUSAGE: misc 0.012447 GB +MEMUSAGE: RealKernel 0.003845 GB +MEMUSAGE: ScalarField 0.389099 GB +MEMUSAGE: ScalarFieldTilde 0.276123 GB +MEMUSAGE: Total 7.076187 GB diff --git a/tests/files/io/jdftx/test_jdftx_out_files/problem1.out b/tests/files/io/jdftx/test_jdftx_out_files/problem1.out new file mode 100644 index 00000000000..f0335706e79 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/problem1.out @@ -0,0 +1,494 @@ + +*************** JDFTx 1.7.0 (git hash 7a8a2210) *************** + +Start date and time: Tue Sep 10 15:38:35 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx with command-line: -o output.out -i inputs.in +Running on hosts (process indices): login08 (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 128 threads, 0 GPUs + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs BandProjections EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name jdftx.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 0.000000000000000 5.158952320228000 5.158952320228000 \ + 5.158952320228000 0.000000000000000 5.158952320228000 \ + 5.158952320228000 5.158952320228000 0.000000000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 0 5.15895 5.15895 ] +[ 5.15895 0 5.15895 ] +[ 5.15895 5.15895 0 ] +unit cell volume = 274.609 +G = +[ -0.608959 0.608959 0.608959 ] +[ 0.608959 -0.608959 0.608959 ] +[ 0.608959 0.608959 -0.608959 ] +Minimum fftbox size, Smin = [ 36 36 36 ] +Chosen fftbox size, S = [ 36 36 36 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 0 5.15895 5.15895 ] +[ 5.15895 0 5.15895 ] +[ 5.15895 5.15895 0 ] +unit cell volume = 274.609 +G = +[ -0.608959 0.608959 0.608959 ] +[ 0.608959 -0.608959 0.608959 ] +[ 0.608959 0.608959 -0.608959 ] +Minimum fftbox size, Smin = [ 32 32 32 ] +Chosen fftbox size, S = [ 32 32 32 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/u2/r/ravish/Project-BEAST/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/si_pbe_v1.uspp': + Title: Si. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -4.599342. 4 valence electrons in orbitals: + |300> occupation: 2 eigenvalue: -0.397366 + |310> occupation: 2 eigenvalue: -0.149981 + lMax: 2 lLocal: 3 QijEcut: 5 + 6 projectors sampled on a log grid with 627 points: + l: 0 eig: -0.397364 rCut: 1.6 + l: 0 eig: 1.000000 rCut: 1.6 + l: 1 eig: -0.149982 rCut: 1.6 + l: 1 eig: 1.000000 rCut: 1.6 + l: 2 eig: -0.100000 rCut: 1.7 + l: 2 eig: 0.100000 rCut: 1.7 + Partial core density with radius 1.45 + Transforming core density to a uniform radial grid of dG=0.02 with 1823 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1823 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1823 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.70 bohrs. + +Initialized 1 species with 2 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 8.000000 nBands: 8 nStates: 2 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 1211.000 , ideal nbasis = 1173.150 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 1 0 0 ] +[ 0 1 0 ] +[ 0 0 1 ] +Supercell lattice vectors: +[ 0 5.15895 5.15895 ] +[ 5.15895 0 5.15895 ] +[ 5.15895 5.15895 0 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Si: sqrtQ[a0]: 4.883 Rcov[a0]: 1.965 CN: [ 0.00 0.95 1.94 2.94 3.87 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.343107 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +Computing DFT-D3 correction: +# coordination-number Si 3.934 3.934 +# diagonal-C6 Si 150.98 150.98 +EvdW_6 = -0.004812 +EvdW_8 = -0.005928 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Si pseudo-atom occupations: s ( 2 ) p ( 2 ) + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.05457 Tot: +0.00000 ] +LCAOMinimize: Iter: 0 F: -7.2060510211628657 |grad|_K: 1.886e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.09119 Tot: -0.00000 ] +LCAOMinimize: Iter: 1 F: -7.2063685916832334 |grad|_K: 5.834e-04 alpha: 1.124e+00 linmin: 3.817e-02 cgtest: -2.788e-01 t[s]: 6.44 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.10044 Tot: -0.00000 ] +LCAOMinimize: Iter: 2 F: -7.2063783123606422 |grad|_K: 4.380e-04 alpha: 4.429e-01 linmin: -3.831e-04 cgtest: 3.223e-01 t[s]: 7.76 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.11391 Tot: -0.00000 ] +LCAOMinimize: Iter: 3 F: -7.2063896542225114 |grad|_K: 3.934e-04 alpha: 7.264e-01 linmin: -1.849e-03 cgtest: -6.260e-02 t[s]: 9.08 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.13174 Tot: +0.00000 ] +LCAOMinimize: Iter: 4 F: -7.2063983436458487 |grad|_K: 2.576e-04 alpha: 6.875e-01 linmin: -1.255e-03 cgtest: -1.394e-02 t[s]: 10.38 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.14539 Tot: -0.00000 ] +LCAOMinimize: Iter: 5 F: -7.2064026255138733 |grad|_K: 2.928e-04 alpha: 7.926e-01 linmin: 2.751e-05 cgtest: -1.985e-03 t[s]: 11.67 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.377785e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.16979 Tot: -0.00000 ] +LCAOMinimize: Iter: 6 F: -7.2064145465652478 |grad|_K: 4.104e-04 alpha: -4.785e+00 linmin: -2.744e-01 cgtest: 8.230e-01 t[s]: 12.87 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.21360 Tot: -0.00000 ] +LCAOMinimize: Iter: 7 F: -7.2064582445430823 |grad|_K: 5.688e-04 alpha: -6.242e+00 linmin: -4.125e-01 cgtest: 5.302e-01 t[s]: 14.12 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.32915 Tot: -0.00000 ] +LCAOMinimize: Iter: 8 F: -7.2066004047815957 |grad|_K: 1.034e-03 alpha: -1.592e+00 linmin: -6.341e-01 cgtest: 7.738e-01 t[s]: 15.27 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.68434 Tot: -0.00000 ] +LCAOMinimize: Iter: 9 F: -7.2073500232162235 |grad|_K: 1.846e-03 alpha: -1.050e+00 linmin: -8.010e-01 cgtest: 8.417e-01 t[s]: 16.42 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.43536 Tot: -0.00000 ] +LCAOMinimize: Iter: 10 F: -7.2103485096127606 |grad|_K: 3.208e-03 alpha: -1.366e+00 linmin: -7.654e-01 cgtest: 1.041e+00 t[s]: 17.65 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.000000e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.28688 Tot: +0.00000 ] +LCAOMinimize: Iter: 11 F: -7.2179654164556606 |grad|_K: 1.170e-03 alpha: 2.201e+00 linmin: 4.136e-01 cgtest: -9.295e-01 t[s]: 19.36 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.28688 Tot: +0.00000 ] +LCAOMinimize: Iter: 12 F: -7.2179654164556606 |grad|_K: 1.170e-03 alpha: 0.000e+00 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.24853 Tot: -0.00000 ] +LCAOMinimize: Iter: 13 F: -7.2180555951093464 |grad|_K: 7.587e-04 alpha: 7.950e-01 linmin: -7.516e-03 cgtest: 2.479e-02 t[s]: 21.58 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.19886 Tot: -0.00000 ] +LCAOMinimize: Iter: 14 F: -7.2180998548815367 |grad|_K: 3.652e-04 alpha: 9.374e-01 linmin: 1.156e-02 cgtest: -1.118e-01 t[s]: 22.91 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.17324 Tot: -0.00000 ] +LCAOMinimize: Iter: 15 F: -7.2181096351240921 |grad|_K: 1.386e-04 alpha: 9.246e-01 linmin: 5.775e-03 cgtest: 8.217e-02 t[s]: 24.24 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16897 Tot: -0.00000 ] +LCAOMinimize: Iter: 16 F: -7.2181109823561300 |grad|_K: 3.571e-05 alpha: 8.698e-01 linmin: 7.178e-04 cgtest: -2.935e-03 t[s]: 25.54 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16861 Tot: +0.00000 ] +LCAOMinimize: Iter: 17 F: -7.2181110936109594 |grad|_K: 1.897e-05 alpha: 1.078e+00 linmin: -1.383e-04 cgtest: 1.314e-03 t[s]: 27.09 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16865 Tot: -0.00000 ] +LCAOMinimize: Iter: 18 F: -7.2181111110007334 |grad|_K: 7.173e-06 alpha: 5.964e-01 linmin: 2.592e-05 cgtest: -7.444e-04 t[s]: 28.44 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 29.13 + + +Computing DFT-D3 correction: +# coordination-number Si 3.934 3.934 +# diagonal-C6 Si 150.98 150.98 +EvdW_6 = -0.004812 +EvdW_8 = -0.005928 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16865 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -7.218111111000731 |grad|_K: 1.596e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 2.67018 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -7.314930529295577 |grad|_K: 6.688e-04 alpha: 1.962e+00 linmin: 2.023e-04 t[s]: 34.27 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.90161 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.44 +ElecMinimize: Iter: 2 F: -7.331147917432828 |grad|_K: 3.300e-04 alpha: 1.855e+00 linmin: 1.947e-03 t[s]: 37.38 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.54288 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.08 +ElecMinimize: Iter: 3 F: -7.333840528387865 |grad|_K: 2.269e-04 alpha: 1.372e+00 linmin: -4.908e-04 t[s]: 40.44 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.45008 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.614 +ElecMinimize: Iter: 4 F: -7.334334462613685 |grad|_K: 1.187e-04 alpha: 4.912e-01 linmin: 1.945e-04 t[s]: 43.42 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.473606e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.29274 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.626 +ElecMinimize: Iter: 5 F: -7.334725950453189 |grad|_K: 7.518e-05 alpha: 1.434e+00 linmin: 4.243e-03 t[s]: 47.13 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.18116 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.587 +ElecMinimize: Iter: 6 F: -7.334891992565254 |grad|_K: 4.689e-05 alpha: 1.550e+00 linmin: 1.492e-03 t[s]: 49.99 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.11646 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.631 +ElecMinimize: Iter: 7 F: -7.334953056442439 |grad|_K: 3.191e-05 alpha: 1.460e+00 linmin: 4.656e-04 t[s]: 52.81 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.08269 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.562 +ElecMinimize: Iter: 8 F: -7.334974776451476 |grad|_K: 2.114e-05 alpha: 1.101e+00 linmin: 2.640e-05 t[s]: 55.73 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.04059 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.675 +ElecMinimize: Iter: 9 F: -7.334991374910615 |grad|_K: 1.637e-05 alpha: 1.911e+00 linmin: 7.299e-05 t[s]: 58.55 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.00078 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.672 +ElecMinimize: Iter: 10 F: -7.335002392399978 |grad|_K: 1.488e-05 alpha: 2.118e+00 linmin: -6.714e-05 t[s]: 61.53 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.97456 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.567 +ElecMinimize: Iter: 11 F: -7.335007851821042 |grad|_K: 1.114e-05 alpha: 1.260e+00 linmin: -1.102e-04 t[s]: 64.50 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.95317 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.498 +ElecMinimize: Iter: 12 F: -7.335011052651584 |grad|_K: 8.698e-06 alpha: 1.326e+00 linmin: 1.850e-04 t[s]: 67.43 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.92482 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.572 +ElecMinimize: Iter: 13 F: -7.335014280075201 |grad|_K: 6.494e-06 alpha: 2.201e+00 linmin: -1.274e-04 t[s]: 70.40 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.91250 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.587 +ElecMinimize: Iter: 14 F: -7.335015485779708 |grad|_K: 4.500e-06 alpha: 1.468e+00 linmin: 8.020e-07 t[s]: 73.34 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.90641 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.5 +ElecMinimize: Iter: 15 F: -7.335015968271279 |grad|_K: 3.228e-06 alpha: 1.225e+00 linmin: 1.150e-05 t[s]: 76.25 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.90001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.605 +ElecMinimize: Iter: 16 F: -7.335016345232528 |grad|_K: 2.207e-06 alpha: 1.862e+00 linmin: 2.772e-05 t[s]: 79.06 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.89542 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.589 +ElecMinimize: Iter: 17 F: -7.335016526873755 |grad|_K: 1.803e-06 alpha: 1.919e+00 linmin: -7.733e-06 t[s]: 81.86 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.89179 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.533 +ElecMinimize: Iter: 18 F: -7.335016626186356 |grad|_K: 1.500e-06 alpha: 1.571e+00 linmin: 6.628e-06 t[s]: 84.70 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.88872 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.496 +ElecMinimize: Iter: 19 F: -7.335016688854340 |grad|_K: 1.199e-06 alpha: 1.434e+00 linmin: 9.772e-06 t[s]: 87.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.202e-08 + +Computing DFT-D3 correction: +# coordination-number Si 3.934 3.934 +# diagonal-C6 Si 150.98 150.98 +EvdW_6 = -0.004812 +EvdW_8 = -0.005928 + +# Ionic positions in lattice coordinates: +ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 + +# Forces in Lattice coordinates: +force Si 0.000859464135717 0.000906836380059 0.000113864995595 1 +force Si 0.000830571877313 0.000889653496390 0.000137291291108 1 + +# Energy components: + Eewald = -8.3533209221888320 + EH = 0.8497405622654524 + Eloc = -2.5486010688198264 + Enl = 1.5155504684220684 + EvdW = -0.0107407148695581 + Exc = -4.4496334693684680 + Exc_core = 1.6535529268824802 + KE = 4.0084355288223428 +------------------------------------- + Etot = -7.3350166888543402 + +IonicMinimize: Iter: 0 F: -7.335016688854340 |grad|_K: 2.203e-06 t[s]: 90.85 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state Si +0.123 +0.124 +# magnetic-moments Si +0.719 -0.719 + + +Dumping 'jdftx.fillings' ... done +Dumping 'jdftx.wfns' ... done +Dumping 'jdftx.force' ... done +Dumping 'jdftx.n_up' ... done +Dumping 'jdftx.n_dn' ... done +Dumping 'jdftx.tau_up' ... done +Dumping 'jdftx.tau_dn' ... done +Dumping 'jdftx.d_tot' ... done +Dumping 'jdftx.eigenvals' ... done +Dumping 'jdftx.bandProjections' ... done +Dumping 'jdftx.eigStats' ... + eMin: -0.185024 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.255923 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) + mu : +0.300000 + LUMO: +0.342779 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) + eMax: +0.378059 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO-LUMO gap: +0.086855 + Optical gap : +0.086855 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) +Dumping 'jdftx.Ecomponents' ... done +Dumping 'jdftx.dosUp' ... done. +Dumping 'jdftx.dosDn' ... done. +End date and time: Tue Sep 10 15:40:07 2024 (Duration: 0-0:01:32.16) +Done! + +PROFILER: augmentDensityGrid 0.046817 +/- 0.003013 s, 77 calls, 3.604899 s total +PROFILER: augmentDensityGridGrad 0.076243 +/- 0.004921 s, 41 calls, 3.125951 s total +PROFILER: augmentDensitySpherical 0.016015 +/- 0.002035 s, 154 calls, 2.466383 s total +PROFILER: augmentDensitySphericalGrad 0.015932 +/- 0.001731 s, 86 calls, 1.370161 s total +PROFILER: augmentOverlap 0.164984 +/- 0.012642 s, 170 calls, 28.047304 s total +PROFILER: changeGrid 0.007767 +/- 0.004484 s, 328 calls, 2.547427 s total +PROFILER: ColumnBundle::randomize 0.000509 +/- 0.000009 s, 2 calls, 0.001019 s total +PROFILER: diagouterI 0.020217 +/- 0.002034 s, 160 calls, 3.234774 s total +PROFILER: EdensityAndVscloc 0.138048 +/- 0.011541 s, 78 calls, 10.767748 s total +PROFILER: EnlAndGrad 0.029847 +/- 0.002862 s, 88 calls, 2.626502 s total +PROFILER: ExCorrCommunication 0.000012 +/- 0.000021 s, 481 calls, 0.005727 s total +PROFILER: ExCorrFunctional 0.015656 +/- 0.001518 s, 82 calls, 1.283785 s total +PROFILER: ExCorrTotal 0.132803 +/- 0.063744 s, 82 calls, 10.889862 s total +PROFILER: Idag_DiagV_I 0.030484 +/- 0.032125 s, 84 calls, 2.560683 s total +PROFILER: inv(matrix) 0.000077 +/- 0.000013 s, 78 calls, 0.006044 s total +PROFILER: matrix::diagonalize 0.000138 +/- 0.000033 s, 230 calls, 0.031804 s total +PROFILER: matrix::set 0.000002 +/- 0.000001 s, 388 calls, 0.000946 s total +PROFILER: orthoMatrix(matrix) 0.000055 +/- 0.000020 s, 84 calls, 0.004620 s total +PROFILER: RadialFunctionR::transform 0.007665 +/- 0.000830 s, 49 calls, 0.375605 s total +PROFILER: reduceKmesh 0.000021 +/- 0.000000 s, 1 calls, 0.000021 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.323459 +/- 0.036199 s, 3 calls, 0.970378 s total +PROFILER: WavefunctionDrag 0.592985 +/- 0.000000 s, 1 calls, 0.592985 s total +PROFILER: Y*M 0.007572 +/- 0.003530 s, 649 calls, 4.914124 s total +PROFILER: Y1^Y2 0.007448 +/- 0.000837 s, 400 calls, 2.979198 s total + +MEMUSAGE: ColumnBundle 0.001949 GB +MEMUSAGE: complexScalarFieldTilde 0.004395 GB +MEMUSAGE: IndexArrays 0.000036 GB +MEMUSAGE: matrix 0.003362 GB +MEMUSAGE: misc 0.001588 GB +MEMUSAGE: ScalarField 0.034726 GB +MEMUSAGE: ScalarFieldTilde 0.003302 GB +MEMUSAGE: Total 0.038080 GB diff --git a/tests/files/io/jdftx/test_jdftx_out_files/problem2.out b/tests/files/io/jdftx/test_jdftx_out_files/problem2.out new file mode 100644 index 00000000000..44052f60d91 --- /dev/null +++ b/tests/files/io/jdftx/test_jdftx_out_files/problem2.out @@ -0,0 +1,515 @@ + +*************** JDFTx 1.7.0 (git hash c3f005b2) *************** + +Start date and time: Mon Oct 21 18:30:57 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i init.in -o jdftx.out +Running on hosts (process indices): nid001280 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.31 +Run totals: 1 processes, 32 threads, 1 GPUs + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End State Dtot +dump-name jdftx.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + convergeAll no \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + abortOnFailedStep no \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + convergeAll no \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + abortOnFailedStep no \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Mg 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion O 0.500000000000000 0.500000000000000 0.500000000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + convergeAll no \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + abortOnFailedStep no \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 0.000000000000000 4.025116645453000 4.025116645453000 \ + 4.025116645453000 0.000000000000000 4.025116645453000 \ + 4.025116645453000 4.025116645453000 0.000000000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + convergeAll no \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + abortOnFailedStep no \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 0 4.02512 4.02512 ] +[ 4.02512 0 4.02512 ] +[ 4.02512 4.02512 0 ] +unit cell volume = 130.426 +G = +[ -0.780497 0.780497 0.780497 ] +[ 0.780497 -0.780497 0.780497 ] +[ 0.780497 0.780497 -0.780497 ] +Minimum fftbox size, Smin = [ 28 28 28 ] +Chosen fftbox size, S = [ 28 28 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 0 4.02512 4.02512 ] +[ 4.02512 0 4.02512 ] +[ 4.02512 4.02512 0 ] +unit cell volume = 130.426 +G = +[ -0.780497 0.780497 0.780497 ] +[ 0.780497 -0.780497 0.780497 ] +[ 0.780497 0.780497 -0.780497 ] +Minimum fftbox size, Smin = [ 24 24 24 ] +Chosen fftbox size, S = [ 24 24 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/mg_pbe_v1.uspp': + Title: Mg. Created by USPP 7.3.6 on 31-3-15 + Reference state energy: -62.544908. 10 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -3.025660 + |210> occupation: 6 eigenvalue: -1.804365 + |300> occupation: 1.7 eigenvalue: -0.242528 + lMax: 2 lLocal: 3 QijEcut: 6 + 7 projectors sampled on a log grid with 661 points: + l: 0 eig: -3.025662 rCut: 1.35 + l: 0 eig: -0.242530 rCut: 1.35 + l: 0 eig: 1.000000 rCut: 1.35 + l: 1 eig: -1.804367 rCut: 1.45 + l: 1 eig: -0.500000 rCut: 1.45 + l: 2 eig: 0.250000 rCut: 1.5 + l: 2 eig: 1.250000 rCut: 1.5 + Transforming local potential to a uniform radial grid of dG=0.02 with 1818 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1818 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.50 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/o_pbe_v1.uspp': + Title: O. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -15.894388. 6 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.878823 + |210> occupation: 4 eigenvalue: -0.332131 + lMax: 2 lLocal: 2 QijEcut: 6 + 5 projectors sampled on a log grid with 511 points: + l: 0 eig: -0.878823 rCut: 1.25 + l: 0 eig: 0.000000 rCut: 1.25 + l: 1 eig: -0.332132 rCut: 1.25 + l: 1 eig: 0.000000 rCut: 1.25 + l: 2 eig: 1.000000 rCut: 1.25 + Partial core density with radius 0.7 + Transforming core density to a uniform radial grid of dG=0.02 with 1818 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1818 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1818 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 2 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 16.000000 nBands: 9 nStates: 2 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 537.000 , ideal nbasis = 557.191 + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Mg: sqrtQ[a0]: 5.463 Rcov[a0]: 2.362 CN: [ 0.00 0.96 1.95 ] + O: sqrtQ[a0]: 2.594 Rcov[a0]: 1.191 CN: [ 0.00 0.99 1.99 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 1.828138 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +Computing DFT-D3 correction: +# coordination-number Mg 16.175 +# coordination-number O 5.746 +# diagonal-C6 Mg 175.56 +# diagonal-C6 O 10.37 +EvdW_6 = -0.007298 +EvdW_8 = -0.007404 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Mg pseudo-atom occupations: s ( 2 2 ) p ( 6 ) +O pseudo-atom occupations: s ( 2 ) p ( 4 ) + FillingsUpdate: mu: +0.789894512 nElectrons: 16.000000 magneticMoment: [ Abs: 0.01508 Tot: +0.00000 ] +LCAOMinimize: Iter: 0 F: -78.0662953199257572 |grad|_K: 4.939e-02 alpha: 1.000e+00 + FillingsUpdate: mu: +0.652445066 nElectrons: 16.000000 magneticMoment: [ Abs: 0.07633 Tot: -0.00000 ] +LCAOMinimize: Iter: 1 F: -78.2454887864848843 |grad|_K: 2.261e-02 alpha: 4.265e-01 linmin: -4.126e-01 cgtest: 7.777e-01 t[s]: 2.55 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Step increased F by 1.239406e-03, reducing alpha to 7.114149e-02. + FillingsUpdate: mu: +0.641987745 nElectrons: 16.000000 magneticMoment: [ Abs: 0.08350 Tot: +0.00000 ] +LCAOMinimize: Iter: 2 F: -78.2524398890035116 |grad|_K: 2.027e-02 alpha: 7.114e-02 linmin: -3.890e-01 cgtest: 9.846e-01 t[s]: 2.60 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.134245e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.402734e-01. + FillingsUpdate: mu: +0.555927455 nElectrons: 16.000000 magneticMoment: [ Abs: 0.24761 Tot: +0.00356 ] +LCAOMinimize: Iter: 3 F: -78.2786382119218587 |grad|_K: 1.019e-02 alpha: 6.057e-01 linmin: 2.500e-02 cgtest: -1.590e-01 t[s]: 2.65 + FillingsUpdate: mu: +0.554360563 nElectrons: 16.000000 magneticMoment: [ Abs: 0.27486 Tot: +0.00473 ] +LCAOMinimize: Iter: 4 F: -78.2790402856434326 |grad|_K: 8.742e-03 alpha: 3.079e-02 linmin: -7.417e-02 cgtest: 9.609e-01 t[s]: 2.68 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.238234e-02. + FillingsUpdate: mu: +0.555763620 nElectrons: 16.000000 magneticMoment: [ Abs: 0.37068 Tot: +0.00220 ] +LCAOMinimize: Iter: 5 F: -78.2802623406225848 |grad|_K: 9.953e-03 alpha: 1.489e-01 linmin: -2.648e-02 cgtest: 2.386e-01 t[s]: 2.72 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.468112e-01. + FillingsUpdate: mu: +0.555484130 nElectrons: 16.000000 magneticMoment: [ Abs: 0.85896 Tot: +0.00000 ] +LCAOMinimize: Iter: 6 F: -78.2894516953163304 |grad|_K: 7.366e-03 alpha: 7.928e-01 linmin: -4.095e-02 cgtest: 1.619e+00 t[s]: 2.87 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.537672060 nElectrons: 16.000000 magneticMoment: [ Abs: 1.02314 Tot: +0.00000 ] +LCAOMinimize: Iter: 7 F: -78.2918015449721025 |grad|_K: 3.715e-03 alpha: 5.017e-01 linmin: 1.008e-02 cgtest: 5.045e-01 t[s]: 2.90 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.538947694 nElectrons: 16.000000 magneticMoment: [ Abs: 1.03973 Tot: +0.00000 ] +LCAOMinimize: Iter: 8 F: -78.2922237775403431 |grad|_K: 2.077e-03 alpha: 3.433e-01 linmin: -5.370e-03 cgtest: 9.898e-02 t[s]: 2.93 + FillingsUpdate: mu: +0.540023166 nElectrons: 16.000000 magneticMoment: [ Abs: 1.05700 Tot: -0.00000 ] +LCAOMinimize: Iter: 9 F: -78.2924411867498264 |grad|_K: 8.960e-04 alpha: 4.699e-01 linmin: -3.472e-02 cgtest: 3.038e-01 t[s]: 2.97 + FillingsUpdate: mu: +0.539097516 nElectrons: 16.000000 magneticMoment: [ Abs: 1.06828 Tot: -0.00000 ] +LCAOMinimize: Iter: 10 F: -78.2924871031410987 |grad|_K: 5.338e-04 alpha: 5.410e-01 linmin: -1.402e-02 cgtest: 3.353e-02 t[s]: 3.00 + FillingsUpdate: mu: +0.538742534 nElectrons: 16.000000 magneticMoment: [ Abs: 1.07632 Tot: -0.00000 ] +LCAOMinimize: Iter: 11 F: -78.2925071519542115 |grad|_K: 3.006e-04 alpha: 6.582e-01 linmin: -9.979e-03 cgtest: -8.455e-02 t[s]: 3.03 + FillingsUpdate: mu: +0.538935651 nElectrons: 16.000000 magneticMoment: [ Abs: 1.07815 Tot: -0.00000 ] +LCAOMinimize: Iter: 12 F: -78.2925142285127009 |grad|_K: 2.612e-04 alpha: 7.336e-01 linmin: -2.663e-03 cgtest: -8.169e-02 t[s]: 3.07 + FillingsUpdate: mu: +0.539193965 nElectrons: 16.000000 magneticMoment: [ Abs: 1.07849 Tot: -0.00000 ] +LCAOMinimize: Iter: 13 F: -78.2925267517094738 |grad|_K: 2.190e-04 alpha: 1.792e+00 linmin: -4.453e-03 cgtest: 5.508e-02 t[s]: 3.10 + FillingsUpdate: mu: +0.538704342 nElectrons: 16.000000 magneticMoment: [ Abs: 1.07857 Tot: -0.00000 ] +LCAOMinimize: Iter: 14 F: -78.2925311078458179 |grad|_K: 1.558e-04 alpha: 8.861e-01 linmin: -1.098e-03 cgtest: 1.432e-02 t[s]: 3.13 + FillingsUpdate: mu: +0.538922465 nElectrons: 16.000000 magneticMoment: [ Abs: 1.07566 Tot: -0.00000 ] +LCAOMinimize: Iter: 15 F: -78.2925339840100776 |grad|_K: 2.069e-04 alpha: 1.182e+00 linmin: 1.374e-03 cgtest: -5.544e-03 t[s]: 3.16 + FillingsUpdate: mu: +0.539581681 nElectrons: 16.000000 magneticMoment: [ Abs: 1.06933 Tot: -0.00000 ] +LCAOMinimize: Iter: 16 F: -78.2925409687286020 |grad|_K: 4.369e-04 alpha: 1.678e+00 linmin: 2.586e-03 cgtest: 4.722e-02 t[s]: 3.22 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 5.034152e+00. + FillingsUpdate: mu: +0.539378119 nElectrons: 16.000000 magneticMoment: [ Abs: 1.06420 Tot: -0.00000 ] +LCAOMinimize: Iter: 17 F: -78.2926470531936189 |grad|_K: 1.047e-03 alpha: -1.176e+00 linmin: -9.102e-02 cgtest: 9.554e-01 t[s]: 3.28 + FillingsUpdate: mu: +0.533500048 nElectrons: 16.000000 magneticMoment: [ Abs: 1.10577 Tot: -0.00000 ] +LCAOMinimize: Iter: 18 F: -78.2929438720814943 |grad|_K: 1.429e-03 alpha: 6.957e-01 linmin: 2.894e-03 cgtest: 1.878e-01 t[s]: 3.31 + FillingsUpdate: mu: +0.532639791 nElectrons: 16.000000 magneticMoment: [ Abs: 1.11313 Tot: -0.00000 ] +LCAOMinimize: Iter: 19 F: -78.2929597604331491 |grad|_K: 1.592e-03 alpha: 6.389e-02 linmin: -1.511e-02 cgtest: 9.907e-01 t[s]: 3.34 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.916847e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.750541e-01. + FillingsUpdate: mu: +0.537732564 nElectrons: 16.000000 magneticMoment: [ Abs: 1.10039 Tot: +0.00000 ] +LCAOMinimize: Iter: 20 F: -78.2931212181517395 |grad|_K: 5.287e-04 alpha: 6.204e-01 linmin: -1.527e-03 cgtest: -3.493e-01 t[s]: 3.38 + FillingsUpdate: mu: +0.538439056 nElectrons: 16.000000 magneticMoment: [ Abs: 1.09696 Tot: +0.00000 ] +LCAOMinimize: Iter: 21 F: -78.2931479214296218 |grad|_K: 6.493e-04 alpha: 9.493e-01 linmin: 1.438e-03 cgtest: 5.464e-02 t[s]: 3.40 + FillingsUpdate: mu: +0.537131368 nElectrons: 16.000000 magneticMoment: [ Abs: 1.09682 Tot: +0.00000 ] +LCAOMinimize: Iter: 22 F: -78.2931859243315671 |grad|_K: 3.902e-04 alpha: 9.174e-01 linmin: 6.407e-03 cgtest: 4.155e-01 t[s]: 3.43 + FillingsUpdate: mu: +0.536930452 nElectrons: 16.000000 magneticMoment: [ Abs: 1.09911 Tot: +0.00000 ] +LCAOMinimize: Iter: 23 F: -78.2931966260430983 |grad|_K: 3.199e-04 alpha: 7.124e-01 linmin: -3.881e-04 cgtest: 2.738e-03 t[s]: 3.46 + FillingsUpdate: mu: +0.536902970 nElectrons: 16.000000 magneticMoment: [ Abs: 1.10084 Tot: -0.00000 ] +LCAOMinimize: Iter: 24 F: -78.2932021087690941 |grad|_K: 7.805e-05 alpha: 5.336e-01 linmin: -7.047e-05 cgtest: 2.202e-02 t[s]: 3.49 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.600862e+00. + FillingsUpdate: mu: +0.537186833 nElectrons: 16.000000 magneticMoment: [ Abs: 1.09965 Tot: +0.00000 ] +LCAOMinimize: Iter: 25 F: -78.2932031335202794 |grad|_K: 1.212e-04 alpha: 1.684e+00 linmin: 7.187e-04 cgtest: -7.653e-03 t[s]: 3.53 + FillingsUpdate: mu: +0.537169599 nElectrons: 16.000000 magneticMoment: [ Abs: 1.09915 Tot: +0.00000 ] +LCAOMinimize: Iter: 26 F: -78.2932054999219105 |grad|_K: 1.482e-04 alpha: 1.631e+00 linmin: 1.370e-03 cgtest: 1.140e-01 t[s]: 3.56 + FillingsUpdate: mu: +0.536770283 nElectrons: 16.000000 magneticMoment: [ Abs: 1.10061 Tot: +0.00000 ] +LCAOMinimize: Iter: 27 F: -78.2932072147143003 |grad|_K: 1.141e-04 alpha: 7.778e-01 linmin: -2.867e-03 cgtest: -2.785e-02 t[s]: 3.59 + FillingsUpdate: mu: +0.536689190 nElectrons: 16.000000 magneticMoment: [ Abs: 1.10146 Tot: +0.00000 ] +LCAOMinimize: Iter: 28 F: -78.2932083627234050 |grad|_K: 6.593e-05 alpha: 8.698e-01 linmin: 9.876e-04 cgtest: 7.183e-02 t[s]: 3.66 + FillingsUpdate: mu: +0.536865031 nElectrons: 16.000000 magneticMoment: [ Abs: 1.10102 Tot: +0.00000 ] +LCAOMinimize: Iter: 29 F: -78.2932085780217193 |grad|_K: 1.311e-05 alpha: 5.015e-01 linmin: 1.532e-03 cgtest: -9.686e-03 t[s]: 3.74 + FillingsUpdate: mu: +0.536876227 nElectrons: 16.000000 magneticMoment: [ Abs: 1.10093 Tot: +0.00000 ] +LCAOMinimize: Iter: 30 F: -78.2932085958524482 |grad|_K: 9.010e-06 alpha: 1.041e+00 linmin: 1.530e-04 cgtest: -5.203e-04 t[s]: 3.77 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 3.77 + + +Computing DFT-D3 correction: +# coordination-number Mg 16.175 +# coordination-number O 5.746 +# diagonal-C6 Mg 175.56 +# diagonal-C6 O 10.37 +EvdW_6 = -0.007298 +EvdW_8 = -0.007404 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.536876227 nElectrons: 16.000000 magneticMoment: [ Abs: 1.10093 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -78.293208595852420 |grad|_K: 5.391e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.431331269 nElectrons: 16.000000 magneticMoment: [ Abs: 1.15190 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.842 +ElecMinimize: Iter: 1 F: -78.413691027275135 |grad|_K: 3.109e-03 alpha: 4.300e-01 linmin: 3.270e-03 t[s]: 4.02 + FillingsUpdate: mu: +0.451531108 nElectrons: 16.000000 magneticMoment: [ Abs: 0.75881 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.43 +ElecMinimize: Iter: 2 F: -78.478233904435228 |grad|_K: 1.359e-03 alpha: 6.758e-01 linmin: -1.033e-02 t[s]: 4.10 + FillingsUpdate: mu: +0.466521195 nElectrons: 16.000000 magneticMoment: [ Abs: 0.53611 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.61 +ElecMinimize: Iter: 3 F: -78.487941078658992 |grad|_K: 9.276e-04 alpha: 5.119e-01 linmin: -1.134e-03 t[s]: 4.16 + FillingsUpdate: mu: +0.465139301 nElectrons: 16.000000 magneticMoment: [ Abs: 0.15754 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 2.35 +ElecMinimize: Iter: 4 F: -78.494195830317864 |grad|_K: 5.830e-04 alpha: 7.549e-01 linmin: 5.733e-03 t[s]: 4.19 + FillingsUpdate: mu: +0.463683904 nElectrons: 16.000000 magneticMoment: [ Abs: 0.05705 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 2.67 +ElecMinimize: Iter: 5 F: -78.495213319996111 |grad|_K: 3.067e-04 alpha: 3.108e-01 linmin: -1.783e-03 t[s]: 4.23 + FillingsUpdate: mu: +0.464097939 nElectrons: 16.000000 magneticMoment: [ Abs: 0.01865 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 2.37 +ElecMinimize: Iter: 6 F: -78.495605932688107 |grad|_K: 1.361e-04 alpha: 4.158e-01 linmin: 1.570e-03 t[s]: 4.26 + FillingsUpdate: mu: +0.464235795 nElectrons: 16.000000 magneticMoment: [ Abs: 0.01986 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 2.14 +ElecMinimize: Iter: 7 F: -78.495664440466768 |grad|_K: 9.760e-05 alpha: 3.276e-01 linmin: -2.945e-05 t[s]: 4.30 + FillingsUpdate: mu: +0.464106769 nElectrons: 16.000000 magneticMoment: [ Abs: 0.01194 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 3.08 +ElecMinimize: Iter: 8 F: -78.495715541242078 |grad|_K: 5.253e-05 alpha: 5.502e-01 linmin: 5.348e-05 t[s]: 4.33 + FillingsUpdate: mu: +0.464167582 nElectrons: 16.000000 magneticMoment: [ Abs: 0.00674 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 2.51 +ElecMinimize: Iter: 9 F: -78.495725292492224 |grad|_K: 3.502e-05 alpha: 3.632e-01 linmin: 3.676e-06 t[s]: 4.37 + FillingsUpdate: mu: +0.464206974 nElectrons: 16.000000 magneticMoment: [ Abs: 0.00206 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 2.94 +ElecMinimize: Iter: 10 F: -78.495729947499342 |grad|_K: 1.401e-05 alpha: 3.893e-01 linmin: -8.641e-05 t[s]: 4.40 + FillingsUpdate: mu: +0.464177989 nElectrons: 16.000000 magneticMoment: [ Abs: 0.00143 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 2.45 +ElecMinimize: Iter: 11 F: -78.495731024718594 |grad|_K: 1.119e-05 alpha: 5.626e-01 linmin: 9.495e-05 t[s]: 4.45 + FillingsUpdate: mu: +0.464195107 nElectrons: 16.000000 magneticMoment: [ Abs: 0.00134 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.62 +ElecMinimize: Iter: 12 F: -78.495731430779628 |grad|_K: 6.169e-06 alpha: 3.331e-01 linmin: 3.618e-08 t[s]: 4.49 + FillingsUpdate: mu: +0.464195849 nElectrons: 16.000000 magneticMoment: [ Abs: 0.00082 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.89 +ElecMinimize: Iter: 13 F: -78.495731628076470 |grad|_K: 3.196e-06 alpha: 5.319e-01 linmin: -9.715e-06 t[s]: 4.56 + FillingsUpdate: mu: +0.464181585 nElectrons: 16.000000 magneticMoment: [ Abs: 0.00048 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.75 +ElecMinimize: Iter: 14 F: -78.495731672155316 |grad|_K: 1.869e-06 alpha: 4.425e-01 linmin: -1.422e-06 t[s]: 4.60 + FillingsUpdate: mu: +0.464180124 nElectrons: 16.000000 magneticMoment: [ Abs: 0.00022 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.83 +ElecMinimize: Iter: 15 F: -78.495731688725286 |grad|_K: 1.128e-06 alpha: 4.866e-01 linmin: -3.457e-07 t[s]: 4.64 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.008e-09 + +Computing DFT-D3 correction: +# coordination-number Mg 16.175 +# coordination-number O 5.746 +# diagonal-C6 Mg 175.56 +# diagonal-C6 O 10.37 +EvdW_6 = -0.007298 +EvdW_8 = -0.007404 + +# Ionic positions in lattice coordinates: +ion Mg 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion O 0.500000000000000 0.500000000000000 0.500000000000000 1 + +# Forces in Lattice coordinates: +force Mg 0.000006225226710 0.000000871632480 0.000002396079136 1 +force O -0.000033408161945 -0.000010073272125 -0.000058735406993 1 + +# Energy components: + Eewald = -46.8501446481855339 + EH = 25.0374333903837041 + Eloc = -69.7707457778878961 + Enl = 9.1566741016528184 + EvdW = -0.0147018331033847 + Exc = -12.4437316527120654 + Exc_core = 0.0650446881831523 + KE = 16.3244400429439160 +------------------------------------- + Etot = -78.4957316887252858 + TS = 0.0000000000000001 +------------------------------------- + F = -78.4957316887252858 + +IonicMinimize: Iter: 0 F: -78.495731688725286 |grad|_K: 3.445e-06 t[s]: 4.87 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state Mg +1.055 +# magnetic-moments Mg +0.000 +# oxidation-state O -0.915 +# magnetic-moments O -0.000 + + +Dumping 'jdftx.fillings' ... done +Dumping 'jdftx.wfns' ... done +Dumping 'jdftx.d_tot' ... done +Dumping 'jdftx.eigenvals' ... done +End date and time: Mon Oct 21 18:31:02 2024 (Duration: 0-0:00:05.13) +Done! + +PROFILER: augmentDensityGrid 0.000314 +/- 0.000079 s, 200 calls, 0.062809 s total +PROFILER: augmentDensityGridGrad 0.005610 +/- 0.004357 s, 100 calls, 0.560971 s total +PROFILER: augmentDensitySpherical 0.000304 +/- 0.000069 s, 400 calls, 0.121649 s total +PROFILER: augmentDensitySphericalGrad 0.000320 +/- 0.000074 s, 208 calls, 0.066550 s total +PROFILER: augmentOverlap 0.000299 +/- 0.001281 s, 268 calls, 0.080114 s total +PROFILER: changeGrid 0.000040 +/- 0.000130 s, 404 calls, 0.016336 s total +PROFILER: ColumnBundle::randomize 0.000223 +/- 0.000002 s, 2 calls, 0.000447 s total +PROFILER: diagouterI 0.001583 +/- 0.007081 s, 200 calls, 0.316626 s total +PROFILER: EdensityAndVscloc 0.003899 +/- 0.005965 s, 101 calls, 0.393782 s total +PROFILER: EnlAndGrad 0.000293 +/- 0.000018 s, 140 calls, 0.040974 s total +PROFILER: ExCorrCommunication 0.000004 +/- 0.000004 s, 619 calls, 0.002621 s total +PROFILER: ExCorrFunctional 0.000092 +/- 0.000147 s, 105 calls, 0.009703 s total +PROFILER: ExCorrTotal 0.002207 +/- 0.001576 s, 105 calls, 0.231684 s total +PROFILER: Idag_DiagV_I 0.000862 +/- 0.000212 s, 102 calls, 0.087908 s total +PROFILER: inv(matrix) 0.000042 +/- 0.000006 s, 60 calls, 0.002522 s total +PROFILER: matrix::diagonalize 0.000243 +/- 0.001839 s, 300 calls, 0.072996 s total +PROFILER: matrix::set 0.000018 +/- 0.000162 s, 416 calls, 0.007677 s total +PROFILER: orthoMatrix(matrix) 0.001194 +/- 0.008026 s, 66 calls, 0.078802 s total +PROFILER: RadialFunctionR::transform 0.004000 +/- 0.000913 s, 94 calls, 0.375957 s total +PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.204510 +/- 0.025202 s, 3 calls, 0.613531 s total +PROFILER: WavefunctionDrag 0.002802 +/- 0.000000 s, 1 calls, 0.002802 s total +PROFILER: Y*M 0.000018 +/- 0.000004 s, 873 calls, 0.015654 s total +PROFILER: Y1^Y2 0.000095 +/- 0.000932 s, 494 calls, 0.046688 s total + +MEMUSAGE: ColumnBundle 0.000800 GB +MEMUSAGE: complexScalarFieldTilde 0.000206 GB +MEMUSAGE: IndexArrays 0.000016 GB +MEMUSAGE: matrix 0.002368 GB +MEMUSAGE: misc 0.000203 GB +MEMUSAGE: ScalarField 0.004416 GB +MEMUSAGE: ScalarFieldTilde 0.001577 GB +MEMUSAGE: Total 0.006642 GB diff --git a/tests/files/io/jdftx/tmp/empty.txt b/tests/files/io/jdftx/tmp/empty.txt new file mode 100644 index 00000000000..6acb82af3e8 --- /dev/null +++ b/tests/files/io/jdftx/tmp/empty.txt @@ -0,0 +1 @@ +I am here to let github add this directory. \ No newline at end of file From 20139fb7296b5fb4d8b905ea3e54158d363a40f8 Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Thu, 21 Nov 2024 18:43:20 -0700 Subject: [PATCH 05/18] update from master --- src/pymatgen/io/jdftx/_output_utils.py | 53 -------------------------- tests/io/jdftx/test_output_utils.py | 40 +------------------ 2 files changed, 1 insertion(+), 92 deletions(-) diff --git a/src/pymatgen/io/jdftx/_output_utils.py b/src/pymatgen/io/jdftx/_output_utils.py index 5fab4e41851..ad6e86d9a55 100644 --- a/src/pymatgen/io/jdftx/_output_utils.py +++ b/src/pymatgen/io/jdftx/_output_utils.py @@ -83,59 +83,6 @@ def read_outfile_slices(file_name: str) -> list[list[str]]: return texts -def multi_hasattr(varbase: Any, varname: str): - """Check if object has an attribute (capable of nesting with . splits). - - Check if object has an attribute (capable of nesting with . splits). - - Parameters - ---------- - varbase - Object to check. - varname - Attribute to check for. - - Returns - ------- - bool - Whether the object has the attribute. - """ - varlist = varname.split(".") - for i, var in enumerate(varlist): - if i == len(varlist) - 1: - return hasattr(varbase, var) - if hasattr(varbase, var): - varbase = getattr(varbase, var) - else: - return False - return None - - -def multi_getattr(varbase: Any, varname: str): - """Check if object has an attribute (capable of nesting with . splits). - - Check if object has an attribute (capable of nesting with . splits). - - Parameters - ---------- - varbase - Object to check. - varname - Attribute to check for. - - Returns - ------- - Any - Attribute of the object. - """ - if not multi_hasattr(varbase, varname): - raise AttributeError(f"{varbase} does not have attribute {varname}") - varlist = varname.split(".") - for var in varlist: - varbase = getattr(varbase, var) - return varbase - - def _brkt_list_of_3_to_nparray(line: str) -> np.ndarray: """Return 3x1 numpy array. diff --git a/tests/io/jdftx/test_output_utils.py b/tests/io/jdftx/test_output_utils.py index e4178eadf7c..0927ec33472 100644 --- a/tests/io/jdftx/test_output_utils.py +++ b/tests/io/jdftx/test_output_utils.py @@ -2,7 +2,7 @@ import pytest -from pymatgen.io.jdftx._output_utils import find_first_range_key, get_start_lines, multi_getattr, multi_hasattr +from pymatgen.io.jdftx._output_utils import find_first_range_key, get_start_lines from pymatgen.io.jdftx.joutstructures import _get_joutstructures_start_idx @@ -35,41 +35,3 @@ def test_get_joutstructures_start_idx(): assert _get_joutstructures_start_idx(["ken", "barbie"], out_slice_start_flag=start_flag) == 1 assert _get_joutstructures_start_idx(["barbie", "ken"], out_slice_start_flag=start_flag) == 0 assert _get_joutstructures_start_idx(["ken", "ken"], out_slice_start_flag=start_flag) is None - - -def test_multihasattr(): - class A: - def __init__(self): - self.v1: int = 1 - - class B: - def __init__(self): - self.a = A() - self.v2: int = 2 - - a = A() - b = B() - assert multi_hasattr(a, "v1") - assert multi_hasattr(b, "a") - assert multi_hasattr(b, "a.v1") - assert not multi_hasattr(b, "a.v2") - assert not multi_hasattr(b, "v1") - - -def test_multigetattr(): - class A: - def __init__(self): - self.v1: int = 1 - - class B: - def __init__(self): - self.a = A() - self.v2: int = 2 - - a = A() - b = B() - assert multi_getattr(a, "v1") == 1 - assert multi_getattr(b, "v2") == 2 - assert multi_getattr(b, "a.v1") == 1 - with pytest.raises(AttributeError): - multi_getattr(b, "v1") From 502d587abaace486852cc5ae2cfa6e370492414f Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Fri, 22 Nov 2024 13:29:37 -0700 Subject: [PATCH 06/18] changing enumeration of valence electrons (the `valences` method does not exactly what I thought it did. I still think its a helpful function to have but not what I need here) --- src/pymatgen/io/jdftx/jdftxoutfileslice.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/pymatgen/io/jdftx/jdftxoutfileslice.py b/src/pymatgen/io/jdftx/jdftxoutfileslice.py index eb01f835dca..5a466c83ef6 100644 --- a/src/pymatgen/io/jdftx/jdftxoutfileslice.py +++ b/src/pymatgen/io/jdftx/jdftxoutfileslice.py @@ -951,7 +951,12 @@ def _set_pseudo_vars_t1(self, text: list[str]) -> None: # Explicit zipping due to pre-commit in three lines below element_total_electrons = np.array([total_elec_dict[x] for x in self.atom_elements]) pmg_elements = [Element(x) for x in self.atom_elements] - element_valence_electrons = np.array([np.sum(np.array([v[1] for v in el.valences])) for el in pmg_elements]) + element_valence_electrons = np.array( + [ + np.sum(np.array([int(v[2:]) for v in el.electronic_structure.split(".") if "]" not in v])) + for el in pmg_elements + ] + ) element_semicore_electrons = element_total_electrons - element_valence_electrons self.total_electrons_uncharged = np.sum(element_total_electrons) self.valence_electrons_uncharged = np.sum(element_valence_electrons) From 4816d65a498aed4e307c0e1a3e8e98dab95d569a Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Mon, 25 Nov 2024 18:07:30 -0700 Subject: [PATCH 07/18] added "to_dict" method to JDFTXOutfile --- src/pymatgen/io/jdftx/outputs.py | 63 ++++++++++++++++++++++++++++++++ tests/io/jdftx/test_repr_out.py | 27 ++++++++++++-- 2 files changed, 87 insertions(+), 3 deletions(-) diff --git a/src/pymatgen/io/jdftx/outputs.py b/src/pymatgen/io/jdftx/outputs.py index f24b4e0e491..b02bf331672 100644 --- a/src/pymatgen/io/jdftx/outputs.py +++ b/src/pymatgen/io/jdftx/outputs.py @@ -23,6 +23,8 @@ class is written. import numpy as np + from pymatgen.core.structure import Structure + from pymatgen.core.trajectory import Trajectory from pymatgen.io.jdftx.jelstep import JElSteps from pymatgen.io.jdftx.jminsettings import ( JMinSettingsElectronic, @@ -102,6 +104,7 @@ class JDFTXOutfile: is_metal (bool): True if fillings of homo and lumo band-states are off-set by 1 and 0 by at least an arbitrary tolerance of 0.01 (ie 1 - 0.015 and 0.012 for homo/lumo fillings would be metallic, while 1-0.001 and 0 would not be). (Only available if eigstats was dumped). + is_converged (bool): True if most recent SCF cycle converged (and geom forces converged is calc is geom_opt) etype (str): String representation of total energy-type of system. Commonly "G" (grand-canonical potential) for GC calculations, and "F" for canonical (fixed electron count) calculations. broadening_type (str): Type of broadening for electronic filling about Fermi-level requested. Either "Fermi", @@ -135,6 +138,8 @@ class JDFTXOutfile: atom_coords_initial (list[list[float]]): The initial atomic coordinates of the most recent JDFTx call. atom_coords_final (list[list[float]]): The final atomic coordinates of the most recent JDFTx call. atom_coords (list[list[float]]): The atomic coordinates of the most recent JDFTx call. + structure (Structure): The updated pymatgen Structure object of the most recent JDFTx call. + trajectory (Trajectory): The Trajectory object of the most recent JDFTx call. has_solvation (bool): True if the most recent JDFTx call included a solvation calculation. fluid (str): The fluid used in the most recent JDFTx call. is_gc (bool): True if the most recent slice is a grand canonical calculation. @@ -197,6 +202,22 @@ def from_file(cls, file_path: str | Path, is_bgw: bool = False, none_slice_on_er ] return cls(slices=slices) + def to_dict(self) -> dict: + """ + Convert the JDFTXOutfile object to a dictionary. + + Returns: + dict: A dictionary representation of the JDFTXOutfile object. + """ + dct = {} + for fld in self.__dataclass_fields__: + value = getattr(self, fld) + dct[fld] = value + + for name, _obj in inspect.getmembers(type(self), lambda o: isinstance(o, property)): + dct[name] = getattr(self, name) + return dct + ########################################################################### # Properties inherited from most recent JDFTXOutfileSlice ########################################################################### @@ -573,6 +594,18 @@ def is_metal(self) -> bool | None: return self.slices[-1].is_metal raise AttributeError("Property is_metal inaccessible due to empty slices class field") + @property + def is_converged(self) -> bool | None: + """Return True if calculation converged. + + Returns: + bool: True if the electronic and geometric optimization have converged (or only the former if a single-point + calculation). + """ + if len(self.slices): + return self.slices[-1].is_converged + raise AttributeError("Property is_converged inaccessible due to empty slices class field") + @property def etype(self) -> str | None: """ @@ -909,6 +942,36 @@ def atom_coords(self) -> list[list[float]]: return self.slices[-1].atom_coords raise AttributeError("Property atom_coords inaccessible due to empty slices class field") + @property + def structure(self) -> Structure: + """ + Returns the structure from the most recent JOutStructure. + + Returns: + Structure: The structure from the most recent JOutStructure. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].structure + raise AttributeError("Property structure inaccessible due to empty slices class field") + + @property + def trajectory(self) -> Trajectory: + """ + Returns the trajectory from the most recent JOutStructure. + + Returns: + Trajectory: The trajectory from the most recent JOutStructure. + + Raises: + AttributeError: If the slices class field is empty. + """ + if len(self.slices): + return self.slices[-1].trajectory + raise AttributeError("Property trajectory inaccessible due to empty slices class field") + @property def has_solvation(self) -> bool: """ diff --git a/tests/io/jdftx/test_repr_out.py b/tests/io/jdftx/test_repr_out.py index d3aaa3888d1..e7ca1102c37 100644 --- a/tests/io/jdftx/test_repr_out.py +++ b/tests/io/jdftx/test_repr_out.py @@ -18,7 +18,7 @@ @pytest.mark.parametrize( ("init_meth", "init_var", "add_checks"), [ - (JDFTXOutfile, example_sp_outfile_path, lambda dir_repr: None), + (lambda x: JDFTXOutfile.from_file(x), example_sp_outfile_path, lambda dir_repr: None), (JDFTXOutfileSlice._from_out_slice, ex_outfileslice1, lambda dir_repr: None), (lambda x: JOutStructures._from_out_slice(x, opt_type="lattice"), ex_outfileslice1, lambda dir_repr: None), (lambda x: JOutStructure._from_text_slice(x, opt_type="lattice"), ex_jstruc_slice1, lambda dir_repr: None), @@ -39,7 +39,7 @@ def test_dir_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> N @pytest.mark.parametrize( ("init_meth", "init_var", "add_checks"), [ - (JDFTXOutfile, example_sp_outfile_path, lambda dir_repr: None), + (lambda x: JDFTXOutfile.from_file(x), example_sp_outfile_path, lambda dir_repr: None), (JDFTXOutfileSlice._from_out_slice, ex_outfileslice1, lambda dir_repr: None), (lambda x: JOutStructures._from_out_slice(x, opt_type="lattice"), ex_outfileslice1, lambda dir_repr: None), (lambda x: JOutStructure._from_text_slice(x, opt_type="lattice"), ex_jstruc_slice1, lambda dir_repr: None), @@ -60,7 +60,7 @@ def test_repr_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> @pytest.mark.parametrize( ("init_meth", "init_var", "add_checks"), [ - (JDFTXOutfile, example_sp_outfile_path, lambda dir_repr: None), + (lambda x: JDFTXOutfile.from_file(x), example_sp_outfile_path, lambda dir_repr: None), (JDFTXOutfileSlice._from_out_slice, ex_outfileslice1, lambda dir_repr: None), (lambda x: JOutStructures._from_out_slice(x, opt_type="lattice"), ex_outfileslice1, lambda dir_repr: None), (lambda x: JOutStructure._from_text_slice(x, opt_type="lattice"), ex_jstruc_slice1, lambda dir_repr: None), @@ -76,3 +76,24 @@ def test_str_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> N strrable = init_meth(init_var) str_repr = str(strrable) add_checks(str_repr) + + +@pytest.mark.parametrize( + ("init_meth", "init_var", "add_checks"), + [ + (lambda x: JDFTXOutfile.from_file(x), example_sp_outfile_path, lambda dir_repr: None), + # (JDFTXOutfileSlice._from_out_slice, ex_outfileslice1, lambda dir_repr: None), + # (lambda x: JOutStructures._from_out_slice(x, opt_type="lattice"), ex_outfileslice1, lambda dir_repr: None), + # (lambda x: JOutStructure._from_text_slice(x, opt_type="lattice"), ex_jstruc_slice1, lambda dir_repr: None), + # (lambda x: JElStep._from_lines_collect(x, "ElecMinimize", "F"), ex_jstep_lines1, lambda dir_repr: None), + # ( + # lambda x: JElSteps._from_text_slice(x, opt_type="ElecMinimize", etype="F"), + # [line for exl in [ex_jstep_lines1, ex_jstep_lines2] for line in exl], + # lambda dir_repr: None, + # ), + ], +) +def test_dict_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> None: + dictable = init_meth(init_var) + dict_repr = dictable.to_dict() + add_checks(dict_repr) From 1ce7200d779377ca5a068ff58953527b4bac01b9 Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Mon, 25 Nov 2024 18:09:56 -0700 Subject: [PATCH 08/18] adding `JDFTXOutfileSlice` to "test_dict_repr" in "test_repr_out.py" --- tests/io/jdftx/test_repr_out.py | 10 +--------- 1 file changed, 1 insertion(+), 9 deletions(-) diff --git a/tests/io/jdftx/test_repr_out.py b/tests/io/jdftx/test_repr_out.py index e7ca1102c37..29b2790853f 100644 --- a/tests/io/jdftx/test_repr_out.py +++ b/tests/io/jdftx/test_repr_out.py @@ -82,15 +82,7 @@ def test_str_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> N ("init_meth", "init_var", "add_checks"), [ (lambda x: JDFTXOutfile.from_file(x), example_sp_outfile_path, lambda dir_repr: None), - # (JDFTXOutfileSlice._from_out_slice, ex_outfileslice1, lambda dir_repr: None), - # (lambda x: JOutStructures._from_out_slice(x, opt_type="lattice"), ex_outfileslice1, lambda dir_repr: None), - # (lambda x: JOutStructure._from_text_slice(x, opt_type="lattice"), ex_jstruc_slice1, lambda dir_repr: None), - # (lambda x: JElStep._from_lines_collect(x, "ElecMinimize", "F"), ex_jstep_lines1, lambda dir_repr: None), - # ( - # lambda x: JElSteps._from_text_slice(x, opt_type="ElecMinimize", etype="F"), - # [line for exl in [ex_jstep_lines1, ex_jstep_lines2] for line in exl], - # lambda dir_repr: None, - # ), + (JDFTXOutfileSlice._from_out_slice, ex_outfileslice1, lambda dir_repr: None), ], ) def test_dict_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> None: From 09ee43d70db90e696c432ace43ca9a4d2061f155 Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Mon, 25 Nov 2024 18:15:33 -0700 Subject: [PATCH 09/18] removing fatal error from retrieving t_s from a JOutStructure that is None --- src/pymatgen/io/jdftx/joutstructures.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/pymatgen/io/jdftx/joutstructures.py b/src/pymatgen/io/jdftx/joutstructures.py index b3b329ce628..dd6881ecace 100644 --- a/src/pymatgen/io/jdftx/joutstructures.py +++ b/src/pymatgen/io/jdftx/joutstructures.py @@ -88,10 +88,8 @@ def t_s(self) -> float | None: if len(self): if (self.opt_type in ["single point", None]) and (isinstance(self[-1].elecmindata[-1].t_s, float)): self._t_s = self[-1].elecmindata[-1].t_s - elif isinstance(self[-1].t_s, float): - self._t_s = self[-1].t_s else: - raise AttributeError("t_s not set in most recent JOutStructure") + self._t_s = self[-1].t_s return self._t_s ########################################################################### From aa529b04b4b95b1b21fe6d405f6ca6f6d607f022 Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Tue, 26 Nov 2024 16:33:47 -0700 Subject: [PATCH 10/18] Correction for ruff - PLC0206 (Extracting value from dictionary without calling `.items()`) - This does not appear in my local pre-commit (which I believe is running correctly) but started causing the "lint" action to fail starting around 11/22 (along with other failures from unrelated pre-existing parts of pymatgen) --- src/pymatgen/io/jdftx/joutstructure.py | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/src/pymatgen/io/jdftx/joutstructure.py b/src/pymatgen/io/jdftx/joutstructure.py index fc255719f17..5bfe50ac0e4 100644 --- a/src/pymatgen/io/jdftx/joutstructure.py +++ b/src/pymatgen/io/jdftx/joutstructure.py @@ -336,8 +336,7 @@ def _gather_line_collections(self, line_collections: dict, text_slice: list[str] """ for line in text_slice: read_line = False - for line_type in line_collections: - sdict = line_collections[line_type] + for sdict in line_collections.values(): if sdict["collecting"]: lines, getting, got = self._collect_generic_line(line, sdict["lines"]) sdict["lines"] = lines @@ -346,10 +345,10 @@ def _gather_line_collections(self, line_collections: dict, text_slice: list[str] read_line = True break if not read_line: - for line_type in line_collections: - if (not line_collections[line_type]["collected"]) and self._is_generic_start_line(line, line_type): - line_collections[line_type]["collecting"] = True - line_collections[line_type]["lines"].append(line) + for line_type, sdict in line_collections.items(): + if (not sdict["collected"]) and self._is_generic_start_line(line, line_type): + sdict["collecting"] = True + sdict["lines"].append(line) break return line_collections From ccf6244138b4b97cc8b57ec6d6e6c0a41dbbb52d Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Mon, 2 Dec 2024 22:07:16 -0700 Subject: [PATCH 11/18] We found some weird behavior when trying to export the JDFTXOutfile object to a mongo-db. A lot of the mystery in this output module was in how properties were being forced into memory through getattr, so here all properties are now attributes set up in post_init , get getatr is no longer explicitly defined (this also takes up a lot less lines to make reviewing easier). The only exception is charges and magnetic_moments for JOutStructure --- src/pymatgen/io/jdftx/jdftxoutfileslice.py | 506 ++------ src/pymatgen/io/jdftx/jelstep.py | 381 +++--- src/pymatgen/io/jdftx/joutstructure.py | 239 ++-- src/pymatgen/io/jdftx/joutstructures.py | 762 ++++------- src/pymatgen/io/jdftx/outputs.py | 1318 +++----------------- tests/io/jdftx/conftest.py | 11 +- tests/io/jdftx/test_jdftxoutfileslice.py | 19 +- 7 files changed, 850 insertions(+), 2386 deletions(-) diff --git a/src/pymatgen/io/jdftx/jdftxoutfileslice.py b/src/pymatgen/io/jdftx/jdftxoutfileslice.py index 5a466c83ef6..5976598ccc2 100644 --- a/src/pymatgen/io/jdftx/jdftxoutfileslice.py +++ b/src/pymatgen/io/jdftx/jdftxoutfileslice.py @@ -2,8 +2,6 @@ This module defines the JDFTxOutfileSlice class, which is used to read and process a JDFTx out file. - -@mkhorton - This file is ready to review """ from __future__ import annotations @@ -12,7 +10,7 @@ import math import pprint from dataclasses import dataclass -from typing import TYPE_CHECKING, Any, ClassVar +from typing import TYPE_CHECKING, ClassVar import numpy as np @@ -134,7 +132,7 @@ class JDFTXOutfileSlice: Properties: t_s (float | None): The total time in seconds for the calculation. - is_converged (bool | None): True if calculation converged. + converged (bool | None): True if calculation converged. trajectory (Trajectory): pymatgen Trajectory object containing intermediate Structure's of outfile slice calculation. electronic_output (dict): Dictionary with all relevant electronic information dumped from an eigstats log. @@ -254,261 +252,34 @@ class JDFTXOutfileSlice: has_parsable_pseudo: bool = False _total_electrons_backup: int | None = None + total_electrons: float | None = None _mu_backup: int | None = None - @property - def t_s(self) -> float | None: - """Return the total time in seconds for the calculation. - - Returns: - float: The total time in seconds for the calculation. - """ - t_s = None - if self.jstrucs: - t_s = self.jstrucs.t_s - return t_s - - @property - def is_converged(self) -> bool | None: - """Return True if calculation converged. - - Returns: - bool: True if the electronic and geometric optimization have converged (or only the former if a single-point - calculation). - """ - if self.jstrucs is None: - return None - converged = self.jstrucs.elec_converged - if self.geom_opt: - converged = converged and self.jstrucs.geom_converged - return converged - - @property - def trajectory(self) -> Trajectory: - """Return pymatgen trajectory object. - - Returns: - Trajectory: pymatgen Trajectory object containing intermediate Structure's of outfile slice calculation. - """ - constant_lattice = False - if self.jsettings_lattice is not None: - if "niterations" in self.jsettings_lattice.params: - constant_lattice = int(self.jsettings_lattice.params["niterations"]) == 0 - else: - raise ValueError("Unknown issue due to partial initialization of settings objects.") - return Trajectory.from_structures(structures=self.jstrucs, constant_lattice=constant_lattice) - - @property - def electronic_output(self) -> dict: - """Return a dictionary with all relevant electronic information. - - Returns: - dict: Dictionary with values corresponding to these keys in _electronic_output field. - """ - dct = {} - for field in self.__dataclass_fields__: - if field in self._electronic_output: - value = getattr(self, field) - dct[field] = value - return dct - - @property - def structure(self) -> Structure: - """Return calculation result as pymatgen Structure. - - Returns: - Structure: pymatgen Structure object. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs[-1] - raise AttributeError("Property structure inaccessible due to empty jstrucs class field") - - ########################################################################### - # Properties inherited directly from jstrucs - ########################################################################### - - @property - def eopt_type(self) -> str | None: - """ - Return eopt_type from most recent JOutStructure. - - Returns: - str | None: eopt_type from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.eopt_type - raise AttributeError("Property eopt_type inaccessible due to empty jstrucs class field") - - @property - def elecmindata(self) -> JElSteps: - """Return elecmindata from most recent JOutStructure. - - Returns: - JElSteps: elecmindata from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.elecmindata - raise AttributeError("Property elecmindata inaccessible due to empty jstrucs class field") - - @property - def stress(self) -> np.ndarray | None: - """Return stress from most recent JOutStructure. - - Returns: - np.ndarray | None: stress from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.stress - raise AttributeError("Property stress inaccessible due to empty jstrucs class field") - - @property - def strain(self) -> np.ndarray | None: - """Return strain from most recent JOutStructure. - - Returns: - np.ndarray | None: strain from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.strain - raise AttributeError("Property strain inaccessible due to empty jstrucs class field") - - @property - def nstep(self) -> int | None: - """Return (geometric) nstep from most recent JOutStructure. - - Returns: - int | None: (geometric) nstep from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.nstep - raise AttributeError("Property nstep inaccessible due to empty jstrucs class field") - - @property - def e(self) -> float | None: - """Return E from most recent JOutStructure. - - Returns: - float | None: E from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.e - raise AttributeError("Property e inaccessible due to empty jstrucs class field") - - @property - def grad_k(self) -> float | None: - """Return (geometric) grad_k from most recent JOutStructure. - - Returns: - float | None: (geometric) grad_k from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.grad_k - raise AttributeError("Property grad_k inaccessible due to empty jstrucs class field") - - @property - def alpha(self) -> float | None: - """Return (geometric) alpha from most recent JOutStructure. - - Returns: - float | None: (geometric) alpha from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.alpha - raise AttributeError("Property alpha inaccessible due to empty jstrucs class field") - - @property - def linmin(self) -> float | None: - """Return (geometric) linmin from most recent JOutStructure. - - Returns: - float | None: (geometric) linmin from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.linmin - raise AttributeError("Property linmin inaccessible due to empty jstrucs class field") - - @property - def nelectrons(self) -> float | None: - """Return nelectrons from most recent JOutStructure. - - Returns: - float | None: nelectrons from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.nelectrons - raise AttributeError("Property nelectrons inaccessible due to empty jstrucs class field") - - @property - def abs_magneticmoment(self) -> float | None: - """Return abs_magneticmoment from most recent JOutStructure. - - Returns: - float | None: abs_magneticmoment from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.abs_magneticmoment - raise AttributeError("Property abs_magneticmoment inaccessible due to empty jstrucs class field") - - @property - def tot_magneticmoment(self) -> float | None: - """Return tot_magneticmoment from most recent JOutStructure. - - Returns: - float | None: tot_magneticmoment from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.tot_magneticmoment - raise AttributeError("Property tot_magneticmoment inaccessible due to empty jstrucs class field") - - @property - def mu(self) -> float | None: - """Return mu from most recent JOutStructure. (Equivalent to efermi) - - Returns: - float | None: mu from most recent JOutStructure. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ + t_s: float | None = None + converged: bool | None = None + structure: Structure | None = None + trajectory: Trajectory | None = None + electronic_output: dict | None = None + eopt_type: str | None = None + elecmindata: JElSteps | None = None + stress: np.ndarray | None = None + strain: np.ndarray | None = None + nstep: int | None = None + e: float | None = None + grad_k: float | None = None + alpha: float | None = None + linmin: float | None = None + abs_magneticmoment: float | None = None + tot_magneticmoment: float | None = None + mu: float | None = None + elec_nstep: int | None = None + elec_e: float | None = None + elec_grad_k: float | None = None + elec_alpha: float | None = None + elec_linmin: float | None = None + + def _get_mu(self) -> None | float: + """Sets mu from most recent JOutStructure. (Equivalent to efermi)""" _mu = None if self.jstrucs is not None: _mu = self.jstrucs.mu @@ -516,81 +287,6 @@ def mu(self) -> float | None: _mu = self._mu_backup return _mu - ########################################################################### - # Electronic properties inherited from most recent JElSteps with symbol - # disambiguation. - ########################################################################### - - @property - def elec_nstep(self) -> int | None: - """Return the most recent electronic iteration. - - Returns: - int: The most recent electronic iteration. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.elec_nstep - raise AttributeError("Property elec_nstep inaccessible due to empty jstrucs class field") - - @property - def elec_e(self) -> float | None: - """Return the most recent electronic energy. - - Returns: - float: The most recent electronic energy. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.elec_e - raise AttributeError("Property elec_e inaccessible due to empty jstrucs class field") - - @property - def elec_grad_k(self) -> float | None: - """Return the most recent electronic grad_k. - - Returns: - float: The most recent electronic grad_k. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.elec_grad_k - raise AttributeError("Property elec_grad_k inaccessible due to empty jstrucs class field") - - @property - def elec_alpha(self) -> float | None: - """Return the most recent electronic alpha. - - Returns: - float: The most recent electronic alpha. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.elec_alpha - raise AttributeError("Property elec_alpha inaccessible due to empty jstrucs class field") - - @property - def elec_linmin(self) -> float | None: - """Return the most recent electronic linmin. - - Returns: - float: The most recent electronic linmin. - - Raises: - AttributeError: If the jstrucs class field is empty. - """ - if self.jstrucs is not None: - return self.jstrucs.elec_linmin - raise AttributeError("Property elec_linmin inaccessible due to empty jstrucs class field") - ########################################################################### # Creation methods ########################################################################### @@ -652,6 +348,7 @@ def _from_out_slice_init_all(self, text: list[str]) -> None: self._set_fluid(text) self._set_nbands(text) self._set_atom_vars(text) + self._set_total_electrons() self._set_pseudo_vars(text) self._set_lattice_vars(text) self.has_solvation = self._check_solvation() @@ -660,6 +357,70 @@ def _from_out_slice_init_all(self, text: list[str]) -> None: self.is_gc = key_exists("target-mu", text) self._set_ecomponents(text) + # Previously were properties, but are now set as attributes + self._from_out_slice_init_all_post_init() + + def _set_t_s(self) -> None: + """Return the total time in seconds for the calculation. + + Returns: + float: The total time in seconds for the calculation. + """ + _t_s = None + if self.jstrucs: + _t_s = self.jstrucs.t_s + self.t_s = _t_s + + def _set_converged(self) -> None: + """Return True if calculation converged. + + Returns: + bool: True if the electronic and geometric optimization have converged (or only the former if a single-point + calculation). + """ + if self.jstrucs is None: + return + converged = self.jstrucs.elec_converged + if self.geom_opt: + converged = converged and self.jstrucs.geom_converged + self.converged = converged + + def _set_trajectory(self) -> Trajectory: + """Return pymatgen trajectory object. + + Returns: + Trajectory: pymatgen Trajectory object containing intermediate Structure's of outfile slice calculation. + """ + constant_lattice = False + if self.jsettings_lattice is not None: + if "niterations" in self.jsettings_lattice.params: + constant_lattice = int(self.jsettings_lattice.params["niterations"]) == 0 + else: + raise ValueError("Unknown issue due to partial initialization of settings objects.") + self.trajectory = Trajectory.from_structures(structures=self.jstrucs, constant_lattice=constant_lattice) + + def _set_electronic_output(self) -> None: + """Return a dictionary with all relevant electronic information. + + Returns: + dict: Dictionary with values corresponding to these keys in _electronic_output field. + """ + dct = {} + for field in self._electronic_output: + if field in self.__dataclass_fields__: + value = getattr(self, field) + dct[field] = value + self.electronic_output = dct + + def _from_out_slice_init_all_post_init(self) -> None: + """Post init for running at end of "_from_out_slice_init_all" method. + + Sets class variables previously defined as properties. + """ + self._set_t_s() + self._set_converged() + self._set_electronic_output() + def _get_xc_func(self, text: list[str]) -> str | None: """Get the exchange-correlation functional used in the calculation. @@ -882,7 +643,9 @@ def _set_eigvars(self, text: list[str]) -> None: self.lumo = eigstats["lumo"] self.emax = eigstats["emax"] self.egap = eigstats["egap"] - if (not self.has_eigstats) and (self.mu is not None): + if self.efermi is None: + if self.mu is None: + self.mu = self._get_mu() self.efermi = self.mu def _get_pp_type(self, text: list[str]) -> str | None: @@ -1069,7 +832,7 @@ def _set_geomopt_vars(self, text: list[str]) -> None: def _set_jstrucs(self, text: list[str]) -> None: """Set the jstrucs class variable. - Set the JStructures object to jstrucs from the out file text. + Set the JStructures object to jstrucs from the out file text and all class attributes initialized from jstrucs. Args: text (list[str]): Output of read_file for out file. @@ -1077,6 +840,26 @@ def _set_jstrucs(self, text: list[str]) -> None: self.jstrucs = JOutStructures._from_out_slice(text, opt_type=self.geom_opt_type) if self.etype is None: self.etype = self.jstrucs[-1].etype + if self.jstrucs is not None: + self._set_trajectory() + self.mu = self._get_mu() + self.structure = self.jstrucs[-1] + self.eopt_type = self.jstrucs.eopt_type + self.elecmindata = self.jstrucs.elecmindata + self.stress = self.jstrucs.stress + self.strain = self.jstrucs.strain + self.nstep = self.jstrucs.nstep + self.e = self.jstrucs.e + self.grad_k = self.jstrucs.grad_k + self.alpha = self.jstrucs.alpha + self.linmin = self.jstrucs.linmin + self.abs_magneticmoment = self.jstrucs.abs_magneticmoment + self.tot_magneticmoment = self.jstrucs.tot_magneticmoment + self.elec_nstep = self.jstrucs.elec_nstep + self.elec_e = self.jstrucs.elec_e + self.elec_grad_k = self.jstrucs.elec_grad_k + self.elec_alpha = self.jstrucs.elec_alpha + self.elec_linmin = self.jstrucs.elec_linmin def _set_backup_vars(self, text: list[str]) -> None: """Set backups for important variables. @@ -1174,13 +957,8 @@ def _set_fluid(self, text: list[str]) -> None: line = find_first_range_key("fluid ", text) self.fluid = text[line[0]].split()[1] - @property - def total_electrons(self) -> float | None: - """Return total_electrons from most recent JOutStructure. - - Returns: - float | None: Total electrons from most recent JOutStructure. - """ + def _set_total_electrons(self) -> None: + """Sets total_electrons from most recent JOutStructure.""" tot_elec = None if self.jstrucs is not None: _tot_elec = self.jstrucs.nelectrons @@ -1188,7 +966,7 @@ def total_electrons(self) -> float | None: tot_elec = _tot_elec if (tot_elec is None) and (self._total_electrons_backup is not None): tot_elec = self._total_electrons_backup - return tot_elec + self.total_electrons = tot_elec def _set_nbands(self, text: list[str]) -> None: """Set the Nbands class variable. @@ -1344,45 +1122,15 @@ def to_dict(self) -> dict: dict: JDFTXOutfileSlice in dictionary format. """ dct = {} - for field in self.__dataclass_fields__: - value = getattr(self, field) - dct[field] = value - - for name, _obj in inspect.getmembers(type(self), lambda o: isinstance(o, property)): - dct[name] = getattr(self, name) + for fld in self.__dataclass_fields__: + value = getattr(self, fld) + if hasattr(value, "to_dict"): + dct[fld] = value.to_dict() + else: + dct[fld] = value return dct - # This method is likely never going to be called as all (currently existing) - # attributes of the most recent slice are explicitly defined as a class - # property. However, it is included to reduce the likelihood of errors - # upon future changes to downstream code. - def __getattr__(self, name: str) -> Any: - """Return attribute value. - - Args: - name (str): The name of the attribute. - - Returns: - Any: The value of the attribute. - - Raises: - AttributeError: If the attribute is not found. - """ - if name in self.__dict__: - return self.__dict__[name] - - # Check if the attribute is a property of the class - for cls in inspect.getmro(self.__class__): - if name in cls.__dict__ and isinstance(cls.__dict__[name], property): - return cls.__dict__[name].__get__(self) - - # Check if the attribute is in self.jstrucs - if hasattr(self.jstrucs, name): - return getattr(self.jstrucs, name) - - # If the attribute is not found in either, raise an AttributeError - raise AttributeError(f"{self.__class__.__name__} not found: {name}") - + # TODO: Re-do this now that there are no properties def __repr__(self) -> str: """Return string representation. diff --git a/src/pymatgen/io/jdftx/jelstep.py b/src/pymatgen/io/jdftx/jelstep.py index 3ce545adbf7..942019d8738 100644 --- a/src/pymatgen/io/jdftx/jelstep.py +++ b/src/pymatgen/io/jdftx/jelstep.py @@ -1,17 +1,14 @@ """Module for parsing single SCF step from JDFTx. This module contains the JElStep class for parsing single SCF step from a JDFTx out file. - -@mkhorton - this file is ready to review. """ from __future__ import annotations -import inspect import pprint import warnings from dataclasses import dataclass, field -from typing import Any, ClassVar +from typing import Any from pymatgen.core.units import Ha_to_eV from pymatgen.io.jdftx._output_utils import get_colon_var_t1 @@ -37,7 +34,7 @@ class JElStep: alpha (float | None): The step length. linmin (float | None): Normalized line minimization direction / energy gradient projection (-1 for perfectly opposite, 1 for perfectly aligned). - t_s (float | None): Time in seconds for the SCF step. + t_s (float | None): Time elapsed from beginning of JDFTx calculation. mu (float | None): The chemical potential in eV. nelectrons (float | None): The number of electrons. abs_magneticmoment (float | None): The absolute magnetic moment. @@ -219,6 +216,21 @@ def _set_nelectrons(self, fillings_line: str) -> None: """ self.nelectrons = get_colon_var_t1(fillings_line, "nElectrons: ") + def to_dict(self) -> dict: + """Return dictionary representation of JElStep object. + + Returns: + dict: Dictionary representation of JElStep object. + """ + dct = {} + for fld in self.__dataclass_fields__: + value = getattr(self, fld) + if hasattr(value, "to_dict"): + dct[fld] = value.to_dict() + else: + dct[fld] = value + return dct + def __str__(self) -> str: """ Return string representation of JElStep object. @@ -229,6 +241,20 @@ def __str__(self) -> str: return pprint.pformat(self) +_jelsteps_atrs_from_last_slice = [ + "e", + "grad_k", + "alpha", + "linmin", + "t_s", + "mu", + "nelectrons", + "abs_magneticmoment", + "tot_magneticmoment", + "subspacerotationadjust", +] + + @dataclass class JElSteps: """Class object for series of SCF steps. @@ -243,25 +269,40 @@ class JElSteps: converged (bool): True if the SCF steps converged. converged_reason (str | None): The reason for convergence. slices (list[JElStep]): A list of JElStep objects. + e (float | None): The total electronic energy in eV. + grad_k (float | None): The gradient of the Kohn-Sham energy (along the + line minimization direction). + alpha (float | None): The step length. + linmin (float | None): Normalized line minimization direction / energy + gradient projection (-1 for perfectly opposite, 1 for perfectly aligned). + t_s (float | None): Time elapsed from beginning of JDFTx calculation. + mu (float | None): The chemical potential in eV. + nelectrons (float | None): The number of electrons. + abs_magneticmoment (float | None): The absolute magnetic moment. + tot_magneticmoment (float | None): The total magnetic moment. + subspacerotationadjust (float | None): The subspace rotation adjustment factor. + nstep (int | None): The SCF step number. """ opt_type: str | None = None etype: str | None = None iter_flag: str | None = None - converged: bool = False - converged_reason: str | None = None - slices: list[JElStep] = field(default_factory=list) - # List of attributes to ignore when getting attributes from the most recent slice specified by _getatr_ignore - _getatr_ignore: ClassVar[list[str]] = [ - "e", - "t_s", - "mu", - "nelectrons", - "subspacerotationadjust", - ] - - @property - def nstep(self) -> int | None: + converged: bool | None = field(default=None, init=True) + converged_reason: str | None = field(default=None, init=True) + slices: list[JElStep] = field(default_factory=list, init=True) + e: float | None = field(default=None, init=False) + grad_k: float | None = field(default=None, init=False) + alpha: float | None = field(default=None, init=False) + linmin: float | None = field(default=None, init=False) + t_s: float | None = field(default=None, init=False) + mu: float | None = field(default=None, init=False) + nelectrons: float | None = field(default=None, init=False) + abs_magneticmoment: float | None = field(default=None, init=False) + tot_magneticmoment: float | None = field(default=None, init=False) + subspacerotationadjust: float | None = field(default=None, init=False) + nstep: int | None = field(default=None, init=False) + + def _get_nstep(self) -> int | None: """Return the nstep attribute of the last JElStep object in the slices. The nstep attribute signifies the SCF step number. @@ -275,150 +316,13 @@ def nstep(self) -> int | None: """ if len(self.slices): if self.slices[-1].nstep is not None: - return self.slices[-1].nstep - warnings.warn("No nstep attribute in JElStep object. Returning number of JElStep objects.", stacklevel=2) - return len(self.slices) - 1 - raise AttributeError("No JElStep objects in JElSteps object slices class variable.") - - @property - def e(self) -> float | None: - """Return total electronic energy. - - Return the e attribute of the last JElStep object in the slices, where e - signifies the total electronic energy in eV. - - Returns: - float: The e attribute of the last JElStep object in the slices. - """ - if len(self.slices): - return self.slices[-1].e - raise AttributeError("No JElStep objects in JElSteps object slices class variable.") - - @property - def grad_k(self) -> float | None: - """Return most recent grad_k. - - Return the grad_k attribute of the last JElStep object in the slices, where - grad_k signifies the gradient of the Kohn-Sham energy (along line minimization direction). - - Returns: - float: The grad_k attribute of the last JElStep object in the slices. - """ - if len(self.slices): - return self.slices[-1].grad_k - raise AttributeError("No JElStep objects in JElSteps object slices class variable.") - - @property - def alpha(self) -> float | None: - """Return most recent alpha. - - Return the alpha attribute of the last JElStep object in the slices, where - alpha signifies the step length in the electronic minimization. - - Returns: - float: The alpha attribute of the last JElStep object in the slices. - """ - if len(self.slices): - return self.slices[-1].alpha - raise AttributeError("No JElStep objects in JElSteps object slices class variable.") - - @property - def linmin(self) -> float | None: - """Return most recent linmin. - - Return the linmin attribute of the last JElStep object in the slices, where - linmin signifies the normalized line minimization direction / energy gradient projection. - - Returns: - float: The linmin attribute of the last JElStep object in the slices. - """ - if len(self.slices): - return self.slices[-1].linmin - raise AttributeError("No JElStep objects in JElSteps object slices class variable.") - - @property - def t_s(self) -> float | None: - """Return most recent t_s. - - Return the t_s attribute of the last JElStep object in the slices, where - t_s signifies the time in seconds for the SCF step. - - Returns: - float: The t_s attribute of the last JElStep object in the slices. - """ - if len(self.slices): - return self.slices[-1].t_s - raise AttributeError("No JElStep objects in JElSteps object slices class variable.") - - @property - def mu(self) -> float | None: - """Return most recent mu. - - Return the mu attribute of the last JElStep object in the slices, where - mu signifies the chemical potential (Fermi level) in eV. - - Returns: - float: The mu attribute of the last JElStep object in the slices. - """ - if len(self.slices): - return self.slices[-1].mu - raise AttributeError("No JElStep objects in JElSteps object slices class variable.") - - @property - def nelectrons(self) -> float | None: - """Return most recent nelectrons. - - Return the nelectrons attribute of the last JElStep object in the slices, where - nelectrons signifies the total number of electrons being evaluated in the SCF step. - - Returns: - float: The nelectrons attribute of the last JElStep object in the slices. - """ - if len(self.slices): - return self.slices[-1].nelectrons - raise AttributeError("No JElStep objects in JElSteps object slices class variable.") - - @property - def abs_magneticmoment(self) -> float | None: - """Return most recent abs_magneticmoment. - - Return the abs_magneticmoment attribute of the last JElStep object in the slices, where - abs_magneticmoment signifies the absolute magnetic moment of the electron density. - - Returns: - float: The abs_magneticmoment attribute of the last JElStep object in the slices. - """ - if len(self.slices): - return self.slices[-1].abs_magneticmoment - raise AttributeError("No JElStep objects in JElSteps object slices class variable.") - - @property - def tot_magneticmoment(self) -> float | None: - """ - Return most recent tot_magneticmoment. - - Return the tot_magneticmoment attribute of the last JElStep object in the slices, where - tot_magneticmoment signifies the total magnetic moment of the electron density. - - Returns: - float: The tot_magneticmoment attribute of the last JElStep object in the slices. - """ - if len(self.slices): - return self.slices[-1].tot_magneticmoment - raise AttributeError("No JElStep objects in JElSteps object slices class variable.") - - @property - def subspacerotationadjust(self) -> float | None: - """Return most recent subspacerotationadjust. - - Return the subspacerotationadjust attribute of the last JElStep object in the slices, where - subspacerotationadjust signifies the amount by which the subspace was rotated in the SCF step. - - Returns: - float: The subspacerotationadjust attribute of the last JElStep object in the slices. - """ - if len(self.slices): - return self.slices[-1].subspacerotationadjust + nstep = self.slices[-1].nstep + else: + warnings.warn( + "No nstep attribute in JElStep object. Returning number of JElStep objects.", stacklevel=2 + ) + nstep = len(self.slices) - 1 + return nstep raise AttributeError("No JElStep objects in JElSteps object slices class variable.") @classmethod @@ -434,88 +338,42 @@ def _from_text_slice(cls, text_slice: list[str], opt_type: str = "ElecMinimize", etype (str): The type of energy component. """ line_collections, lines_collect = _gather_JElSteps_line_collections(opt_type, text_slice) - instance = cls() - instance.iter_flag = f"{opt_type}: Iter:" - instance.opt_type = opt_type - instance.etype = etype - instance.slices = [] + slices = [] + converged = None + converged_reason = None for _lines_collect in line_collections: - instance.slices.append(JElStep._from_lines_collect(_lines_collect, opt_type, etype)) + slices.append(JElStep._from_lines_collect(_lines_collect, opt_type, etype)) if len(lines_collect): - instance._parse_ending_lines(lines_collect) - lines_collect = [] + converged, converged_reason = _parse_ending_lines(lines_collect, opt_type) + instance = cls(slices=slices, converged=converged, converged_reason=converged_reason) + instance.opt_type = opt_type + instance.etype = etype return instance - def _parse_ending_lines(self, ending_lines: list[str]) -> None: - """Parse ending lines. - - Parses the ending lines of text from a JDFTx out file corresponding to - a series of SCF steps. - - Args: - ending_lines (list[str]): The ending lines of text from a JDFTx out file corresponding to a - series of SCF steps. - """ - for i, line in enumerate(ending_lines): - if self._is_converged_line(i, line): - self._read_converged_line(line) - - def _is_converged_line(self, i: int, line_text: str) -> bool: - """Return True if converged line. - - Return True if the line_text is the start of a log message about - convergence for a JDFTx optimization step. - - Args: - i (int): The index of the line in the text slice. - line_text (str): A line of text from a JDFTx out file. - - Returns: - bool: True if the line_text is the start of a log message about - convergence for a JDFTx optimization step. - """ - return f"{self.opt_type}: Converged" in line_text - - def _read_converged_line(self, line_text: str) -> None: - """Set class variables converged and converged_reason. - - Args: - line_text (str): A line of text from a JDFTx out file containing a message about - convergence for a JDFTx optimization step. - """ - self.converged = True - self.converged_reason = line_text.split("(")[1].split(")")[0].strip() - - # This method is likely never going to be called as all (currently existing) - # attributes of the most recent slice are explicitly defined as a class - # property. However, it is included to reduce the likelihood of errors - # upon future changes to downstream code. - def __getattr__(self, name: str) -> Any: - """Return attribute value. + def __post_init__(self) -> None: + """Post initialization method.""" + if len(self.slices): + self.nstep = self._get_nstep() + for var in _jelsteps_atrs_from_last_slice: + setattr(self, var, getattr(self.slices[-1], var)) - Args: - name (str): The name of the attribute. + def to_dict(self) -> dict[str, Any]: + """Return dictionary representation of JElSteps object. Returns: - Any: The value of the attribute. - - Raises: - AttributeError: If the attribute is not found. - """ - if name in self.__dict__: - return self.__dict__[name] - - # Check if the attribute is a property of the class - for cls in inspect.getmro(self.__class__): - if name in cls.__dict__ and isinstance(cls.__dict__[name], property): - return cls.__dict__[name].__get__(self) - - # Check if the attribute is in self.jstrucs - if hasattr(self.slices[-1], name): - return getattr(self.slices[-1], name) - - # If the attribute is not found in either, raise an AttributeError - raise AttributeError(f"{self.__class__.__name__} not found: {name}") + dict: Dictionary representation of JElSteps object. + """ + dct = {} + for fld in self.__dataclass_fields__: + if fld == "slices": + dct[fld] = [slc.to_dict() for slc in self.slices] + continue + value = getattr(self, fld) + if hasattr(value, "to_dict"): + dct[fld] = value.to_dict() + else: + dct[fld] = value + return dct def __getitem__(self, key: int | str) -> JElStep | Any: """Return item. @@ -625,3 +483,50 @@ def _gather_JElSteps_line_collections(opt_type: str, text_slice: list[str]) -> t else: break return line_collections, lines_collect + + +def _parse_ending_lines(ending_lines: list[str], opt_type: str) -> tuple[None | bool, None | str]: + """Parse ending lines. + + Parses the ending lines of text from a JDFTx out file corresponding to + a series of SCF steps. + + Args: + ending_lines (list[str]): The ending lines of text from a JDFTx out file corresponding to a + series of SCF steps. + """ + converged = None + converged_reason = None + for i, line in enumerate(ending_lines): + if _is_converged_line(i, line, opt_type): + converged, converged_reason = _read_converged_line(line) + return converged, converged_reason + + +def _is_converged_line(i: int, line_text: str, opt_type: str) -> bool: + """Return True if converged line. + + Return True if the line_text is the start of a log message about + convergence for a JDFTx optimization step. + + Args: + i (int): The index of the line in the text slice. + line_text (str): A line of text from a JDFTx out file. + + Returns: + bool: True if the line_text is the start of a log message about + convergence for a JDFTx optimization step. + """ + return f"{opt_type}: Converged" in line_text + + +def _read_converged_line(line_text: str) -> tuple[None | bool, None | str]: + """Set class variables converged and converged_reason. + + Args: + line_text (str): A line of text from a JDFTx out file containing a message about + convergence for a JDFTx optimization step. + """ + converged = True + converged_reason = line_text.split("(")[1].split(")")[0].strip() + return converged, converged_reason diff --git a/src/pymatgen/io/jdftx/joutstructure.py b/src/pymatgen/io/jdftx/joutstructure.py index 5bfe50ac0e4..251859c3573 100644 --- a/src/pymatgen/io/jdftx/joutstructure.py +++ b/src/pymatgen/io/jdftx/joutstructure.py @@ -1,15 +1,12 @@ """Class object for storing a single JDFTx geometric optimization step. A mutant of the pymatgen Structure class for flexibility in holding JDFTx. - -@mkhorton - this file is ready to review. """ from __future__ import annotations -import inspect import pprint -from typing import Any, ClassVar +from typing import ClassVar import numpy as np @@ -25,12 +22,48 @@ __author__ = "Ben Rich" +_jos_atrs_from_elecmindata = ["mu", "nelectrons", "abs_magneticmoment", "tot_magneticmoment"] +_jos_atrs_elec_from_elecmindata = ["nstep", "e", "grad_k", "alpha", "linmin"] + class JOutStructure(Structure): """Class object for storing a single JDFTx optimization step. A mutant of the pymatgen Structure class for flexibility in holding JDFTx optimization data. + + Properties: + charges (np.ndarray | None): The Lowdin charges of the atoms in the system. + magnetic_moments (np.ndarray | None): The magnetic moments of the atoms in the system. + Attributes: + opt_type (str | None): The type of optimization step. + etype (str | None): The type of energy from the electronic minimization data. + eopt_type (str | None): The type of electronic minimization step. + emin_flag (str | None): The flag that indicates the start of a log message for a JDFTx optimization step. + ecomponents (dict | None): The energy components of the system. + elecmindata (JElSteps | None): The electronic minimization data. + stress (np.ndarray | None): The stress tensor. + strain (np.ndarray | None): The strain tensor. + nstep (int | None): The most recent step number. + e (float | None): The total energy of the system. + grad_k (float | None): The gradient of the electronic density along the most recent line minimization. + alpha (float | None): The step size of the most recent SCF step along the line minimization. + linmin (float | None): The normalized alignment projection of the electronic energy gradient to the line + minimization direction. + t_s (float | None): The time in seconds for the optimization step. + geom_converged (bool): Whether the geometry optimization has converged. + geom_converged_reason (str | None): The reason for geometry optimization convergence. + line_types (ClassVar[list[str]]): The types of lines in a JDFTx out file. + selective_dynamics (list[int] | None): The selective dynamics flags for the atoms in the system. + mu (float | None): The chemical potential (Fermi level) in eV. + nelectrons (float | None): The total number of electrons in the electron density. + abs_magneticmoment (float | None): The absolute magnetic moment of the electron density. + tot_magneticmoment (float | None): The total magnetic moment of the electron density. + elec_nstep (int | None): The most recent electronic step number. + elec_e (float | None): The most recent electronic energy. + elec_grad_k (float | None): The most recent electronic grad_k. + elec_alpha (float | None): The most recent electronic alpha. + elec_linmin (float | None): The most recent electronic linmin. """ opt_type: str | None = None @@ -61,111 +94,25 @@ class JOutStructure(Structure): "opt", ] selective_dynamics: list[int] | None = None - - @property - def mu(self) -> float | None: - """Return the chemical potential. - - Returns: - float: The chemical potential (Fermi level) in eV. - """ - if self.elecmindata is not None: - return self.elecmindata.mu - return None - - @property - def nelectrons(self) -> float | None: - """Return the number of electrons. - - Returns: - float: The total number of electrons in the electron density. - """ - if self.elecmindata is not None: - return self.elecmindata.nelectrons - return None - - @property - def abs_magneticmoment(self) -> float | None: - """Return the absolute magnetic moment. - - Returns: - float: The absolute magnetic moment of the electron density. - """ - if self.elecmindata is not None: - return self.elecmindata.abs_magneticmoment - return None - - @property - def tot_magneticmoment(self) -> float | None: - """Return the total magnetic moment. - - Returns: - float: The total magnetic moment of the electron density. - """ - if self.elecmindata is not None: - return self.elecmindata.tot_magneticmoment - return None - - @property - def elec_nstep(self) -> int | None: - """Return the most recent electronic step number. - - Returns: - int: The nstep property of the electronic minimization data, where - nstep corresponds to the SCF step number. - """ - if self.elecmindata is not None: - return self.elecmindata.nstep - return None - - @property - def elec_e(self) -> int | None: - """Return the most recent electronic energy. - - Returns: - float: The e property of the electronic minimization, where e corresponds - to the energy of the system's "etype". - """ + mu: float | None = None + nelectrons: float | None = None + abs_magneticmoment: float | None = None + tot_magneticmoment: float | None = None + elec_nstep: int | None = None + elec_e: float | None = None + elec_grad_k: float | None = None + elec_alpha: float | None = None + elec_linmin: float | None = None + + def _elecmindata_postinit(self) -> None: + """Post-initialization method for attributes taken from elecmindata.""" if self.elecmindata is not None: - return self.elecmindata.e - return None - - @property - def elec_grad_k(self) -> float | None: - """Return the most recent electronic grad_k. - - Returns: - float: The most recent electronic grad_k, where grad_k here corresponds - to the gradient of the electronic density along the most recent line minimization. - """ - if self.elecmindata is not None: - return self.elecmindata.grad_k - return None - - @property - def elec_alpha(self) -> float | None: - """Return the most recent electronic alpha. - - Returns: - float: The most recent electronic alpha, where alpha here corresponds to the - step size of the most recent SCF step along the line minimization. - """ - if self.elecmindata is not None: - return self.elecmindata.alpha - return None - - @property - def elec_linmin(self) -> float | None: - """Return the most recent electronic linmin. - - Returns: - float: The most recent electronic linmin, where linmin here corresponds to - the normalized alignment projection of the electronic energy gradient to - the line minimization direction. (-1 perfectly anti-aligned, 0 orthogonal, 1 perfectly aligned) - """ - if self.elecmindata is not None: - return self.elecmindata.linmin - return None + for var in _jos_atrs_from_elecmindata: + if hasattr(self.elecmindata, var): + setattr(self, var, getattr(self.elecmindata, var)) + for var in _jos_atrs_elec_from_elecmindata: + if hasattr(self.elecmindata, var): + setattr(self, f"elec_{var}", getattr(self.elecmindata, var)) @property def charges(self) -> np.ndarray | None: @@ -270,30 +217,35 @@ def _from_text_slice( line_collections = instance._init_line_collections() line_collections = instance._gather_line_collections(line_collections, text_slice) - # ecomponents needs to be parsed before emin to set etype + # ecomponents needs to be parsed before emin and opt to set etype instance._parse_ecomp_lines(line_collections["ecomp"]["lines"]) + instance._parse_opt_lines(line_collections["opt"]["lines"]) instance._parse_emin_lines(line_collections["emin"]["lines"]) - # Lattice must be parsed before posns/forces in case of direct - # coordinates + # Lattice must be parsed before posns/forces in case of direct coordinates instance._parse_lattice_lines(line_collections["lattice"]["lines"]) - instance._parse_posns_lines(line_collections["posns"]["lines"]) instance._parse_forces_lines(line_collections["forces"]["lines"]) - # Strain and stress can be parsed in any order - instance._parse_strain_lines(line_collections["strain"]["lines"]) - instance._parse_stress_lines(line_collections["stress"]["lines"]) + instance._parse_posns_lines(line_collections["posns"]["lines"]) # Lowdin must be parsed after posns instance._parse_lowdin_lines(line_collections["lowdin"]["lines"]) - # Opt line must be parsed after ecomp - instance._parse_opt_lines(line_collections["opt"]["lines"]) + # Strain and stress can be parsed at any point + instance._parse_strain_lines(line_collections["strain"]["lines"]) + instance._parse_stress_lines(line_collections["stress"]["lines"]) # In case of single-point calculation - if instance.e is None: # This doesn't defer to elecmindata.e due to the existence of a class variable e - if instance.etype is not None: - if instance.ecomponents is not None: - if instance.etype in instance.ecomponents: - instance.e = instance.ecomponents[instance.etype] - elif instance.elecmindata is not None: - instance.e = instance.elecmindata.e + instance._init_e_sp_backup() + # Setting attributes from elecmindata (set during _parse_emin_lines) + instance._elecmindata_postinit() + return instance + + def _init_e_sp_backup(self) -> None: + """Initialize self.e with coverage for single-point calculations.""" + if self.e is None: # This doesn't defer to elecmindata.e due to the existence of a class variable e + if self.etype is not None: + if self.ecomponents is not None: + if self.etype in self.ecomponents: + self.e = self.ecomponents[self.etype] + elif self.elecmindata is not None: + self.e = self.elecmindata.e else: raise ValueError("Could not determine total energy due to lack of elecmindata") else: @@ -301,8 +253,6 @@ def _from_text_slice( else: raise ValueError("Could not determine total energy due to lack of etype") - return instance - def _init_line_collections(self) -> dict: """Initialize line collection dict. @@ -729,34 +679,21 @@ def _collect_generic_line(self, line_text: str, generic_lines: list[str]) -> tup generic_lines.append(line_text) return generic_lines, collecting, collected - # This method is likely never going to be called as all (currently existing) - # attributes of the most recent slice are explicitly defined as a class - # property. However, it is included to reduce the likelihood of errors - # upon future changes to downstream code. - def __getattr__(self, name: str) -> Any: - """Return attribute value. - - Args: - name (str): The name of the attribute. + def to_dict(self) -> dict: + """ + Convert the JOutStructure object to a dictionary. Returns: - Any: The value of the attribute. + dict: A dictionary representation of the JOutStructure object. """ - # Only works for actual attributes of the class - if name in self.__dict__: - return self.__dict__[name] - - # Extended for properties - for cls in inspect.getmro(self.__class__): - if name in cls.__dict__ and isinstance(cls.__dict__[name], property): - return cls.__dict__[name].__get__(self) - - # Check if the attribute is in self.jstrucs - if hasattr(self.elecmindata, name): - return getattr(self.elecmindata, name) - - # If the attribute is not found in either, raise an AttributeError - raise AttributeError(f"{self.__class__.__name__} not found: {name}") + dct = {} + for fld in self.__dict__: + value = getattr(self, fld) + if hasattr(value, "to_dict"): + dct[fld] = value.to_dict() + else: + dct[fld] = value + return dct # TODO: Add string representation for JOutStructure-specific meta-data # This method currently only returns the Structure Summary as inherited from diff --git a/src/pymatgen/io/jdftx/joutstructures.py b/src/pymatgen/io/jdftx/joutstructures.py index dd6881ecace..322d5d3f75c 100644 --- a/src/pymatgen/io/jdftx/joutstructures.py +++ b/src/pymatgen/io/jdftx/joutstructures.py @@ -2,30 +2,53 @@ This module contains the JOutStructures class for storing a series of JOutStructure. - -@mkhorton - this file is ready to review. """ from __future__ import annotations -import inspect import pprint from dataclasses import dataclass, field from typing import TYPE_CHECKING, Any +if TYPE_CHECKING: + from pymatgen.io.jdftx.jelstep import JElSteps + import numpy as np from pymatgen.core.structure import Structure from pymatgen.core.units import bohr_to_ang -from pymatgen.io.jdftx._output_utils import correct_geom_opt_type, is_lowdin_start_line - -if TYPE_CHECKING: - from pymatgen.io.jdftx.jelstep import JElSteps -from pymatgen.io.jdftx._output_utils import find_first_range_key +from pymatgen.io.jdftx._output_utils import correct_geom_opt_type, find_first_range_key, is_lowdin_start_line from pymatgen.io.jdftx.joutstructure import JOutStructure __author__ = "Ben Rich" +_joss_atrs_from_last_slice = [ + "etype", + "eopt_type", + "emin_flag", + "ecomponents", + "elecmindata", + "stress", + "strain", + "nstep", + "e", + "grad_k", + "alpha", + "linmin", + "nelectrons", + "abs_magneticmoment", + "tot_magneticmoment", + "mu", + "elec_nstep", + "elec_e", + "elec_grad_k", + "elec_alpha", + "elec_linmin", + "charges", + "magnetic_moments", + "selective_dynamics", +] + @dataclass class JOutStructures: @@ -37,6 +60,43 @@ class JOutStructures: Attributes: out_slice_start_flag (str): The string that marks the beginning of the portion of an out file slice that contains data for a JOutStructures object. + opt_type (str | None): The type of optimization performed on the structures in the JOutStructures object. + geom_converged (bool): Whether the geometry of the last structure in the list has converged. + geom_converged_reason (str | None): The reason the geometry of the last structure in the list has converged. + elec_converged (bool): Whether the electronic density of the last structure in the list has converged. + elec_converged_reason (str | None): The reason the electronic density of the last structure in the list has + converged. + slices (list[JOutStructure]): A list of JOutStructure objects. + eopt_type (str | None): The type of electronic optimization performed on the last structure in the list. + etype (str | None): String representation of total energy-type of system. Commonly "G" + (grand-canonical potential) for GC calculations, and "F" for canonical (fixed electron count) calculations. + emin_flag (str | None): The flag for the electronic minimization. + ecomponents (list[str] | None): The components of the electronic minimization. + elecmindata (JElSteps): The electronic minimization data. + stress (np.ndarray | None): The stress tensor. + strain (np.ndarray | None): The strain tensor. + nstep (int | None): The number of steps in the optimization. + e (float | None): The total energy. + grad_k (float | None): The final norm of the preconditioned gradient for geometric optimization of the most + recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). + (written as "|grad|_K" in JDFTx output). + alpha (float | None): The step size of the final geometric step in the most recent JDFTx call. + linmin (float | None): The final normalized projection of the geometric step direction onto the gradient for + the most recent JDFTx call. + abs_magneticmoment (float | None): The absolute magnetic moment of the most recent JDFTx call. + tot_magneticmoment (float | None): The total magnetic moment of the most recent JDFTx call. + mu (float | None): The Fermi energy of the most recent JDFTx call. + elec_e (float) | None: The final energy of the most recent electronic optimization step. + elec_nstep (int): The number of electronic optimization steps in the most recent JDFTx call. + elec_grad_k (float | None): The final norm of the preconditioned gradient for electronic optimization of the + most recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned + gradient). (written as "|grad|_K" in JDFTx output). + elec_alpha (float) | None: The step size of the final electronic step in the most recent JDFTx call. + elec_linmin (float | None): The final normalized projection of the electronic step direction onto the gradient + for the most recent JDFTx call. + charges (np.ndarray[float] | None): The most recent Lowdin-charges. + magnetic_moments (np.ndarray[float] | None): The most recent Lowdin-magnetic moments. + selective_dynamics (list[int] | None): The selective dynamics flags for the most recent JDFTx call. """ out_slice_start_flag = "-------- Electronic minimization -----------" @@ -46,7 +106,30 @@ class JOutStructures: elec_converged: bool = False elec_converged_reason: str | None = None _t_s: float | None = None - slices: list[JOutStructure] = field(default_factory=list) + slices: list[JOutStructure] = field(default_factory=list, init=True) + eopt_type: str | None = None + etype: str | None = None + emin_flag: str | None = None + ecomponents: list[str] | None = None + elecmindata: JElSteps = None + stress: np.ndarray | None = None + strain: np.ndarray | None = None + nstep: int | None = None + e: float | None = None + grad_k: float | None = None + alpha: float | None = None + linmin: float | None = None + nelectrons: float | None = None + abs_magneticmoment: float | None = None + tot_magneticmoment: float | None = None + mu: float | None = None + elec_nstep: int | None = None + elec_e: float | None = None + elec_grad_k: float | None = None + elec_alpha: float | None = None + elec_linmin: float | None = None + charges: np.ndarray[float] | None = None + magnetic_moments: np.ndarray[float] | None = None @classmethod def _from_out_slice(cls, out_slice: list[str], opt_type: str = "IonicMinimize") -> JOutStructures: @@ -62,22 +145,23 @@ def _from_out_slice(cls, out_slice: list[str], opt_type: str = "IonicMinimize") Returns: JOutStructures: The created JOutStructures object. """ - instance = cls() if opt_type not in ["IonicMinimize", "LatticeMinimize"]: opt_type = correct_geom_opt_type(opt_type) - instance.opt_type = opt_type start_idx = _get_joutstructures_start_idx(out_slice) - init_struc = instance._get_init_structure(out_slice[:start_idx]) - instance._set_joutstructure_list(out_slice[start_idx:], init_structure=init_struc) - if instance.opt_type is None and len(instance) > 1: + init_struc = _get_init_structure(out_slice[:start_idx]) + slices = _get_joutstructure_list(out_slice[start_idx:], opt_type, init_structure=init_struc) + return cls(slices=slices) + + def __post_init__(self): + self.opt_type = self.slices[-1].opt_type + if self.opt_type is None and len(self) > 1: raise Warning("iter type interpreted as single-point calculation, but multiple structures found") - instance._check_convergence() - return instance + self.t_s = self._get_t_s() + for var in _joss_atrs_from_last_slice: + setattr(self, var, getattr(self.slices[-1], var)) + self._check_convergence() - # TODO: This currently returns the most recent t_s, which is not at all helpful. - # Correct this to be the total time in seconds for the series of structures. - @property - def t_s(self) -> float | None: + def _get_t_s(self) -> float | None: """Return time of calculation. Returns: @@ -92,444 +176,6 @@ def t_s(self) -> float | None: self._t_s = self[-1].t_s return self._t_s - ########################################################################### - # Properties inherited from most recent JOutStructure - ########################################################################### - - @property - def etype(self) -> str | None: - """ - Return etype from most recent JOutStructure. - - Returns: - str | None: etype from most recent JOutStructure, where etype corresponds to the string - representation of the ensemble potential - (ie "F" for Helmholtz, "G" for Grand-Canonical Potential). - """ - if len(self.slices): - return self.slices[-1].etype - raise AttributeError("Property etype inaccessible due to empty slices class field") - - @property - def eopt_type(self) -> str | None: - """ - Return eopt_type from most recent JOutStructure. - - Returns: - str | None: eopt_type from most recent JOutStructure, where eopt_type corresponds to the - JDFTx string representation for the minimization program used to minimize the electron density. - """ - if len(self.slices): - return self.slices[-1].eopt_type - raise AttributeError("Property eopt_type inaccessible due to empty slices class field") - - @property - def emin_flag(self) -> str | None: - """ - Return emin_flag from most recent JOutStructure. - - Returns: - str | None: emin_flag from most recent JOutStructure, where emin_flag corresponds to the - flag string used to mark the beginning of a section of the out file containing the - data to construct a JOutStructure object. - """ - if len(self.slices): - return self.slices[-1].emin_flag - raise AttributeError("Property emin_flag inaccessible due to empty slices class field") - - @property - def ecomponents(self) -> dict | None: - """ - Return ecomponents from most recent JOutStructure. - - Returns: - dict | None: ecomponents from most recent JOutStructure, where ecomponents is a dictionary - mapping string representation of system energy types to their values in eV. - """ - if len(self.slices): - return self.slices[-1].ecomponents - raise AttributeError("Property ecomponents inaccessible due to empty slices class field") - - @property - def elecmindata(self) -> JElSteps | None: - """ - Return elecmindata from most recent JOutStructure. - - Returns: - JElSteps | None: elecmindata from most recent JOutStructure, where elecmindata is a JElSteps object - created to hold electronic minimization data on the electronic density for this JOutStructure. - """ - if len(self.slices): - return self.slices[-1].elecmindata - raise AttributeError("Property elecmindata inaccessible due to empty slices class field") - - # TODO: Figure out how JDFTx defines the equilibrium lattice parameters and - # incorporate into this docstring. - @property - def stress(self) -> np.ndarray | None: - """ - Return stress from most recent JOutStructure. - - Returns: - np.ndarray | None: stress from most recent JOutStructure, where stress is the 3x3 unitless - stress tensor. - """ - if len(self.slices): - return self.slices[-1].stress - raise AttributeError("Property stress inaccessible due to empty slices class field") - - @property - def strain(self) -> np.ndarray | None: - """ - Return strain from most recent JOutStructure. - - Returns: - np.ndarray | None: strain from most recent JOutStructure, where strain is the 3x3 strain - tensor in units eV/A^3. - """ - if len(self.slices): - return self.slices[-1].strain - raise AttributeError("Property strain inaccessible due to empty slices class field") - - @property - def nstep(self) -> int | None: - """ - Return nstep from most recent JOutStructure. - - Returns: - int | None: nstep from most recent JOutStructure, where nstep corresponds to the step - number of the geometric optimization. - """ - if len(self.slices): - return self.slices[-1].nstep - raise AttributeError("Property nstep inaccessible due to empty slices class field") - - @property - def e(self) -> float | None: - """ - Return e from most recent JOutStructure. - - Returns: - float | None: e from most recent JOutStructure, where e corresponds to the system energy - of the system's "etype" in eV. - """ - if len(self.slices): - return self.slices[-1].e - raise AttributeError("Property e inaccessible due to empty slices class field") - - @property - def grad_k(self) -> float | None: - """ - Return grad_k from most recent JOutStructure. - - Returns: - float | None: grad_k from most recent JOutStructure, where grad_k corresponds to the geometric - gradient along the geometric line minimization. - """ - if len(self.slices): - return self.slices[-1].grad_k - raise AttributeError("Property grad_k inaccessible due to empty slices class field") - - @property - def alpha(self) -> float | None: - """ - Return alpha from most recent JOutStructure. - - Returns: - float | None: alpha from most recent JOutStructure, where alpha corresponds to the geometric - step size along the geometric line minimization. - """ - if len(self.slices): - return self.slices[-1].alpha - raise AttributeError("Property alpha inaccessible due to empty slices class field") - - @property - def linmin(self) -> float | None: - """ - Return linmin from most recent JOutStructure. - - Returns: - float | None: linmin from most recent JOutStructure, where linmin corresponds to the normalized - projection of the geometric gradient to the step direction within the line minimization. - """ - if len(self.slices): - return self.slices[-1].linmin - raise AttributeError("Property linmin inaccessible due to empty slices class field") - - @property - def nelectrons(self) -> float | None: - """ - Return nelectrons from most recent JOutStructure. - - Returns: - float | None: nelectrons from most recent JOutStructure, where nelectrons corresponds to the - number of electrons in the electron density. - """ - if len(self.slices): - return self.slices[-1].nelectrons - raise AttributeError("Property nelectrons inaccessible due to empty slices class field") - - @property - def abs_magneticmoment(self) -> float | None: - """ - Return abs_magneticmoment from most recent JOutStructure. - - Returns: - float | None: abs_magneticmoment from most recent JOutStructure, where abs_magneticmoment corresponds - to the absolute magnetic moment of the electron density. - """ - if len(self.slices): - return self.slices[-1].abs_magneticmoment - raise AttributeError("Property abs_magneticmoment inaccessible due to empty slices class field") - - @property - def tot_magneticmoment(self) -> float | None: - """ - Return tot_magneticmoment from most recent JOutStructure. - - Returns: - float | None: tot_magneticmoment from most recent JOutStructure, where tot_magneticmoment corresponds - to the total magnetic moment of the electron density. - """ - if len(self.slices): - return self.slices[-1].tot_magneticmoment - raise AttributeError("Property tot_magneticmoment inaccessible due to empty slices class field") - - @property - def mu(self) -> float | None: - """ - Return mu from most recent JOutStructure. - - Returns: - float | None: mu from most recent JOutStructure, where mu corresponds to the electron chemical potential - (Fermi level) in eV. - """ - if len(self.slices): - return self.slices[-1].mu - raise AttributeError("Property mu inaccessible due to empty slices class field") - - ########################################################################### - # Electronic properties inherited from most recent JElSteps with symbol - # disambiguation. - ########################################################################### - - @property - def elec_nstep(self) -> int | None: - """Return the most recent electronic step number. - - Returns: - int: The most recent elec_nstep, where elec_nstep corresponds to the SCF step number. - """ - if len(self.slices): - return self.slices[-1].elec_nstep - raise AttributeError("Property elec_nstep inaccessible due to empty slices class field") - - @property - def elec_e(self) -> float | None: - """Return the most recent elec_e. - - Returns: - float: The most recent elec_e, where elec_e corresponds to the system's "etype" energy as printed - within the SCF log. - """ - if len(self.slices): - return self.slices[-1].elec_e - raise AttributeError("Property elec_e inaccessible due to empty slices class field") - - @property - def elec_grad_k(self) -> float | None: - """Return the most recent elec_grad_k. - - Returns: - float: The most recent elec_grad_k, where elec_grad_k corresponds to the electronic gradient along the - line minimization (equivalent to grad_k for a JElSteps object). - """ - if len(self.slices): - return self.slices[-1].elec_grad_k - raise AttributeError("Property grad_k inaccessible due to empty slices class field") - - @property - def elec_alpha(self) -> float | None: - """Return the most recent elec_alpha.d - - Returns: - float: The most recent elec_alpha, where elec_alpha corresponds to the step size of the electronic - optimization (equivalent to alpha for a JElSteps object). - """ - if len(self.slices): - return self.slices[-1].elec_alpha - raise AttributeError("Property alpha inaccessible due to empty slices class field") - - @property - def elec_linmin(self) -> float | None: - """Return the most recent elec_linmin. - - Returns: - float: The most recent elec_linmin, where elec_linmin corresponds to the normalized projection of the - electronic gradient on the electronic line minimization direction - (equivalent to linmin for a JElSteps object). - """ - if len(self.slices): - return self.slices[-1].elec_linmin - raise AttributeError("Property linmin inaccessible due to empty slices class field") - - def _get_init_structure(self, pre_out_slice: list[str]) -> Structure | None: - """ - Return initial structure. - - Return the initial structure from the pre_out_slice, corresponding to all data cut from JOutStructure list - initialization. This is needed to ensure structural data that is not being updated (and therefore not being - logged in the out file) is still available. - - Args: - pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that - contains the initial structure information. - - Returns: - Structure | None: The initial structure if available, otherwise None. - """ - try: - lat_mat = self._get_initial_lattice(pre_out_slice) - coords = self._get_initial_coords(pre_out_slice) - species = self._get_initial_species(pre_out_slice) - return Structure(lattice=lat_mat, species=species, coords=coords) - except AttributeError: - return None - - def _get_initial_lattice(self, pre_out_slice: list[str]) -> np.ndarray: - """Return initial lattice. - - Return the initial lattice from the pre_out_slice, corresponding to all data cut from JOutStructure list - initialization. This is needed to ensure lattice data that is not being updated (and therefore not being - logged in the out file) is still available. - - Args: - pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that - contains the initial lattice information. - - Returns: - np.ndarray: The initial lattice matrix. - """ - lat_lines = find_first_range_key("lattice ", pre_out_slice) - if len(lat_lines): - lat_line = lat_lines[0] - lat_mat = np.zeros([3, 3]) - for i in range(3): - line_text = pre_out_slice[lat_line + i + 1].strip().split() - for j in range(3): - lat_mat[i, j] = float(line_text[j]) - return lat_mat.T * bohr_to_ang - raise AttributeError("Lattice not found in pre_out_slice") - - def _get_initial_coords(self, pre_out_slice: list[str]) -> np.ndarray: - """Return initial coordinates. - - Return the initial coordinates from the pre_out_slice, corresponding to all data cut from JOutStructure list - initialization. This is needed to ensure coordinate data that is not being updated (and therefore not being - logged in the out file) is still available. - - Args: - pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that - contains the initial coordinates information. - - Returns: - np.ndarray: The initial coordinates. - """ - lines = self._get_ion_lines(pre_out_slice) - coords = np.zeros([len(lines), 3]) - for i, line in enumerate(lines): - line_text = pre_out_slice[line].strip().split()[2:] - for j in range(3): - coords[i, j] = float(line_text[j]) - coords_type_lines = find_first_range_key("coords-type", pre_out_slice) - if len(coords_type_lines): - coords_type = pre_out_slice[coords_type_lines[0]].strip().split()[1] - if coords_type.lower() != "cartesian": - coords = np.dot(coords, self._get_initial_lattice(pre_out_slice)) - return coords - - def _get_initial_species(self, pre_out_slice: list[str]) -> list[str]: - """Return initial species. - - Return the initial species from the pre_out_slice, corresponding to all data cut from JOutStructure list - initialization. This is needed to ensure species data that is not being updated (and therefore not being - logged in the out file) is still available. - - Args: - pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that - contains the initial species information. - - Returns: - list[str]: The initial species. - """ - lines = self._get_ion_lines(pre_out_slice) - species_strs = [] - for line in lines: - species_strs.append(pre_out_slice[line].strip().split()[1]) - return species_strs - - def _get_ion_lines(self, pre_out_slice: list[str]) -> list[int]: - """Return ion lines. - - Return the ion lines from the pre_out_slice, ensuring that all the ion lines are consecutive. - - Args: - pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that - contains the ion lines information. - - Returns: - list[int]: The ion lines. - """ - _lines = find_first_range_key("ion ", pre_out_slice) - if not len(_lines): - raise AttributeError("Ion lines not found in pre_out_slice") - gaps = [_lines[i + 1] - _lines[i] for i in range(len(_lines) - 1)] - if not all(g == 1 for g in gaps): - # TODO: Write the fix for this case - raise AttributeError("Ion lines not consecutive in pre_out_slice") - return _lines - - def _get_joutstructure_list( - self, out_slice: list[str], init_structure: Structure | None = None - ) -> list[JOutStructure]: - """Return list of JOutStructure objects. - - Get list of JStructure objects by splitting out_slice into slices and constructing - a JOutStructure object for each slice. Used in initialization. - - Args: - out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx). - init_structure (Structure | None): The initial structure if available, otherwise None. - - Returns: - list[JOutStructure]: The list of JOutStructure objects. - """ - out_bounds = _get_joutstructure_step_bounds(out_slice) - joutstructure_list: list[Structure | JOutStructure] = [] - for i, bounds in enumerate(out_bounds): - if i > 0: - init_structure = joutstructure_list[-1] - joutstructure_list.append( - JOutStructure._from_text_slice( - out_slice[bounds[0] : bounds[1]], - init_structure=init_structure, - opt_type=self.opt_type, - ) - ) - return joutstructure_list - - def _set_joutstructure_list(self, out_slice: list[str], init_structure: Structure | None = None) -> None: - """Set list of JOutStructure objects to slices. - - Set the list of JOutStructure objects to the slices attribute. - - Args: - out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx). - init_structure (Structure | None): The initial structure if available, otherwise None. - """ - out_list = self._get_joutstructure_list(out_slice, init_structure=init_structure) - for jos in out_list: - self.slices.append(jos) - def _check_convergence(self) -> None: """Set convergence flags. @@ -544,33 +190,24 @@ def _check_convergence(self) -> None: self.geom_converged = True self.geom_converged_reason = jst.geom_converged_reason - # This method is likely never going to be called as all (currently existing) - # attributes of the most recent slice are explicitly defined as a class - # property. However, it is included to reduce the likelihood of errors - # upon future changes to downstream code. - def __getattr__(self, name: str) -> Any: - """Return attribute value. - - Args: - name (str): The name of the attribute. + def to_dict(self) -> dict: + """ + Convert the JOutStructures object to a dictionary. Returns: - Any: The value of the attribute. + dict: A dictionary representation of the JOutStructures object. """ - if name in self.__dict__: - return self.__dict__[name] - - # Check if the attribute is a property of the class - for cls in inspect.getmro(self.__class__): - if name in cls.__dict__ and isinstance(cls.__dict__[name], property): - return cls.__dict__[name].__get__(self) - - # Check if the attribute is in self.jstrucs - if hasattr(self.slices[-1], name): - return getattr(self.slices[-1], name) - - # If the attribute is not found in either, raise an AttributeError - raise AttributeError(f"{self.__class__.__name__} not found: {name}") + dct = {} + for fld in self.__dataclass_fields__: + if fld == "slices": + dct[fld] = [slc.to_dict() for slc in self.slices] + continue + value = getattr(self, fld) + if hasattr(value, "to_dict"): + dct[fld] = value.to_dict() + else: + dct[fld] = value + return dct def __getitem__(self, key: int | str) -> JOutStructure | Any: """Return item. @@ -583,12 +220,12 @@ def __getitem__(self, key: int | str) -> JOutStructure | Any: """ val = None if type(key) is int: - val = self.getitem_int(key) + val = self._getitem_int(key) if type(key) is str: - val = self.getitem_str(key) + val = self._getitem_str(key) return val - def getitem_int(self, key: int) -> JOutStructure: + def _getitem_int(self, key: int) -> JOutStructure: """Return a JOutStructure object. Args: @@ -599,7 +236,7 @@ def getitem_int(self, key: int) -> JOutStructure: """ return self.slices[key] - def getitem_str(self, key: str) -> Any: + def _getitem_str(self, key: str) -> Any: """Return attribute value. Args: @@ -684,3 +321,156 @@ def _get_joutstructures_start_idx( if out_slice_start_flag in line: return i return None + + +def _get_init_structure(pre_out_slice: list[str]) -> Structure | None: + """ + Return initial structure. + + Return the initial structure from the pre_out_slice, corresponding to all data cut from JOutStructure list + initialization. This is needed to ensure structural data that is not being updated (and therefore not being + logged in the out file) is still available. + + Args: + pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that + contains the initial structure information. + + Returns: + Structure | None: The initial structure if available, otherwise None. + """ + try: + lat_mat = _get_initial_lattice(pre_out_slice) + coords = _get_initial_coords(pre_out_slice) + species = _get_initial_species(pre_out_slice) + return Structure(lattice=lat_mat, species=species, coords=coords) + except AttributeError: + return None + + +def _get_initial_lattice(pre_out_slice: list[str]) -> np.ndarray: + """Return initial lattice. + + Return the initial lattice from the pre_out_slice, corresponding to all data cut from JOutStructure list + initialization. This is needed to ensure lattice data that is not being updated (and therefore not being + logged in the out file) is still available. + + Args: + pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that + contains the initial lattice information. + + Returns: + np.ndarray: The initial lattice matrix. + """ + lat_lines = find_first_range_key("lattice ", pre_out_slice) + if len(lat_lines): + lat_line = lat_lines[0] + lat_mat = np.zeros([3, 3]) + for i in range(3): + line_text = pre_out_slice[lat_line + i + 1].strip().split() + for j in range(3): + lat_mat[i, j] = float(line_text[j]) + return lat_mat.T * bohr_to_ang + raise AttributeError("Lattice not found in pre_out_slice") + + +def _get_initial_coords(pre_out_slice: list[str]) -> np.ndarray: + """Return initial coordinates. + + Return the initial coordinates from the pre_out_slice, corresponding to all data cut from JOutStructure list + initialization. This is needed to ensure coordinate data that is not being updated (and therefore not being + logged in the out file) is still available. + + Args: + pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that + contains the initial coordinates information. + + Returns: + np.ndarray: The initial coordinates. + """ + lines = _get_ion_lines(pre_out_slice) + coords = np.zeros([len(lines), 3]) + for i, line in enumerate(lines): + line_text = pre_out_slice[line].strip().split()[2:] + for j in range(3): + coords[i, j] = float(line_text[j]) + coords_type_lines = find_first_range_key("coords-type", pre_out_slice) + if len(coords_type_lines): + coords_type = pre_out_slice[coords_type_lines[0]].strip().split()[1] + if coords_type.lower() != "cartesian": + coords = np.dot(coords, _get_initial_lattice(pre_out_slice)) + return coords + + +def _get_initial_species(pre_out_slice: list[str]) -> list[str]: + """Return initial species. + + Return the initial species from the pre_out_slice, corresponding to all data cut from JOutStructure list + initialization. This is needed to ensure species data that is not being updated (and therefore not being + logged in the out file) is still available. + + Args: + pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that + contains the initial species information. + + Returns: + list[str]: The initial species. + """ + lines = _get_ion_lines(pre_out_slice) + species_strs = [] + for line in lines: + species_strs.append(pre_out_slice[line].strip().split()[1]) + return species_strs + + +def _get_ion_lines(pre_out_slice: list[str]) -> list[int]: + """Return ion lines. + + Return the ion lines from the pre_out_slice, ensuring that all the ion lines are consecutive. + + Args: + pre_out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) that + contains the ion lines information. + + Returns: + list[int]: The ion lines. + """ + _lines = find_first_range_key("ion ", pre_out_slice) + if not len(_lines): + raise AttributeError("Ion lines not found in pre_out_slice") + gaps = [_lines[i + 1] - _lines[i] for i in range(len(_lines) - 1)] + if not all(g == 1 for g in gaps): + # TODO: Write the fix for this case + raise AttributeError("Ion lines not consecutive in pre_out_slice") + return _lines + + +def _get_joutstructure_list( + out_slice: list[str], + opt_type: str, + init_structure: Structure | None = None, +) -> list[JOutStructure]: + """Return list of JOutStructure objects. + + Get list of JStructure objects by splitting out_slice into slices and constructing + a JOutStructure object for each slice. Used in initialization. + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx). + init_structure (Structure | None): The initial structure if available, otherwise None. + + Returns: + list[JOutStructure]: The list of JOutStructure objects. + """ + out_bounds = _get_joutstructure_step_bounds(out_slice) + joutstructure_list: list[Structure | JOutStructure] = [] + for i, bounds in enumerate(out_bounds): + if i > 0: + init_structure = joutstructure_list[-1] + joutstructure_list.append( + JOutStructure._from_text_slice( + out_slice[bounds[0] : bounds[1]], + init_structure=init_structure, + opt_type=opt_type, + ) + ) + return joutstructure_list diff --git a/src/pymatgen/io/jdftx/outputs.py b/src/pymatgen/io/jdftx/outputs.py index b02bf331672..f61ea35360b 100644 --- a/src/pymatgen/io/jdftx/outputs.py +++ b/src/pymatgen/io/jdftx/outputs.py @@ -4,17 +4,15 @@ Note: JDFTXOutfile will be moved back to its own module once a more broad outputs class is written. - -@mkhorton - this file is ready to review """ from __future__ import annotations -import inspect import pprint from dataclasses import dataclass, field from typing import TYPE_CHECKING, Any +from pymatgen.core.trajectory import Trajectory from pymatgen.io.jdftx._output_utils import read_outfile_slices from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice @@ -24,7 +22,6 @@ class is written. import numpy as np from pymatgen.core.structure import Structure - from pymatgen.core.trajectory import Trajectory from pymatgen.io.jdftx.jelstep import JElSteps from pymatgen.io.jdftx.jminsettings import ( JMinSettingsElectronic, @@ -37,6 +34,85 @@ class is written. __author__ = "Ben Rich, Jacob Clary" +_jof_atr_from_last_slice = [ + "prefix", + "jstrucs", + "jsettings_fluid", + "jsettings_electronic", + "jsettings_lattice", + "jsettings_ionic", + "xc_func", + "lattice_initial", + "lattice_final", + "lattice", + "a", + "b", + "c", + "fftgrid", + "geom_opt", + "geom_opt_type", + "efermi", + "egap", + "emin", + "emax", + "homo", + "lumo", + "homo_filling", + "lumo_filling", + "is_metal", + "converged", + "etype", + "broadening_type", + "broadening", + "kgrid", + "truncation_type", + "truncation_radius", + "pwcut", + "rhocut", + "pp_type", + "total_electrons", + "semicore_electrons", + "valence_electrons", + "total_electrons_uncharged", + "semicore_electrons_uncharged", + "valence_electrons_uncharged", + "nbands", + "atom_elements", + "atom_elements_int", + "atom_types", + "spintype", + "nspin", + "nat", + "atom_coords_initial", + "atom_coords_final", + "atom_coords", + "structure", + "has_solvation", + "fluid", + "is_gc", + "eopt_type", + "elecmindata", + "stress", + "strain", + "nstep", + "e", + "grad_k", + "alpha", + "linmin", + "abs_magneticmoment", + "tot_magneticmoment", + "mu", + "elec_nstep", + "elec_e", + "elec_grad_k", + "elec_alpha", + "elec_linmin", + "electronic_output", + "t_s", + "ecomponents", +] + + @dataclass class JDFTXOutfile: """ @@ -53,8 +129,6 @@ class JDFTXOutfile: call of the JDFTx executable. Subsequent JDFTx calls within the same directory and prefix will append outputs to the same out file. More than one slice may correspond to restarted calculations, geom + single point calculations, or optimizations done with 3rd-party wrappers like ASE. - - Properties: prefix (str): The prefix of the most recent JDFTx call. jstrucs (JOutStructures): The JOutStructures object from the most recent JDFTx call. This object contains a series of JOutStructure objects in its 'slices' attribute, each corresponding to a single structure @@ -89,6 +163,7 @@ class JDFTXOutfile: geom_opt_type (str): The type of geometry optimization performed in the most recent JDFTx call. Options are 'lattice' or 'ionic' if geom_opt, else "single point". ('lattice' optimizations perform ionic optimizations as well unless ion positions are given in direct coordinates). + ecomponents (dict): The components of the total energy in eV of the most recent JDFTx call. efermi (float): The Fermi energy in eV of the most recent JDFTx call. Equivalent to "mu". egap (float): The band gap in eV of the most recent JDFTx call. (Only available if eigstats was dumped). emin (float): The minimum energy in eV (smallest Kohn-Sham eigenvalue) of the most recent JDFTx call. (Only @@ -104,7 +179,7 @@ class JDFTXOutfile: is_metal (bool): True if fillings of homo and lumo band-states are off-set by 1 and 0 by at least an arbitrary tolerance of 0.01 (ie 1 - 0.015 and 0.012 for homo/lumo fillings would be metallic, while 1-0.001 and 0 would not be). (Only available if eigstats was dumped). - is_converged (bool): True if most recent SCF cycle converged (and geom forces converged is calc is geom_opt) + converged (bool): True if most recent SCF cycle converged (and geom forces converged is calc is geom_opt) etype (str): String representation of total energy-type of system. Commonly "G" (grand-canonical potential) for GC calculations, and "F" for canonical (fixed electron count) calculations. broadening_type (str): Type of broadening for electronic filling about Fermi-level requested. Either "Fermi", @@ -179,6 +254,80 @@ class JDFTXOutfile: """ slices: list[JDFTXOutfileSlice] = field(default_factory=list) + prefix: str = field(init=False) + jstrucs: JOutStructures = field(init=False) + jsettings_fluid: JMinSettingsFluid = field(init=False) + jsettings_electronic: JMinSettingsElectronic = field(init=False) + jsettings_lattice: JMinSettingsLattice = field(init=False) + jsettings_ionic: JMinSettingsIonic = field(init=False) + xc_func: str = field(init=False) + lattice_initial: np.ndarray = field(init=False) + lattice_final: np.ndarray = field(init=False) + lattice: np.ndarray = field(init=False) + a: float = field(init=False) + b: float = field(init=False) + c: float = field(init=False) + fftgrid: list[int] = field(init=False) + geom_opt: bool = field(init=False) + geom_opt_type: str = field(init=False) + efermi: float = field(init=False) + egap: float = field(init=False) + emin: float = field(init=False) + emax: float = field(init=False) + homo: float = field(init=False) + lumo: float = field(init=False) + homo_filling: float = field(init=False) + lumo_filling: float = field(init=False) + is_metal: bool = field(init=False) + converged: bool = field(init=False) + etype: str = field(init=False) + broadening_type: str = field(init=False) + broadening: float = field(init=False) + kgrid: list[int] = field(init=False) + truncation_type: str = field(init=False) + truncation_radius: float = field(init=False) + pwcut: float = field(init=False) + rhocut: float = field(init=False) + pp_type: str = field(init=False) + total_electrons: float = field(init=False) + semicore_electrons: int = field(init=False) + valence_electrons: float = field(init=False) + total_electrons_uncharged: int = field(init=False) + semicore_electrons_uncharged: int = field(init=False) + valence_electrons_uncharged: int = field(init=False) + nbands: int = field(init=False) + atom_elements: list[str] = field(init=False) + atom_elements_int: list[int] = field(init=False) + atom_types: list[str] = field(init=False) + spintype: str = field(init=False) + nspin: int = field(init=False) + nat: int = field(init=False) + atom_coords_initial: list[list[float]] = field(init=False) + atom_coords_final: list[list[float]] = field(init=False) + atom_coords: list[list[float]] = field(init=False) + structure: Structure = field(init=False) + trajectory: Trajectory = field(init=False) + has_solvation: bool = field(init=False) + fluid: str = field(init=False) + is_gc: bool = field(init=False) + eopt_type: str = field(init=False) + elecmindata: JElSteps = field(init=False) + stress: np.ndarray = field(init=False) + strain: np.ndarray = field(init=False) + nstep: int = field(init=False) + e: float = field(init=False) + grad_k: float = field(init=False) + alpha: float = field(init=False) + linmin: float = field(init=False) + abs_magneticmoment: float = field(init=False) + tot_magneticmoment: float = field(init=False) + mu: float = field(init=False) + elec_nstep: int = field(init=False) + elec_e: float = field(init=False) + elec_grad_k: float = field(init=False) + elec_alpha: float = field(init=False) + elec_linmin: float = field(init=False) + electronic_output: float = field(init=False) @classmethod def from_file(cls, file_path: str | Path, is_bgw: bool = False, none_slice_on_error: bool = False) -> JDFTXOutfile: @@ -202,6 +351,27 @@ def from_file(cls, file_path: str | Path, is_bgw: bool = False, none_slice_on_er ] return cls(slices=slices) + def __post_init__(self): + if len(self.slices): + for var in _jof_atr_from_last_slice: + setattr(self, var, getattr(self.slices[-1], var)) + self.trajectory = self._get_trajectory() + + def _get_trajectory(self) -> Trajectory: + """Set the trajectory attribute of the JDFTXOutfile object.""" + constant_lattice = True + structures = [] + for _i, slc in enumerate(self.slices): + structures += slc.jstrucs.slices + if constant_lattice and (slc.jsettings_lattice is not None): + if "niterations" in slc.jsettings_lattice.params: + if int(slc.jsettings_lattice.params["niterations"]) > 1: + constant_lattice = False + else: + constant_lattice = False + + return Trajectory.from_structures(structures=structures, constant_lattice=constant_lattice) + def to_dict(self) -> dict: """ Convert the JDFTXOutfile object to a dictionary. @@ -211,1138 +381,46 @@ def to_dict(self) -> dict: """ dct = {} for fld in self.__dataclass_fields__: + if fld == "slices": + dct[fld] = [slc.to_dict() for slc in self.slices] + continue value = getattr(self, fld) dct[fld] = value - - for name, _obj in inspect.getmembers(type(self), lambda o: isinstance(o, property)): - dct[name] = getattr(self, name) return dct ########################################################################### - # Properties inherited from most recent JDFTXOutfileSlice + # Magic methods ########################################################################### - @property - def prefix(self) -> str: - """ - The prefix of the most recent JDFTx call. - - Returns: - str: The prefix from the most recent JOutStructure. - """ - if len(self.slices): - return self.slices[-1].prefix - raise AttributeError("Property prefix inaccessible due to empty slices class field") - - @property - def jstrucs(self) -> JOutStructures: - """ - Return jstrucs from most recent JOutStructure. - - Returns: - JOutStructures: The JOutStructures object from the most recent JDFTx call. - """ - if len(self.slices): - return self.slices[-1].jstrucs - raise AttributeError("Property jstrucs inaccessible due to empty slices class field") - - @property - def jsettings_fluid( - self, - ) -> JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: - """ - Return jsettings_fluid from most recent JOutStructure. - - Returns: - JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: The JMinSettingsFluid - object from the most recent JDFTx call. - """ - if len(self.slices): - return self.slices[-1].jsettings_fluid - raise AttributeError("Property jsettings_fluid inaccessible due to empty slices class field") - - @property - def jsettings_electronic( - self, - ) -> JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: - """ - Return jsettings_electronic from most recent JOutStructure. - - Returns: - JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: The - JMinSettingsElectronic object from the most recent JDFTx call. - """ - if len(self.slices): - return self.slices[-1].jsettings_electronic - raise AttributeError("Property jsettings_electronic inaccessible due to empty slices class field") - - @property - def jsettings_lattice( - self, - ) -> JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: - """ - Return jsettings_lattice from most recent JOutStructure. - - Returns: - JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: The - JMinSettingsLattice object from the most recent JDFTx call. - """ - if len(self.slices): - return self.slices[-1].jsettings_lattice - raise AttributeError("Property jsettings_lattice inaccessible due to empty slices class field") - - @property - def jsettings_ionic( - self, - ) -> JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: - """ - Return jsettings_ionic from most recent JOutStructure. - - Returns: - JMinSettingsFluid | JMinSettingsElectronic | JMinSettingsLattice | JMinSettingsIonic: The JMinSettingsIonic - object from the most recent JDFTx call. - """ - if len(self.slices): - return self.slices[-1].jsettings_ionic - raise AttributeError("Property jsettings_ionic inaccessible due to empty slices class field") - - @property - def xc_func(self) -> str: - """ - Return xc_func from most recent JOutStructure. - - Returns: - str: The name of the exchange correlation functional used for the calculation. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].xc_func - raise AttributeError("Property xc_func inaccessible due to empty slices class field") - - @property - def lattice_initial(self) -> np.ndarray: - """ - Returns the initial lattice vectors from the most recent JOutStructure. - - Returns: - np.ndarray: The initial lattice vectors. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].lattice_initial - raise AttributeError("Property lattice_initial inaccessible due to empty slices class field") - - @property - def lattice_final(self) -> np.ndarray: - """ - Returns the final lattice vectors from the most recent JOutStructure. - - Returns: - np.ndarray: The final lattice vectors. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].lattice_final - raise AttributeError("Property lattice_final inaccessible due to empty slices class field") - - @property - def lattice(self) -> np.ndarray: - """ - Returns the lattice vectors from the most recent JOutStructure. - - Returns: - np.ndarray: The lattice vectors. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].lattice - raise AttributeError("Property lattice inaccessible due to empty slices class field") - - @property - def a(self) -> float: - """ - Returns the length of the first lattice vector from the most recent JOutStructure. - - Returns: - float: The length of the first lattice vector in Angstroms. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].a - raise AttributeError("Property a inaccessible due to empty slices class field") - - @property - def b(self) -> float: - """ - Returns the length of the second lattice vector from the most recent JOutStructure. - - Returns: - float: The length of the second lattice vector in Angstroms. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].b - raise AttributeError("Property b inaccessible due to empty slices class field") - - @property - def c(self) -> float: - """ - Returns the length of the third lattice vector from the most recent JOutStructure. - - Returns: - float: The length of the third lattice vector in Angstroms. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].c - raise AttributeError("Property c inaccessible due to empty slices class field") - - @property - def fftgrid(self) -> list[int]: - """ - Returns the FFT grid shape from the most recent JOutStructure. - - Returns: - list[int]: The shape of the electronic density array. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].fftgrid - raise AttributeError("Property fftgrid inaccessible due to empty slices class field") - - @property - def geom_opt(self) -> bool: - """ - Returns whether the most recent JOutStructure included a geometric optimization. - - Returns: - bool: True if the calculation included a geometric optimization, False otherwise. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].geom_opt - raise AttributeError("Property geom_opt inaccessible due to empty slices class field") - - @property - def geom_opt_type(self) -> str: - """ - Return geom_opt_type from most recent JOutStructure. - - Returns: - str: The type of geometric optimization performed (lattice, ionic, or single point). - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].geom_opt_type - raise AttributeError("Property geom_opt_type inaccessible due to empty slices class field") - - @property - def efermi(self) -> float | None: - """ - Return efermi from most recent JOutStructure. - - Returns: - float | None: The energy of the Fermi level in eV. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].efermi - raise AttributeError("Property efermi inaccessible due to empty slices class field") - - @property - def egap(self) -> float | None: - """ - Return egap from most recent JOutStructure. - - Returns: - float | None: The size of the band gap in eV. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].egap - raise AttributeError("Property egap inaccessible due to empty slices class field") - - @property - def emin(self) -> float | None: - """ - Return emin from most recent JOutStructure. - - Returns: - float | None: The lowest Kohn-Sham eigenvalue in eV. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].emin - raise AttributeError("Property emin inaccessible due to empty slices class field") - - @property - def emax(self) -> float | None: - """ - Return emax from most recent JOutStructure. - - Returns: - float | None: The highest Kohn-Sham eigenvalue in eV. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].emax - raise AttributeError("Property emax inaccessible due to empty slices class field") - - @property - def homo(self) -> float | None: - """ - Return homo from most recent JOutStructure. - - Returns: - float | None: The energy of last band-state before Fermi level (Highest Occupied Molecular Orbital). - None if eigstats are not dumped. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].homo - raise AttributeError("Property homo inaccessible due to empty slices class field") - - @property - def lumo(self) -> float | None: - """ - Return lumo from most recent JOutStructure. - - Returns: - float | None: The energy of first band-state after Fermi level (Lowest Unoccupied Molecular Orbital). - None if eigstats are not dumped. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].lumo - raise AttributeError("Property lumo inaccessible due to empty slices class field") - - @property - def homo_filling(self) -> float | None: - """ - Return homo_filling from most recent JOutStructure. - - Returns: - float | None: The filling at the "homo" energy level. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].homo_filling - raise AttributeError("Property homo_filling inaccessible due to empty slices class field") - - @property - def lumo_filling(self) -> float | None: - """ - Return lumo_filling from most recent JOutStructure. - - Returns: - float | None: The filling at the "lumo" energy level. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].lumo_filling - raise AttributeError("Property lumo_filling inaccessible due to empty slices class field") + def __getitem__(self, key: int | str) -> JDFTXOutfileSlice | Any: + """Return item. - @property - def is_metal(self) -> bool | None: - """ - Return is_metal from most recent JOutStructure. + Args: + key (int | str): The key of the item. Returns: - bool | None: True if fillings of homo and lumo band-states are off-set by 1 and 0 by at least an arbitrary - tolerance of 0.01. None if eigstats are not dumped. + JDFTXOutfileSlice | Any: The value of the item. Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].is_metal - raise AttributeError("Property is_metal inaccessible due to empty slices class field") - - @property - def is_converged(self) -> bool | None: - """Return True if calculation converged. - - Returns: - bool: True if the electronic and geometric optimization have converged (or only the former if a single-point - calculation). - """ - if len(self.slices): - return self.slices[-1].is_converged - raise AttributeError("Property is_converged inaccessible due to empty slices class field") - - @property - def etype(self) -> str | None: - """ - Return etype from most recent JOutStructure. - - Returns: - str | None: The string representation of the energy type by which the electronic ensemble was minimized - (G, grand-canonical potential for grand-canonical ensemble; F, Helmholtz, for canonical ensemble). - """ - if len(self.slices): - return self.slices[-1].etype - raise AttributeError("Property etype inaccessible due to empty slices class field") - - @property - def broadening_type(self) -> str: - """ - Return broadening_type from most recent JOutStructure. - - Returns: - str: The function used for smearing electronic filling about the Fermi level. - """ - if len(self.slices): - return self.slices[-1].broadening_type - raise AttributeError("Property broadening_type inaccessible due to empty slices class field") - - @property - def broadening(self) -> float: - """ - Return broadening from most recent JOutStructure. - - Returns: - float: The parameter controlling the magnitude of broadening of electronic filling about the Fermi level. - """ - if len(self.slices): - return self.slices[-1].broadening - raise AttributeError("Property broadening inaccessible due to empty slices class field") - - @property - def kgrid(self) -> list: - """ - Return kgrid from most recent JOutStructure. - - Returns: - list: The shape of the k-point mesh used to sample the Brillouin-zone of the unit cell (equivalent to kpoint - folding). - """ - if len(self.slices): - return self.slices[-1].kgrid - raise AttributeError("Property kgrid inaccessible due to empty slices class field") - - @property - def truncation_type(self) -> str: - """ - Return truncation_type from most recent JOutStructure. - - Returns: - str: The type of Coloumb truncation used to avoid interaction with neighboring periodic images. ("Periodic" - if no truncation) - """ - if len(self.slices): - return self.slices[-1].truncation_type - raise AttributeError("Property truncation_type inaccessible due to empty slices class field") - - @property - def truncation_radius(self) -> float | None: - """ - Return truncation_radius from most recent JOutStructure. - - Returns: - float | None: The radius of coloumb truncation boundary in Bohr (not None iff truncation_type is spherical). - """ - if len(self.slices): - return self.slices[-1].truncation_radius - raise AttributeError("Property truncation_radius inaccessible due to empty slices class field") - - @property - def pwcut(self) -> float: - """ - Return pwcut from most recent JOutStructure. - - Returns: - float: The energy cutoff for planewaves entering the basis set in Hartree. + TypeError: If the key type is invalid. """ - if len(self.slices): - return self.slices[-1].pwcut - raise AttributeError("Property pwcut inaccessible due to empty slices class field") + val = None + if type(key) is int: + val = self.slices[key] + elif type(key) is str: + val = getattr(self, key) + else: + raise TypeError(f"Invalid key type: {type(key)}") + return val - @property - def rhocut(self) -> float: - """ - Return rhocut from most recent JOutStructure. + def __len__(self) -> int: + """Return length of JDFTXOutfile object. Returns: - float: The energy cutoff for the resolution of the real-space grid in Hartree. - """ - if len(self.slices): - return self.slices[-1].rhocut - raise AttributeError("Property rhocut inaccessible due to empty slices class field") - - @property - def pp_type(self) -> str | None: - """ - Return pp_type from most recent JOutStructure. - - Returns: - str | None: The name of the pseudopotential library used for the calculation. Only "GBRV" and "SG15" are - supported by this output parser, otherwise pp_type is None. - """ - if len(self.slices): - return self.slices[-1].pp_type - raise AttributeError("Property pp_type inaccessible due to empty slices class field") - - @property - def total_electrons(self) -> float: - """ - Return total_electrons from most recent JOutStructure. - - Returns: - float: The total number of electrons. - """ - if len(self.slices): - return self.slices[-1].total_electrons - raise AttributeError("Property total_electrons inaccessible due to empty slices class field") - - @property - def semicore_electrons(self) -> int: - """ - Return semicore_electrons from most recent JOutStructure. - - Returns: - int: The number of semicore electrons discluded from pseudopotentials but not part of the atom's valence - shell. - """ - if len(self.slices): - return self.slices[-1].semicore_electrons - raise AttributeError("Property semicore_electrons inaccessible due to empty slices class field") - - @property - def valence_electrons(self) -> float: - """ - Return valence_electrons from most recent JOutStructure. - - Returns: - float: The number of valence electrons. - """ - if len(self.slices): - return self.slices[-1].valence_electrons - raise AttributeError("Property valence_electrons inaccessible due to empty slices class field") - - @property - def total_electrons_uncharged(self) -> int: - """ - Return total_electrons_uncharged from most recent JOutStructure. - - Returns: - int: The number of electrons required to reach a neutral cell charge. - """ - if len(self.slices): - return self.slices[-1].total_electrons_uncharged - raise AttributeError("Property total_electrons_uncharged inaccessible due to empty slices class field") - - @property - def semicore_electrons_uncharged(self) -> int: - """ - Return semicore_electrons_uncharged from most recent JOutStructure. - - Returns: - int: The number of semicore electrons uncharged. - """ - if len(self.slices): - return self.slices[-1].semicore_electrons_uncharged - raise AttributeError("Property semicore_electrons_uncharged inaccessible due to empty slices class field") - - @property - def valence_electrons_uncharged(self) -> int: - """ - Return valence_electrons_uncharged from most recent JOutStructure. - - Returns: - int: The number of valence electrons uncharged. - """ - if len(self.slices): - return self.slices[-1].valence_electrons_uncharged - raise AttributeError("Property valence_electrons_uncharged inaccessible due to empty slices class field") - - @property - def nbands(self) -> int: - """ - Returns the number of bands used in the calculation from the most recent JOutStructure. - - Returns: - int: The number of bands used in the calculation. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].nbands - raise AttributeError("Property nbands inaccessible due to empty slices class field") - - @property - def atom_elements(self) -> list[str]: - """ - Returns the list of each ion's element symbol in the most recent JDFTx call from the most recent JOutStructure. - - Returns: - list[str]: The list of each ion's element symbol in the most recent JDFTx call. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].atom_elements - raise AttributeError("Property atom_elements inaccessible due to empty slices class field") - - @property - def atom_elements_int(self) -> list[int]: - """ - Returns the list of ion's atomic numbers in the most recent JDFTx call from the most recent JOutStructure. - - Returns: - list[int]: The list of ion's atomic numbers in the most recent JDFTx call. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].atom_elements_int - raise AttributeError("Property atom_elements_int inaccessible due to empty slices class field") - - @property - def atom_types(self) -> list: - """ - Returns the non-repeating list of each ion's element symbol in the most recent JDFTx call from the most recent - JOutStructure. - - Returns: - list: The non-repeating list of each ion's element symbol in the most recent JDFTx call. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].atom_types - raise AttributeError("Property atom_types inaccessible due to empty slices class field") - - @property - def spintype(self) -> str: - """ - Returns the way spin was incorporated in the most recent JDFTx call from the most recent JOutStructure. - - Returns: - str: The way spin was incorporated in the most recent JDFTx call. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].spintype - raise AttributeError("Property spintype inaccessible due to empty slices class field") - - @property - def nspin(self) -> int: - """ - Returns the number of spins used in the calculation from the most recent JOutStructure. - - Returns: - int: The number of spins used in the calculation. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].nspin - raise AttributeError("Property nspin inaccessible due to empty slices class field") - - @property - def nat(self) -> int: - """ - Returns the number of atoms in the most recent JDFTx call from the most recent JOutStructure. - - Returns: - int: The number of atoms in the most recent JDFTx call. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].nat - raise AttributeError("Property nat inaccessible due to empty slices class field") - - @property - def atom_coords_initial(self) -> list[list[float]]: - """ - Returns the initial atomic coordinates from the most recent JOutStructure. - - Returns: - list[list[float]]: The initial atomic coordinates. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].atom_coords_initial - raise AttributeError("Property atom_coords_initial inaccessible due to empty slices class field") - - @property - def atom_coords_final(self) -> list[list[float]]: - """ - Returns the final atomic coordinates from the most recent JOutStructure. - - Returns: - list[list[float]]: The final atomic coordinates. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].atom_coords_final - raise AttributeError("Property atom_coords_final inaccessible due to empty slices class field") - - @property - def atom_coords(self) -> list[list[float]]: - """ - Returns the atomic coordinates from the most recent JOutStructure. - - Returns: - list[list[float]]: The atomic coordinates. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].atom_coords - raise AttributeError("Property atom_coords inaccessible due to empty slices class field") - - @property - def structure(self) -> Structure: - """ - Returns the structure from the most recent JOutStructure. - - Returns: - Structure: The structure from the most recent JOutStructure. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].structure - raise AttributeError("Property structure inaccessible due to empty slices class field") - - @property - def trajectory(self) -> Trajectory: - """ - Returns the trajectory from the most recent JOutStructure. - - Returns: - Trajectory: The trajectory from the most recent JOutStructure. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].trajectory - raise AttributeError("Property trajectory inaccessible due to empty slices class field") - - @property - def has_solvation(self) -> bool: - """ - Returns whether the most recent JDFTx call included a solvation calculation from the most recent JOutStructure. - - Returns: - bool: True if the most recent JDFTx call included a solvation calculation, False otherwise. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].has_solvation - raise AttributeError("Property has_solvation inaccessible due to empty slices class field") - - @property - def fluid(self) -> str: - """ - Returns the name of the implicit solvent used in the calculation from the most recent JOutStructure. - - Returns: - str: The name of the implicit solvent used in the calculation. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].fluid - raise AttributeError("Property fluid inaccessible due to empty slices class field") - - @property - def is_gc(self) -> bool: - """ - Returns whether the most recent slice is a grand canonical calculation from the most recent JOutStructure. - - Returns: - bool: True if the most recent slice is a grand canonical calculation, False otherwise. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].is_gc - raise AttributeError("Property is_gc inaccessible due to empty slices class field") - - ########################################################################### - # Properties inherited from most recent JDFTXOutfileSlice directly through - # the JDFTXOutfileSlice object's jstrucs class variable. - ########################################################################### - - @property - def eopt_type(self) -> str: - """ - Returns the eopt_type from the most recent JOutStructure. - - Returns: - str: The eopt_type from the most recent JOutStructure. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].eopt_type - raise AttributeError("Property eopt_type inaccessible due to empty jstrucs class field") - - @property - def elecmindata(self) -> JElSteps: - """ - Returns the elecmindata from the most recent JOutStructure. - - Returns: - JElSteps: The elecmindata from the most recent JOutStructure. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].elecmindata - raise AttributeError("Property elecmindata inaccessible due to empty jstrucs class field") - - @property - def stress(self) -> np.ndarray: - """ - Returns the stress tensor from the most recent JOutStructure. - - Returns: - np.ndarray: The stress tensor of the unit cell in units eV/A^3. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].stress - raise AttributeError("Property stress inaccessible due to empty jstrucs class field") - - @property - def strain(self) -> np.ndarray: - """ - Returns the strain tensor from the most recent JOutStructure. - - Returns: - np.ndarray: The unitless strain tensor. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].strain - raise AttributeError("Property strain inaccessible due to empty jstrucs class field") - - @property - def nstep(self) -> int: - """ - Returns the (geometric) step number from the most recent JOutStructure. - - Returns: - int: The (geometric) step number from the most recent JOutStructure. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].nstep - raise AttributeError("Property nstep inaccessible due to empty jstrucs class field") - - @property - def e(self) -> float: - """ - Returns the energy from the most recent JOutStructure. - - Returns: - float: The energy of the system's etype in eV. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].e - raise AttributeError("Property e inaccessible due to empty jstrucs class field") - - @property - def grad_k(self) -> float: - """ - Returns the (geometric) grad_k from the most recent JOutStructure. - - Returns: - float: The final norm of the preconditioned gradient for geometric optimization of the most recent JDFTx - call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). - (written as "|grad|_K" in JDFTx output). - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].grad_k - raise AttributeError("Property grad_k inaccessible due to empty jstrucs class field") - - @property - def alpha(self) -> float: - """ - Returns the (geometric) alpha from the most recent JOutStructure. - - Returns: - float: The geometric step size along the line minimization. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].alpha - raise AttributeError("Property alpha inaccessible due to empty jstrucs class field") - - @property - def linmin(self) -> float: - """ - Returns the (geometric) linmin from the most recent JOutStructure. - - Returns: - float: The final normalized projection of the geometric step direction onto the gradient for the most recent - JDFTx call. - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].linmin - raise AttributeError("Property linmin inaccessible due to empty jstrucs class field") - - @property - def nelectrons(self) -> float: - """ - Returns the nelectrons from the most recent JOutStructure. - - Returns: - float: The number of electrons (equivalent to total_electrons). - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].nelectrons - raise AttributeError("Property nelectrons inaccessible due to empty jstrucs class field") - - @property - def abs_magneticmoment(self) -> float | None: - """ - Returns the abs_magneticmoment from the most recent JOutStructure. - - Returns: - float | None: The absolute magnetic moment of electronic density. (None if restricted spin) - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].abs_magneticmoment - raise AttributeError("Property abs_magneticmoment inaccessible due to empty jstrucs class field") - - @property - def tot_magneticmoment(self) -> float | None: - """ - Returns the tot_magneticmoment from the most recent JOutStructure. - - Returns: - float | None: The total magnetic moment of the electronic density. (None if restricted spin) - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].tot_magneticmoment - raise AttributeError("Property tot_magneticmoment inaccessible due to empty jstrucs class field") - - @property - def mu(self) -> float: - """ - Returns the mu from the most recent JOutStructure. - - Returns: - float: The mu from the most recent JOutStructure. (Equivalent to efermi) - - Raises: - AttributeError: If the slices class field is empty. - """ - if len(self.slices): - return self.slices[-1].mu - raise AttributeError("Property mu inaccessible due to empty jstrucs class field") - - ########################################################################### - # Electronic properties with symbol disambiguation inherited from most - # recent JDFTXOutfileSlice directly through the JDFTXOutfileSlice - # object's jstrucs class variable. - ########################################################################### - - @property - def elec_nstep(self) -> int: - """ - Return the most recent electronic step number. - - Returns: - int: The most recent electronic step number. - """ - if len(self.slices): - return self.slices[-1].elec_nstep - raise AttributeError("Property elec_inter inaccessible due to empty jstrucs class field") - - @property - def elec_e(self) -> float: - """ - Return the most recent electronic energy. - - Returns: - float: The most recent electronic energy. - """ - if len(self.slices): - return self.slices[-1].elec_e - raise AttributeError("Property elec_e inaccessible due to empty jstrucs class field") - - @property - def elec_grad_k(self) -> int: - """ - Return the most recent electronic grad_k. (Equivalent to grad_k but for electronic line minimization) - - Returns: - float: The most recent electronic grad_k. - """ - if len(self.slices): - return self.slices[-1].elec_grad_k - raise AttributeError("Property elec_grad_k inaccessible due to empty jstrucs class field") - - @property - def elec_alpha(self) -> float: - """ - Return the most recent electronic alpha. (Equivalent to alpha but for electronic line minimization) - - Returns: - float: The most recent electronic alpha. - """ - if len(self.slices): - return self.slices[-1].elec_alpha - raise AttributeError("Property elec_alpha inaccessible due to empty jstrucs class field") - - @property - def elec_linmin(self) -> float: - """ - Return the most recent electronic linmin. (Equivalent to linmin but for electronic line minimization) - - Returns: - float: The most recent electronic linmin. - """ - if len(self.slices): - return self.slices[-1].elec_linmin - raise AttributeError("Property elec_linmin inaccessible due to empty jstrucs class field") - - ########################################################################### - # Magic methods - ########################################################################### - - def __getitem__(self, key: int | str) -> JDFTXOutfileSlice | Any: - """Return item. - - Args: - key (int | str): The key of the item. - - Returns: - JDFTXOutfileSlice | Any: The value of the item. - - Raises: - TypeError: If the key type is invalid. - """ - val = None - if type(key) is int: - val = self.slices[key] - elif type(key) is str: - val = getattr(self, key) - else: - raise TypeError(f"Invalid key type: {type(key)}") - return val - - def __len__(self) -> int: - """Return length of JDFTXOutfile object. - - Returns: - int: The number of geometric optimization steps in the JDFTXOutfile object. + int: The number of geometric optimization steps in the JDFTXOutfile object. """ return len(self.slices) - def __getattr__(self, name: str) -> Any: - """Return attribute. - - Args: - name (str): The name of the attribute. - - Returns: - Any: The value of the attribute. - - Raises: - AttributeError: If the attribute is not found. - """ - if name in self.__dict__: - return self.__dict__[name] - - for cls in inspect.getmro(self.__class__): - if name in cls.__dict__ and isinstance(cls.__dict__[name], property): - return cls.__dict__[name].__get__(self) - - if hasattr(self.slices[-1], name): - return getattr(self.slices[-1], name) - - raise AttributeError(f"{self.__class__.__name__} not found: {name}") - def __str__(self) -> str: """Return string representation of JDFTXOutfile object. diff --git a/tests/io/jdftx/conftest.py b/tests/io/jdftx/conftest.py index 317d006df69..20f7f82aa21 100644 --- a/tests/io/jdftx/conftest.py +++ b/tests/io/jdftx/conftest.py @@ -137,8 +137,9 @@ def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): assert joutfile.trajectory is not None assert joutfile.electronic_output is not None assert joutfile.structure is not None - joutfile[-1].jstrucs = None - assert joutfile.is_converged is None + # # Commenting out as we are no longer accessing "is_converged" as a property + # joutfile[-1].jstrucs = None + # assert joutfile.is_converged is None example_sp_outfile_path = ex_out_files_dir / Path("example_sp.out") @@ -179,7 +180,7 @@ def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): "nbands": 174, "nat": 16, "t_s": 165.87, - "opt_type": None, + "geom_opt_type": "single point", "prefix": "jdft", "etype": "F", "converged": True, @@ -223,7 +224,7 @@ def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): "nbands": 42, "nat": 8, "t_s": 314.16, - "opt_type": "LatticeMinimize", + "geom_opt_type": "lattice", "prefix": "$VAR", "etype": "F", "converged": True, @@ -268,7 +269,7 @@ def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): "nbands": 195, "nat": 41, "t_s": 2028.57, - "opt_type": "IonicMinimize", + "geom_opt_type": "ionic", "prefix": "$VAR", "etype": "G", "converged": True, diff --git a/tests/io/jdftx/test_jdftxoutfileslice.py b/tests/io/jdftx/test_jdftxoutfileslice.py index b25df6e472e..b12ad4e847f 100644 --- a/tests/io/jdftx/test_jdftxoutfileslice.py +++ b/tests/io/jdftx/test_jdftxoutfileslice.py @@ -26,7 +26,7 @@ def test_jdftxoutfileslice_stringify(): def test_jdftxoutfileslice_converge(): joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) - assert joutslice.is_converged + assert joutslice.converged def test_jdftxoutfileslice_trajectory(): @@ -35,7 +35,7 @@ def test_jdftxoutfileslice_trajectory(): assert isinstance(traj, Trajectory) del joutslice.jsettings_lattice.params["niterations"] with pytest.raises(ValueError, match=re.escape("Unknown issue due to partial initialization of settings objects.")): - traj = joutslice.trajectory + joutslice._set_trajectory() def test_get_broadeningvars(): @@ -81,12 +81,18 @@ def test_get_eigstats_varsdict(): evardict = joutslice._get_eigstats_varsdict([], "$VAR") for key in evardict: assert evardict[key] is None + # Initializing eigvars with no data will set all to None EXCEPT efermi which has "mu" as a backup reference joutslice._set_eigvars([]) for key in evardict: if key != "efermi": assert getattr(joutslice, key) is None - for key in ["efermi", "mu"]: - assert getattr(joutslice, key) is not None + # Setting mu, _mu_backup, and jstrucs to None before _set_eigvars([]) will set efermi to None + joutslice.mu = None + joutslice._mu_backup = None + joutslice.jstrucs = None + joutslice._set_eigvars([]) + for key in evardict: + assert getattr(joutslice, key) is None def test_get_pp_type(): @@ -98,7 +104,7 @@ def test_get_pp_type(): def test_set_pseudo_vars_t1(): joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) - # Just need more bound sets than there are atom types + # 6 instances of "reading pseudopotential file" since all possible test files have less than 6 atom types text = [ "Reading pseudopotential file not_SG15/GBRV", "10 valence electrons ", @@ -119,8 +125,7 @@ def test_set_pseudo_vars_t1(): "10 valence electrons ", "", ] - joutslice._total_electrons_backup = None - joutslice.jstrucs = None + joutslice.total_electrons = None with pytest.raises(ValueError, match="Total electrons and semicore electrons must be set."): joutslice._set_pseudo_vars_t1(text) joutslice.atom_elements = None From 26d08f3b591bc0453e8a0e29f7f5c1e3f75b1388 Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Tue, 3 Dec 2024 14:22:14 -0700 Subject: [PATCH 12/18] adding **kwargs for JOutStructure for flexibility --- src/pymatgen/io/jdftx/joutstructure.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/pymatgen/io/jdftx/joutstructure.py b/src/pymatgen/io/jdftx/joutstructure.py index 251859c3573..2a3236dc008 100644 --- a/src/pymatgen/io/jdftx/joutstructure.py +++ b/src/pymatgen/io/jdftx/joutstructure.py @@ -166,12 +166,14 @@ def __init__( species: list[str], coords: list[np.ndarray], site_properties: dict[str, list], + **kwargs, ) -> None: super().__init__( lattice=lattice, species=species, coords=coords, site_properties=site_properties, + **kwargs, ) @classmethod From 2b23543536791c0420c002ce493cb41cbb62f552 Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Wed, 4 Dec 2024 14:23:39 -0700 Subject: [PATCH 13/18] Partial cleanup of tests --- src/pymatgen/io/jdftx/joutstructures.py | 1 + src/pymatgen/io/jdftx/outputs.py | 46 ++- tests/io/jdftx/conftest.py | 387 ----------------------- tests/io/jdftx/test_jdftxoutfile.py | 2 +- tests/io/jdftx/test_jdftxoutfileslice.py | 6 +- tests/io/jdftx/test_jelsteps.py | 13 +- tests/io/jdftx/test_joutstructure.py | 136 +------- tests/io/jdftx/test_joutstructures.py | 66 +--- tests/io/jdftx/test_output_utils.py | 54 ++++ tests/io/jdftx/test_repr_out.py | 45 ++- 10 files changed, 181 insertions(+), 575 deletions(-) delete mode 100644 tests/io/jdftx/conftest.py diff --git a/src/pymatgen/io/jdftx/joutstructures.py b/src/pymatgen/io/jdftx/joutstructures.py index 322d5d3f75c..54b94cc7e7c 100644 --- a/src/pymatgen/io/jdftx/joutstructures.py +++ b/src/pymatgen/io/jdftx/joutstructures.py @@ -130,6 +130,7 @@ class JOutStructures: elec_linmin: float | None = None charges: np.ndarray[float] | None = None magnetic_moments: np.ndarray[float] | None = None + selective_dynamics: list[int] | None = None @classmethod def _from_out_slice(cls, out_slice: list[str], opt_type: str = "IonicMinimize") -> JOutStructures: diff --git a/src/pymatgen/io/jdftx/outputs.py b/src/pymatgen/io/jdftx/outputs.py index f61ea35360b..d80902a05d7 100644 --- a/src/pymatgen/io/jdftx/outputs.py +++ b/src/pymatgen/io/jdftx/outputs.py @@ -10,6 +10,7 @@ class is written. import pprint from dataclasses import dataclass, field +from pathlib import Path from typing import TYPE_CHECKING, Any from pymatgen.core.trajectory import Trajectory @@ -17,8 +18,6 @@ class is written. from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice if TYPE_CHECKING: - from pathlib import Path - import numpy as np from pymatgen.core.structure import Structure @@ -329,6 +328,31 @@ class JDFTXOutfile: elec_linmin: float = field(init=False) electronic_output: float = field(init=False) + @classmethod + def from_calc_dir( + cls, calc_dir: str | Path, is_bgw: bool = False, none_slice_on_error: bool = False + ) -> JDFTXOutfile: + """ + Create a JDFTXOutfile object from a directory containing JDFTx out files. + + Args: + calc_dir (str | Path): The path to the directory containing the JDFTx out files. + is_bgw (bool): Mark True if data must be usable for BGW calculations. This will change the behavior of the + parser to be stricter with certain criteria. + none_slice_on_error (bool): If True, will return None if an error occurs while parsing a slice instead of + halting the parsing process. This can be useful for parsing files with multiple slices where some slices + may be incomplete or corrupted. + + Returns: + JDFTXOutfile: The JDFTXOutfile object. + """ + file_path = _find_jdftx_out_file(Path(calc_dir)) + texts = read_outfile_slices(file_path) + slices = [ + JDFTXOutfileSlice._from_out_slice(text, is_bgw=is_bgw, none_on_error=none_slice_on_error) for text in texts + ] + return cls(slices=slices) + @classmethod def from_file(cls, file_path: str | Path, is_bgw: bool = False, none_slice_on_error: bool = False) -> JDFTXOutfile: """ @@ -428,3 +452,21 @@ def __str__(self) -> str: str: The string representation of the JDFTXOutfile object. """ return pprint.pformat(self) + + +def _find_jdftx_out_file(calc_dir: Path) -> Path: + """ + Find the JDFTx out file in a directory. + + Args: + calc_dir (Path): The directory containing the JDFTx out file. + + Returns: + Path: The path to the JDFTx out file. + """ + out_files = list(calc_dir.glob("*.out")) + list(calc_dir.glob("out")) + if len(out_files) == 0: + raise FileNotFoundError("No JDFTx out file found in directory.") + if len(out_files) > 1: + raise FileNotFoundError("Multiple JDFTx out files found in directory.") + return out_files[0] diff --git a/tests/io/jdftx/conftest.py b/tests/io/jdftx/conftest.py deleted file mode 100644 index 20f7f82aa21..00000000000 --- a/tests/io/jdftx/conftest.py +++ /dev/null @@ -1,387 +0,0 @@ -from __future__ import annotations - -from pathlib import Path -from typing import TYPE_CHECKING, Any - -import pytest - -from pymatgen.core.units import Ha_to_eV, bohr_to_ang -from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice -from pymatgen.io.jdftx.outputs import JDFTXOutfile -from pymatgen.util.testing import TEST_FILES_DIR - -if TYPE_CHECKING: - from collections.abc import Callable - -################################################################################ -# General methods and variables -################################################################################ - -ex_out_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_out_files" -ex_out_file_sections_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_out_file_sections" -ex_in_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_in_files" -dump_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "tmp" - - -def object_hasall_known_simple(obj: Any, knowndict: dict): - for k in knowndict: - assert hasattr(obj, k) - - -def object_matchall_known_simple(obj: Any, knowndict: dict): - for k, v in knowndict.items(): - val = getattr(obj, k) - assert_same_value(val, v) - - -def assert_same_value(testval, knownval): - if type(testval) not in [tuple, list]: - assert isinstance(testval, type(knownval)) - if isinstance(testval, float): - assert testval == pytest.approx(knownval) - elif isinstance(testval, dict): - for k in knownval: - assert k in testval - assert_same_value(testval[k], knownval[k]) - elif testval is None: - assert knownval is None - else: - assert testval == knownval - else: - assert len(testval) == len(knownval) - for i in range(len(testval)): - assert_same_value(testval[i], knownval[i]) - - -def assert_slices_attribute_error( - init_meth: Callable, init_var: Any, varname: str, slicename: str, assert_2layer_error: bool = False -): - """Assert raises AttributeError upon certain conditions for slices attribute. - - Assert that varname property inherited from object's 'slices' type class variable - will always raise AttributeError if the 'slices' attribute is empty. If assert_2layer_error, - also assert that that final slice does not return None for that varname. - - Parameters: - ---------- - init_meth: callable - The method to initialize the object with. - init_var: Any - The variable to initialize the object with. - varname: str - The name of the attribute to test. - slicename: str - The name of the attribute that is a list of slices. - assert_2layer_error: bool - If True, assert that varname will raise AttributeError if the last slice's varname is None. - (The attribute will not accept None from the last slice) - (If returning None is okay as long as the slices are set, set this to False) - """ - obj = init_meth(init_var) - getattr(obj, varname) # No freakout here - setattr(getattr(obj, slicename)[-1], varname, None) - if assert_2layer_error: - with pytest.raises(AttributeError): - getattr(obj, varname) - else: - getattr(obj, varname) # No freakout here - setattr(obj, slicename, []) - with pytest.raises(AttributeError): - getattr(obj, varname) - - -def assert_slices_1layer_attribute_error(init_meth: Callable, init_var: Any, varname: str, slicename: str): - assert_slices_attribute_error(init_meth, init_var, varname, slicename, assert_2layer_error=False) - - -def assert_slices_2layer_attribute_error(init_meth: Callable, init_var: Any, varname: str, slicename: str): - assert_slices_attribute_error(init_meth, init_var, varname, slicename, assert_2layer_error=True) - - -################################################################################ -# JDFTXOutfile test methods and ref/known pairs -################################################################################ - - -def jdftxoutfile_fromfile_matches_known_simple(outfilefname: Path, knowndict: dict): - joutfile = JDFTXOutfile.from_file(outfilefname) - jdftxoutfile_matches_known_simple(joutfile, knowndict) - del joutfile - - -def jdftxoutfile_matches_known_simple(joutfile: JDFTXOutfile, knowndict: dict): - object_hasall_known_simple(joutfile, knowndict) - object_matchall_known_simple(joutfile, knowndict) - - -def jdftxoutfile_fromfile_matches_known(filename: Path, known: dict): - joutfile = JDFTXOutfile.from_file(filename) - jdftxoutfile_matches_known(joutfile, known) - del joutfile - - -def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): - assert isinstance(joutfile[-1], JDFTXOutfileSlice) - with pytest.raises(TypeError): - joutfile[{}] - for listlike in ( - joutfile.atom_coords, - joutfile.atom_coords_final, - joutfile.atom_coords_initial, - joutfile.atom_elements, - joutfile.atom_elements_int, - ): - assert len(listlike) == known["nat"] - assert len(joutfile.slices) == known["nSlices"] - # Not testing values yet, just testing they dont raise errors - assert joutfile.trajectory is not None - assert joutfile.electronic_output is not None - assert joutfile.structure is not None - # # Commenting out as we are no longer accessing "is_converged" as a property - # joutfile[-1].jstrucs = None - # assert joutfile.is_converged is None - - -example_sp_outfile_path = ex_out_files_dir / Path("example_sp.out") -example_sp_outfile_known = { - "nat": 16, - "nSlices": 1, -} -example_sp_outfile_known_ecomp = { - "F": -1940.762261217305650 * Ha_to_eV, - "TS": -0.0001776512106456 * Ha_to_eV, - "Etot": -1940.7624388685162558 * Ha_to_eV, - "KE": 593.1822417205943339 * Ha_to_eV, - "Exc": -185.5577583222759870 * Ha_to_eV, - "Epulay": 0.0000125227478554 * Ha_to_eV, - "Enl": 174.1667582919756114 * Ha_to_eV, - "Eloc": 29663.3545152997867262 * Ha_to_eV, - "EH": -15284.4385436602351547 * Ha_to_eV, - "Eewald": -16901.4696647211094387 * Ha_to_eV, -} -example_sp_outfile_known_simple = { - "nspin": 1, - "spintype": "no-spin", - "broadening_type": "MP1", - "broadening": 0.00367493, - "truncation_type": "slab", - "pwcut": 30 * Ha_to_eV, - "fftgrid": (54, 54, 224), - "kgrid": (6, 6, 1), - "emin": -3.836283 * Ha_to_eV, - "homo": -0.212435 * Ha_to_eV, - "efermi": -0.209509 * Ha_to_eV, - "lumo": -0.209424 * Ha_to_eV, - "emax": 0.113409 * Ha_to_eV, - "egap": 0.003011 * Ha_to_eV, - "is_metal": True, - "fluid": "None", - "total_electrons": 288.0, - "nbands": 174, - "nat": 16, - "t_s": 165.87, - "geom_opt_type": "single point", - "prefix": "jdft", - "etype": "F", - "converged": True, - "ecomponents": example_sp_outfile_known_ecomp, -} - -example_latmin_outfile_path = ex_out_files_dir / Path("example_latmin.out") -example_latmin_outfile_known = { - "nat": 8, - "nSlices": 7, -} -example_latmin_outfile_known_ecomp = { - "F": -246.5310423967243025 * Ha_to_eV, - "TS": 0.0003221374940495 * Ha_to_eV, - "Etot": -246.5307202592302644 * Ha_to_eV, - "KE": 89.2073662863590755 * Ha_to_eV, - "Exc": -90.7880124097588208 * Ha_to_eV, - "Enl": -69.0117974720974559 * Ha_to_eV, - "Eloc": -40.0429414587348518 * Ha_to_eV, - "EH": 28.5721759138337354 * Ha_to_eV, - "Eewald": -214.7213057123609019 * Ha_to_eV, -} -example_latmin_outfile_known_simple = { - "nspin": 2, - "spintype": "z-spin", - "broadening_type": "Fermi", - "broadening": 0.001, - "truncation_type": "periodic", - "pwcut": 20 * Ha_to_eV, - "fftgrid": (28, 80, 28), - "kgrid": (6, 2, 7), - "emin": -1.780949 * Ha_to_eV, - "homo": 0.704289 * Ha_to_eV, - "efermi": 0.704399 * Ha_to_eV, - "lumo": 0.704651 * Ha_to_eV, - "emax": 0.949497 * Ha_to_eV, - "egap": 0.000362 * Ha_to_eV, - "is_metal": True, - "fluid": "None", - "total_electrons": 64.0, - "nbands": 42, - "nat": 8, - "t_s": 314.16, - "geom_opt_type": "lattice", - "prefix": "$VAR", - "etype": "F", - "converged": True, - "ecomponents": example_latmin_outfile_known_ecomp, -} - -example_ionmin_outfile_path = ex_out_files_dir / Path("example_ionmin.out") -example_ionmin_outfile_known = { - "nat": 41, - "nSlices": 1, -} -example_ionmin_outfile_known_ecomp = { - "G": -1059.062593502930213 * Ha_to_eV, - "F": -1120.9154606162035179 * Ha_to_eV, - "TS": 0.0014609776617570 * Ha_to_eV, - "Etot": -1120.9139996385417817 * Ha_to_eV, - "KE": 421.4844651353773770 * Ha_to_eV, - "Exc": -796.7101488293942566 * Ha_to_eV, - "Enl": -270.1618154209642739 * Ha_to_eV, - "Eloc": -79647.5920994735934073 * Ha_to_eV, - "EH": 39775.3166089357473538 * Ha_to_eV, - "Eewald": 38803.1912795634780196 * Ha_to_eV, -} -example_ionmin_outfile_known_simple = { - "nspin": 2, - "spintype": "z-spin", - "broadening_type": "Fermi", - "broadening": 0.001, - "truncation_type": "slab", - "pwcut": 25 * Ha_to_eV, - "fftgrid": (56, 56, 320), - "kgrid": (4, 4, 1), - "emin": -2.488051 * Ha_to_eV, - "homo": -0.190949 * Ha_to_eV, - "efermi": -0.190000 * Ha_to_eV, - "lumo": -0.189724 * Ha_to_eV, - "emax": -0.042437 * Ha_to_eV, - "egap": 0.001225 * Ha_to_eV, - "is_metal": False, # Oh god oh god oh god - "fluid": "LinearPCM", - "total_electrons": 325.541406, - "nbands": 195, - "nat": 41, - "t_s": 2028.57, - "geom_opt_type": "ionic", - "prefix": "$VAR", - "etype": "G", - "converged": True, - "ecomponents": example_ionmin_outfile_known_ecomp, -} - -noeigstats_outfile_path = ex_out_files_dir / Path("noeigstats.out") -noeigstats_outfile_known_simple = { - "mu": -0.050095169 * Ha_to_eV, - "efermi": -0.050095169 * Ha_to_eV, -} - -problem2_outfile_path = ex_out_files_dir / Path("problem2.out") -problem2_outfile_known_simple = { - "mu": 0.464180124 * Ha_to_eV, -} - -etot_etype_outfile_path = ex_out_files_dir / Path("etot_etype.out") -etot_etype_outfile_known_simple = { - "e": -17.265553748795949 * Ha_to_eV, - "elec_grad_k": 2.991e-07, -} - -partial_lattice_init_outfile_path = ex_out_files_dir / Path("partial_lattice_init.out") -partial_lattice_init_outfile_known_lattice = { - "00": 13.850216000000000 * bohr_to_ang, - "01": 0.000000000000000 * bohr_to_ang, - "02": -0.297459000000000 * bohr_to_ang, - "10": -4.625257000000000 * bohr_to_ang, - "11": 13.055094000000000 * bohr_to_ang, - "12": -0.297459000000000 * bohr_to_ang, - "20": 0.000000000000000 * bohr_to_ang, - "21": 0.000000000000000 * bohr_to_ang, - "22": 54.648857000000000 * bohr_to_ang, -} - - -ex_outfileslice1_fname = ex_out_file_sections_dir / "ex_out_slice_latmin" -ex_outfileslice2_fname = ex_out_file_sections_dir / "ex_out_slice_ionmin" -with open(ex_outfileslice1_fname) as f: - ex_outfileslice1 = list.copy(list(f)) -with open(ex_outfileslice2_fname) as f: - ex_outfileslice2 = list.copy(list(f)) - -ex_jstruc_slice_fname1 = ex_out_file_sections_dir / "ex_text_slice_forJAtoms_latmin" -ex_jstruc_slice1 = [] -with open(ex_jstruc_slice_fname1) as f: - ex_jstruc_slice1 = list.copy(list(f)) - - -ex_jstruc_slice_fname2 = ex_out_file_sections_dir / "ex_text_slice_forJAtoms_latmin2" -ex_jstruc_slice2 = [] -with open(ex_jstruc_slice_fname2) as f: - ex_jstruc_slice2 = list.copy(list(f)) - -# JESteps test knowns - - -ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 \ - nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" -ex_fillings_line1_known = { - "mu": 0.714406772 * Ha_to_eV, - "nelectrons": 64.0, - "abs_magneticmoment": 0.00578, - "tot_magneticmoment": -0.00141, -} - -ex_fillings_line2 = "FillingsUpdate: mu: +0.814406772 \ - nElectrons: 60.000000 magneticMoment: [ Abs: 0.0578 Tot: -0.0141 ]" -ex_fillings_line2_known = { - "mu": 0.814406772 * Ha_to_eV, - "nelectrons": 60.0, - "abs_magneticmoment": 0.0578, - "tot_magneticmoment": -0.0141, -} - -ex_subspace_line1 = "SubspaceRotationAdjust: set factor to 0.229" -ex_subspace_line1_known = {"subspacerotationadjust": 0.229} - -ex_subspace_line2 = "SubspaceRotationAdjust: set factor to 0.329" -ex_subspace_line2_known = {"subspacerotationadjust": 0.329} - -ex_iter_line1 = "ElecMinimize: Iter: 6 F: -246.531038317370076\ - |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06\ - t[s]: 248.68" -ex_iter_line1_known = { - "nstep": 6, - "e": -246.531038317370076 * Ha_to_eV, - "grad_k": 6.157e-08, - "alpha": 5.534e-01, - "linmin": -4.478e-06, - "t_s": 248.68, -} - -ex_iter_line2 = "ElecMinimize: Iter: 7 F: -240.531038317370076\ - |grad|_K: 6.157e-07 alpha: 5.534e-02 linmin: -5.478e-06\ - t[s]: 48.68" -ex_iter_line2_known = { - "nstep": 7, - "e": -240.531038317370076 * Ha_to_eV, - "grad_k": 6.157e-07, - "alpha": 5.534e-02, - "linmin": -5.478e-06, - "t_s": 48.68, -} - - -ex_jstep_lines1 = [ex_fillings_line1, ex_subspace_line1, ex_iter_line1] -ex_jstep_lines2 = [ex_fillings_line2, ex_subspace_line2, ex_iter_line2] -ex_jstep_known1 = {} -for known1 in [ex_fillings_line1_known, ex_iter_line1_known, ex_subspace_line1_known]: - ex_jstep_known1.update(known1) -ex_jstep_known2 = {} -for known2 in [ex_fillings_line2_known, ex_iter_line2_known, ex_subspace_line2_known]: - ex_jstep_known2.update(known2) diff --git a/tests/io/jdftx/test_jdftxoutfile.py b/tests/io/jdftx/test_jdftxoutfile.py index 90740cd1f72..07dc9832265 100644 --- a/tests/io/jdftx/test_jdftxoutfile.py +++ b/tests/io/jdftx/test_jdftxoutfile.py @@ -6,7 +6,7 @@ from pymatgen.io.jdftx.outputs import JDFTXOutfile -from .conftest import ( +from .outputs_test_utils import ( etot_etype_outfile_known_simple, etot_etype_outfile_path, example_ionmin_outfile_known, diff --git a/tests/io/jdftx/test_jdftxoutfileslice.py b/tests/io/jdftx/test_jdftxoutfileslice.py index b12ad4e847f..2e2b0550161 100644 --- a/tests/io/jdftx/test_jdftxoutfileslice.py +++ b/tests/io/jdftx/test_jdftxoutfileslice.py @@ -2,7 +2,6 @@ import math import re -from pathlib import Path import numpy as np import pytest @@ -10,11 +9,8 @@ from pymatgen.core.trajectory import Trajectory from pymatgen.core.units import Ha_to_eV, ang_to_bohr from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice -from pymatgen.util.testing import TEST_FILES_DIR -from .conftest import ex_outfileslice1 as ex_slice1 - -ex_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "example_files" +from .outputs_test_utils import ex_outfileslice1 as ex_slice1 def test_jdftxoutfileslice_stringify(): diff --git a/tests/io/jdftx/test_jelsteps.py b/tests/io/jdftx/test_jelsteps.py index 3a465ca9742..cf8c733537e 100644 --- a/tests/io/jdftx/test_jelsteps.py +++ b/tests/io/jdftx/test_jelsteps.py @@ -7,7 +7,7 @@ from pymatgen.io.jdftx.jelstep import JElStep, JElSteps -from .conftest import ( +from .outputs_test_utils import ( ex_fillings_line1, ex_fillings_line1_known, ex_iter_line1, @@ -15,10 +15,10 @@ ex_subspace_line1, ex_subspace_line1_known, ) -from .conftest import ex_jstep_known1 as ex_known1 -from .conftest import ex_jstep_known2 as ex_known2 -from .conftest import ex_jstep_lines1 as ex_lines1 -from .conftest import ex_jstep_lines2 as ex_lines2 +from .outputs_test_utils import ex_jstep_known1 as ex_known1 +from .outputs_test_utils import ex_jstep_known2 as ex_known2 +from .outputs_test_utils import ex_jstep_lines1 as ex_lines1 +from .outputs_test_utils import ex_jstep_lines2 as ex_lines2 def is_right_known(val: Any, ex_known_val: Any): @@ -102,6 +102,3 @@ def test_JElSteps_known( for i in range(len(ex_lines)): val2 = getattr(jeis[i], var) assert is_right_known(val2, ex_knowns[i][var]) - - -ex_text_slice = [ex_fillings_line1, ex_subspace_line1, ex_iter_line1] diff --git a/tests/io/jdftx/test_joutstructure.py b/tests/io/jdftx/test_joutstructure.py index 2fc12e9591d..bd89fa51545 100644 --- a/tests/io/jdftx/test_joutstructure.py +++ b/tests/io/jdftx/test_joutstructure.py @@ -1,95 +1,33 @@ +"""Tests for the JOutStructure class.""" + from __future__ import annotations from pathlib import Path -import numpy as np import pytest from pytest import approx -from pymatgen.core.units import Ha_to_eV, bohr_to_ang from pymatgen.io.jdftx.joutstructure import JOutStructure from pymatgen.util.testing import TEST_FILES_DIR -from .conftest import ex_jstruc_slice1 as ex_slice1 -from .conftest import ex_jstruc_slice2 as ex_slice2 +from .outputs_test_utils import ex_jstruc_slice1 as ex_slice1 +from .outputs_test_utils import ex_jstruc_slice1_known, ex_jstruc_slice2_known +from .outputs_test_utils import ex_jstruc_slice2 as ex_slice2 ex_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "example_files" -ex_slice1_known = { - "nstep": 0, - "etype": "F", - "E": -246.5310079002406667 * Ha_to_eV, - "Eewald": -214.6559882144248945 * Ha_to_eV, - "EH": 28.5857387723713110 * Ha_to_eV, - "Eloc": -40.1186842665999635 * Ha_to_eV, - "Enl": -69.0084493129606642 * Ha_to_eV, - "EvdW": -0.1192533377321287 * Ha_to_eV, - "Exc": -90.7845534796796727 * Ha_to_eV, - "Exc_core": 50.3731883713289008 * Ha_to_eV, - "KE": 89.1972709081141488 * Ha_to_eV, - "Etot": -246.5307305595829348 * Ha_to_eV, - "TS": 0.0002773406577414 * Ha_to_eV, - "F": -246.5310079002406667 * Ha_to_eV, - "mu0": 0.713855355 * Ha_to_eV, - "mu-1": 0.703866408 * Ha_to_eV, - "E0": -246.455370884127575 * Ha_to_eV, - "E-1": -246.531007900240667 * Ha_to_eV, - "nEminSteps": 18, - "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", - "conv": True, - "cell_00": 6.16844 * bohr_to_ang, - "strain_00": 10.0, - "stress_00": -1.69853e-06 * Ha_to_eV / bohr_to_ang**3, - "nAtoms": 8, - "posn0": np.array([0.000011000000000, 2.394209000000000, 1.474913000000000]) * bohr_to_ang, - "force0": np.array([0.000003219385226, 0.000024941936105, -0.000004667309539]) * (Ha_to_eV / bohr_to_ang), - "posn-1": np.array([0.000007000000000, 9.175312000000002, 4.423851000000000]) * bohr_to_ang, - "force-1": np.array([0.000000021330734, -0.000015026361853, -0.000010315177459]) * (Ha_to_eV / bohr_to_ang), - "ox0": 0.048, - "mag0": 0.000, - "ox-1": -0.034, - "mag-1": 0.000, -} -ex_slice2_known = { - "nstep": 9, - "etype": "F", - "E": -246.5310079002406667 * Ha_to_eV, - "Eewald": -214.6559882144248945 * Ha_to_eV, - "EH": 28.5857387723713110 * Ha_to_eV, - "Eloc": -40.1186842665999635 * Ha_to_eV, - "Enl": -69.0084493129606642 * Ha_to_eV, - "EvdW": -0.1192533377321287 * Ha_to_eV, - "Exc": -90.7845534796796727 * Ha_to_eV, - "Exc_core": 50.3731883713289008 * Ha_to_eV, - "KE": 89.1972709081141488 * Ha_to_eV, - "Etot": -246.5307305595829348 * Ha_to_eV, - "TS": 0.0002773406577414 * Ha_to_eV, - "F": -246.5310079002406667 * Ha_to_eV, - "mu0": 1.713855355 * Ha_to_eV, - "mu-1": 0.703866408 * Ha_to_eV, - "E0": -246.455370884127575 * Ha_to_eV, - "E-1": -246.531007900240667 * Ha_to_eV, - "nEminSteps": 18, - "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", - "conv": True, - "cell_00": 6.16844 * bohr_to_ang, - "strain_00": 10.0, - "stress_00": -1.69853e-06 * Ha_to_eV / bohr_to_ang**3, - "nAtoms": 8, - "posn0": np.array([0.000011000000000, 2.394209000000000, 1.474913000000000]) * bohr_to_ang, - "force0": np.array([0.000003219385226, 0.000024941936105, -0.000004667309539]) * (Ha_to_eV / bohr_to_ang), - "posn-1": np.array([0.000007000000000, 9.175312000000002, 4.423851000000000]) * bohr_to_ang, - "force-1": np.array([0.000000021330734, -0.000015026361853, -0.000010315177459]) * (Ha_to_eV / bohr_to_ang), - "ox0": 0.048, - "mag0": 0.000, - "ox-1": -0.034, - "mag-1": 0.100, -} -@pytest.mark.parametrize(("eslice", "eknowns"), [(ex_slice1, ex_slice1_known), (ex_slice2, ex_slice2_known)]) +@pytest.mark.parametrize( + ("eslice", "eknowns"), [(ex_slice1, ex_jstruc_slice1_known), (ex_slice2, ex_jstruc_slice2_known)] +) def test_jstructure(eslice: list[str], eknowns: dict): - jst = JOutStructure._from_text_slice(eslice, opt_type="lattice") - str(jst) + """Test the JOutStructure class. + + Args: + eslice: The text slice to test the JOutStructure class. + eknowns: The known values to test against. + """ + jst = JOutStructure._from_text_slice(eslice, opt_type=eknowns["opt_type"]) assert jst.nstep == eknowns["nstep"] assert jst.etype == eknowns["etype"] assert approx(eknowns["E"]) == jst.e @@ -125,47 +63,3 @@ def test_jstructure(eslice: list[str], eknowns: dict): assert jst.magnetic_moments[0] == approx(eknowns["mag0"]) assert jst.charges[-1] == approx(eknowns["ox-1"]) assert jst.magnetic_moments[-1] == approx(eknowns["mag-1"]) - - -@pytest.mark.parametrize(("eslices", "eknownss"), [([ex_slice1, ex_slice2], [ex_slice1_known, ex_slice2_known])]) -def test_jstructure_instance_vars(eslices: list[list[str]], eknownss: list[dict]): - jsts = [JOutStructure._from_text_slice(eslice, opt_type="lattice") for eslice in eslices] - for i, jst in enumerate(jsts): - eknowns = eknownss[i] - jst = JOutStructure._from_text_slice(eslices[i], opt_type="lattice") - assert jst.nstep == eknowns["nstep"] - assert jst.etype == eknowns["etype"] - assert approx(eknowns["E"]) == jst.e - assert jst.ecomponents["Eewald"] == approx(eknowns["Eewald"]) - assert jst.ecomponents["EH"] == approx(eknowns["EH"]) - assert jst.ecomponents["Eloc"] == approx(eknowns["Eloc"]) - assert jst.ecomponents["Enl"] == approx(eknowns["Enl"]) - assert jst.ecomponents["EvdW"] == approx(eknowns["EvdW"]) - assert jst.ecomponents["Exc"] == approx(eknowns["Exc"]) - assert jst.ecomponents["Exc_core"] == approx(eknowns["Exc_core"]) - assert jst.ecomponents["KE"] == approx(eknowns["KE"]) - assert jst.ecomponents["Etot"] == approx(eknowns["Etot"]) - assert jst.ecomponents["TS"] == approx(eknowns["TS"]) - assert jst.ecomponents["F"] == approx(eknowns["F"]) - assert jst.elecmindata[0].mu == approx(eknowns["mu0"]) - assert jst.elecmindata[-1].mu == approx(eknowns["mu-1"]) - assert approx(eknowns["E0"]) == jst.elecmindata[0].e - assert approx(eknowns["E-1"]) == jst.elecmindata[-1].e - assert len(jst.elecmindata) == eknowns["nEminSteps"] - assert len(jst.forces) == eknowns["nAtoms"] - assert len(jst.cart_coords) == eknowns["nAtoms"] - assert jst.elecmindata.converged_reason == eknowns["EconvReason"] - assert jst.elecmindata.converged == eknowns["conv"] - assert jst.lattice.matrix[0, 0] == approx(eknowns["cell_00"]) - assert jst.strain[0, 0] == approx(eknowns["strain_00"]) - assert jst.stress[0, 0] == approx(eknowns["stress_00"]) - for i in range(3): - assert jst.cart_coords[0][i] == approx(eknowns["posn0"][i]) - assert jst.forces[0][i] == approx(eknowns["force0"][i]) - assert jst.cart_coords[-1][i] == approx(eknowns["posn-1"][i]) - assert jst.forces[-1][i] == approx(eknowns["force-1"][i]) - assert jst.charges[0] == approx(eknowns["ox0"]) - assert jst.magnetic_moments[0] == approx(eknowns["mag0"]) - assert jst.charges[-1] == approx(eknowns["ox-1"]) - assert jst.magnetic_moments[-1] == approx(eknowns["mag-1"]) - assert jst.mu is not None diff --git a/tests/io/jdftx/test_joutstructures.py b/tests/io/jdftx/test_joutstructures.py index 4ac04055415..4f741046c11 100644 --- a/tests/io/jdftx/test_joutstructures.py +++ b/tests/io/jdftx/test_joutstructures.py @@ -1,58 +1,14 @@ +"""Tests for the JOutStructures class.""" + from __future__ import annotations import pytest from pytest import approx -from pymatgen.core.units import Ha_to_eV from pymatgen.io.jdftx.joutstructures import JOutStructure, JOutStructures -from .conftest import ex_out_file_sections_dir - -ex_outslice_fname1 = ex_out_file_sections_dir / "ex_out_slice_latmin" -ex_outslice1 = [] -with open(ex_outslice_fname1) as f: - ex_outslice1 = list.copy(list(f)) -ex_outslice1_known = { - "mu0_0": 0.713855355 * Ha_to_eV, - "mu0_-1": 0.703866408 * Ha_to_eV, - "nEminSteps0": 18, - "etype0": "F", - "E0": -246.531007900240667 * Ha_to_eV, - "conv0": True, - "mu-1_0": 0.704400512 * Ha_to_eV, - "mu-1_-1": 0.704399109 * Ha_to_eV, - "nEminSteps-1": 4, - "etype-1": "F", - "E-1": -246.531042396724303 * Ha_to_eV, - "nGeomSteps": 7, - "conv-1": True, - "nelec0_0": 64.0, - "nelec0_-1": 64.0, - "nelec-1_0": 64.0, - "nelec-1_-1": 64.0, -} -ex_outslice_fname2 = ex_out_file_sections_dir / "ex_out_slice_ionmin" -with open(ex_outslice_fname2) as f: - ex_outslice2 = list.copy(list(f)) -ex_outslice2_known = { - "mu0_0": -0.190000000 * Ha_to_eV, - "mu0_-1": -0.190000000 * Ha_to_eV, - "nEminSteps0": 101, - "etype0": "G", - "E0": -1058.990493255521415 * Ha_to_eV, - "conv0": False, - "mu-1_0": -0.190000000 * Ha_to_eV, - "mu-1_-1": -0.190000000 * Ha_to_eV, - "nEminSteps-1": 13, - "etype-1": "G", - "E-1": -1059.062593502930213 * Ha_to_eV, - "nGeomSteps": 7, - "conv-1": True, - "nelec0_0": 325.000000, - "nelec0_-1": 325.610434, - "nelec-1_0": 325.541001, - "nelec-1_-1": 325.541406, -} +from .outputs_test_utils import ex_outfileslice1 as ex_outslice1 +from .outputs_test_utils import ex_outfileslice1_known as ex_outslice1_known @pytest.mark.parametrize( @@ -60,9 +16,20 @@ [(ex_outslice1, ex_outslice1_known, "lattice")], ) def test_jstructures(ex_slice: list[str], ex_slice_known: dict[str, float], opt_type: str): + """General testing of the JOutStructures class. + + Args: + ex_slice: The example slice to test. + ex_slice_known: The known values of the example slice. + opt_type: The optimization type + """ jstruct = JOutStructures._from_out_slice(ex_slice, opt_type=opt_type) assert isinstance(jstruct, JOutStructures) + # Testing indexing assert isinstance(jstruct[0], JOutStructure) + # Indexing should be equivalent to indexing the slices attribute + assert jstruct[0] is jstruct.slices[0] + # Testing initialization matches known values stored in ex_slice_known assert jstruct[0].elecmindata[0].mu == approx(ex_slice_known["mu0_0"]) assert jstruct[0].elecmindata[-1].mu == approx(ex_slice_known["mu0_-1"]) assert jstruct[-1].elecmindata[0].mu == approx(ex_slice_known["mu-1_0"]) @@ -88,4 +55,5 @@ def test_jstructures(ex_slice: list[str], ex_slice_known: dict[str, float], opt_ assert jstruct[-1].elecmindata.converged == ex_slice_known["conv-1"] assert jstruct.elecmindata.converged == ex_slice_known["conv-1"] assert len(jstruct) == ex_slice_known["nGeomSteps"] - assert jstruct.selective_dynamics is not None + # Lazy testing inherited attribute + assert isinstance(jstruct.selective_dynamics, list) diff --git a/tests/io/jdftx/test_output_utils.py b/tests/io/jdftx/test_output_utils.py index 0927ec33472..fc292861b9e 100644 --- a/tests/io/jdftx/test_output_utils.py +++ b/tests/io/jdftx/test_output_utils.py @@ -1,19 +1,42 @@ +"""Tests for the output_utils module.""" + from __future__ import annotations +from os import remove + import pytest from pymatgen.io.jdftx._output_utils import find_first_range_key, get_start_lines from pymatgen.io.jdftx.joutstructures import _get_joutstructures_start_idx +from pymatgen.io.jdftx.outputs import _find_jdftx_out_file + +from .outputs_test_utils import noeigstats_outfile_path, write_mt_file +from .shared_test_utils import dump_files_dir def test_get_start_lines(): + """Test the get_start_lines function. + + This function is used to find the start of the JDFTx calculations in the outfile. + It tests the behavior to make sure the correct errors are raised on empty files and files without + the pattern to find the start of the JDFTx calculations. + """ with pytest.raises(ValueError, match="Outfile parser fed an empty file."): get_start_lines([]) with pytest.raises(ValueError, match="No JDFTx calculations found in file."): get_start_lines(["\n", "\n"]) + with open(noeigstats_outfile_path) as f: + outfile_text = list.copy(list(f)) + assert get_start_lines(outfile_text)[0] == 1 + assert len(get_start_lines(outfile_text)) == 1 def test_find_first_range_key(): + """Test the find_first_range_key function. + + This function is used to find the lines that begin with the key, or that start with a pound + spacing + and then the key. + """ out1 = find_first_range_key("barbie", ["barbie"]) assert len(out1) == 1 assert out1[0] == 0 @@ -31,7 +54,38 @@ def test_find_first_range_key(): def test_get_joutstructures_start_idx(): + """Test the _get_joutstructures_start_idx function. + + This function is used to find the start of the JOutStructures in the outfile. + This function just matches line with a matched pattern. + """ start_flag = "barbie" assert _get_joutstructures_start_idx(["ken", "barbie"], out_slice_start_flag=start_flag) == 1 + assert _get_joutstructures_start_idx(["ken", "(unrelated stuff) barbie"], out_slice_start_flag=start_flag) == 1 assert _get_joutstructures_start_idx(["barbie", "ken"], out_slice_start_flag=start_flag) == 0 assert _get_joutstructures_start_idx(["ken", "ken"], out_slice_start_flag=start_flag) is None + + +def test_find_jdftx_out_file(): + """Test the _find_jdftx_out_file function. + + This function is used to find the JDFTx out file in a directory. + It tests the behavior to make sure the correct errors are raised on directories without and out file + and directories with multiple out files. And out file must match "*.out" or "out" exactly. + """ + with pytest.raises(FileNotFoundError, match="No JDFTx out file found in directory."): + _find_jdftx_out_file(dump_files_dir) + write_mt_file("test.out") + assert _find_jdftx_out_file(dump_files_dir) == dump_files_dir / "test.out" + # out file has to match "*.out" or "out" exactly + write_mt_file("tinyout") + assert _find_jdftx_out_file(dump_files_dir) == dump_files_dir / "test.out" + remove(_find_jdftx_out_file(dump_files_dir)) + write_mt_file("out") + assert _find_jdftx_out_file(dump_files_dir) == dump_files_dir / "out" + write_mt_file("tinyout.out") + with pytest.raises(FileNotFoundError, match="Multiple JDFTx out files found in directory."): + _find_jdftx_out_file(dump_files_dir) + # remove tmp files + for remaining in dump_files_dir.glob("*out"): + remove(remaining) diff --git a/tests/io/jdftx/test_repr_out.py b/tests/io/jdftx/test_repr_out.py index 29b2790853f..1af02616ac8 100644 --- a/tests/io/jdftx/test_repr_out.py +++ b/tests/io/jdftx/test_repr_out.py @@ -1,3 +1,9 @@ +"""This module tests the __dir__, __repr__, __str__, and to_dict methods of the objects in the outputs module. + +The tests test that the desired objects do not raise errors upon calling the methods, and any additional checks +that are needed for the objects to pass the tests. +""" + from __future__ import annotations from typing import TYPE_CHECKING, Any @@ -9,7 +15,13 @@ from pymatgen.io.jdftx.joutstructures import JOutStructure, JOutStructures from pymatgen.io.jdftx.outputs import JDFTXOutfile -from .conftest import ex_jstep_lines1, ex_jstep_lines2, ex_jstruc_slice1, ex_outfileslice1, example_sp_outfile_path +from .outputs_test_utils import ( + ex_jstep_lines1, + ex_jstep_lines2, + ex_jstruc_slice1, + ex_outfileslice1, + example_sp_outfile_path, +) if TYPE_CHECKING: from collections.abc import Callable @@ -31,6 +43,13 @@ ], ) def test_dir_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> None: + """Test the __dir__ method of the object. + + Args: + init_meth: The method to initialize the object. + init_var: The variable to initialize the object. + add_checks: The checks to add to the test in case the output must pass additional checks. + """ dirrable = init_meth(init_var) dir_repr = dir(dirrable) add_checks(dir_repr) @@ -52,6 +71,13 @@ def test_dir_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> N ], ) def test_repr_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> None: + """Test the __repr__ method of the object. + + Args: + init_meth: The method to initialize the object. + init_var: The variable to initialize the object. + add_checks: The checks to add to the test in case the output must pass additional checks. + """ reprrable = init_meth(init_var) repr_repr = repr(reprrable) add_checks(repr_repr) @@ -83,9 +109,24 @@ def test_str_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> N [ (lambda x: JDFTXOutfile.from_file(x), example_sp_outfile_path, lambda dir_repr: None), (JDFTXOutfileSlice._from_out_slice, ex_outfileslice1, lambda dir_repr: None), + (lambda x: JOutStructures._from_out_slice(x, opt_type="lattice"), ex_outfileslice1, lambda dir_repr: None), + (lambda x: JOutStructure._from_text_slice(x, opt_type="lattice"), ex_jstruc_slice1, lambda dir_repr: None), + (lambda x: JElStep._from_lines_collect(x, "ElecMinimize", "F"), ex_jstep_lines1, lambda dir_repr: None), + ( + lambda x: JElSteps._from_text_slice(x, opt_type="ElecMinimize", etype="F"), + [line for exl in [ex_jstep_lines1, ex_jstep_lines2] for line in exl], + lambda dir_repr: None, + ), ], ) -def test_dict_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> None: +def test_to_dict_repr(init_meth: Callable, init_var: Any, add_checks: Callable) -> None: + """Test the to_dict method of the object. + + Args: + init_meth: The method to initialize the object. + init_var: The variable to initialize the object. + add_checks: The checks to add to the test in case the output must pass additional checks. + """ dictable = init_meth(init_var) dict_repr = dictable.to_dict() add_checks(dict_repr) From 6a63bf0a23bac0c9bb375798aa0989dde346207b Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Wed, 4 Dec 2024 14:27:43 -0700 Subject: [PATCH 14/18] Partial cleanup of tests --- tests/io/jdftx/outputs_test_utils.py | 491 +++++++++++++++++++++++++++ tests/io/jdftx/shared_test_utils.py | 28 ++ 2 files changed, 519 insertions(+) create mode 100644 tests/io/jdftx/outputs_test_utils.py create mode 100644 tests/io/jdftx/shared_test_utils.py diff --git a/tests/io/jdftx/outputs_test_utils.py b/tests/io/jdftx/outputs_test_utils.py new file mode 100644 index 00000000000..27a0247c9e6 --- /dev/null +++ b/tests/io/jdftx/outputs_test_utils.py @@ -0,0 +1,491 @@ +"""Shared test utilities for JDFTx output files. + +This module contains shared testing functions and example data + known values for JDFTx output files. +""" + +from __future__ import annotations + +from pathlib import Path +from typing import TYPE_CHECKING, Any + +import numpy as np +import pytest + +from pymatgen.core.units import Ha_to_eV, bohr_to_ang +from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice +from pymatgen.io.jdftx.outputs import JDFTXOutfile +from pymatgen.util.testing import TEST_FILES_DIR + +if TYPE_CHECKING: + from collections.abc import Callable + + +from .shared_test_utils import assert_same_value, dump_files_dir + + +def write_mt_file(fname: str, write_dir: Path = dump_files_dir): + filepath = write_dir / fname + with open(filepath, "w") as f: + f.write("if you're reading this yell at ben") + f.close() + + +def object_hasall_known_simple(obj: Any, knowndict: dict): + for k in knowndict: + assert hasattr(obj, k) + + +def object_matchall_known_simple(obj: Any, knowndict: dict): + for k, v in knowndict.items(): + val = getattr(obj, k) + assert_same_value(val, v) + + +def assert_slices_attribute_error( + init_meth: Callable, init_var: Any, varname: str, slicename: str, assert_2layer_error: bool = False +): + """Assert raises AttributeError upon certain conditions for slices attribute. + + Assert that varname property inherited from object's 'slices' type class variable + will always raise AttributeError if the 'slices' attribute is empty. If assert_2layer_error, + also assert that that final slice does not return None for that varname. + + Parameters: + ---------- + init_meth: callable + The method to initialize the object with. + init_var: Any + The variable to initialize the object with. + varname: str + The name of the attribute to test. + slicename: str + The name of the attribute that is a list of slices. + assert_2layer_error: bool + If True, assert that varname will raise AttributeError if the last slice's varname is None. + (The attribute will not accept None from the last slice) + (If returning None is okay as long as the slices are set, set this to False) + """ + obj = init_meth(init_var) + getattr(obj, varname) # No freakout here + setattr(getattr(obj, slicename)[-1], varname, None) + if assert_2layer_error: + with pytest.raises(AttributeError): + getattr(obj, varname) + else: + getattr(obj, varname) # No freakout here + setattr(obj, slicename, []) + with pytest.raises(AttributeError): + getattr(obj, varname) + + +def assert_slices_1layer_attribute_error(init_meth: Callable, init_var: Any, varname: str, slicename: str): + assert_slices_attribute_error(init_meth, init_var, varname, slicename, assert_2layer_error=False) + + +def assert_slices_2layer_attribute_error(init_meth: Callable, init_var: Any, varname: str, slicename: str): + assert_slices_attribute_error(init_meth, init_var, varname, slicename, assert_2layer_error=True) + + +################################################################################ +# JDFTXOutfile test methods and ref/known pairs +################################################################################ + + +def jdftxoutfile_fromfile_matches_known_simple(outfilefname: Path, knowndict: dict): + joutfile = JDFTXOutfile.from_file(outfilefname) + jdftxoutfile_matches_known_simple(joutfile, knowndict) + del joutfile + + +def jdftxoutfile_matches_known_simple(joutfile: JDFTXOutfile, knowndict: dict): + object_hasall_known_simple(joutfile, knowndict) + object_matchall_known_simple(joutfile, knowndict) + + +def jdftxoutfile_fromfile_matches_known(filename: Path, known: dict): + joutfile = JDFTXOutfile.from_file(filename) + jdftxoutfile_matches_known(joutfile, known) + del joutfile + + +def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): + assert isinstance(joutfile[-1], JDFTXOutfileSlice) + with pytest.raises(TypeError): + joutfile[{}] + for listlike in ( + joutfile.atom_coords, + joutfile.atom_coords_final, + joutfile.atom_coords_initial, + joutfile.atom_elements, + joutfile.atom_elements_int, + ): + assert len(listlike) == known["nat"] + assert len(joutfile.slices) == known["nSlices"] + # Not testing values yet, just testing they dont raise errors + assert joutfile.trajectory is not None + assert joutfile.electronic_output is not None + assert joutfile.structure is not None + # # Commenting out as we are no longer accessing "is_converged" as a property + # joutfile[-1].jstrucs = None + # assert joutfile.is_converged is None + + +ex_out_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_out_files" +ex_out_file_sections_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_out_file_sections" + +example_sp_outfile_path = ex_out_files_dir / Path("example_sp.out") +example_sp_outfile_known = { + "nat": 16, + "nSlices": 1, +} +example_sp_outfile_known_ecomp = { + "F": -1940.762261217305650 * Ha_to_eV, + "TS": -0.0001776512106456 * Ha_to_eV, + "Etot": -1940.7624388685162558 * Ha_to_eV, + "KE": 593.1822417205943339 * Ha_to_eV, + "Exc": -185.5577583222759870 * Ha_to_eV, + "Epulay": 0.0000125227478554 * Ha_to_eV, + "Enl": 174.1667582919756114 * Ha_to_eV, + "Eloc": 29663.3545152997867262 * Ha_to_eV, + "EH": -15284.4385436602351547 * Ha_to_eV, + "Eewald": -16901.4696647211094387 * Ha_to_eV, +} +example_sp_outfile_known_simple = { + "nspin": 1, + "spintype": "no-spin", + "broadening_type": "MP1", + "broadening": 0.00367493, + "truncation_type": "slab", + "pwcut": 30 * Ha_to_eV, + "fftgrid": (54, 54, 224), + "kgrid": (6, 6, 1), + "emin": -3.836283 * Ha_to_eV, + "homo": -0.212435 * Ha_to_eV, + "efermi": -0.209509 * Ha_to_eV, + "lumo": -0.209424 * Ha_to_eV, + "emax": 0.113409 * Ha_to_eV, + "egap": 0.003011 * Ha_to_eV, + "is_metal": True, + "fluid": "None", + "total_electrons": 288.0, + "nbands": 174, + "nat": 16, + "t_s": 165.87, + "geom_opt_type": "single point", + "prefix": "jdft", + "etype": "F", + "converged": True, + "ecomponents": example_sp_outfile_known_ecomp, +} + +example_latmin_outfile_path = ex_out_files_dir / Path("example_latmin.out") +example_latmin_outfile_known = { + "nat": 8, + "nSlices": 7, +} +example_latmin_outfile_known_ecomp = { + "F": -246.5310423967243025 * Ha_to_eV, + "TS": 0.0003221374940495 * Ha_to_eV, + "Etot": -246.5307202592302644 * Ha_to_eV, + "KE": 89.2073662863590755 * Ha_to_eV, + "Exc": -90.7880124097588208 * Ha_to_eV, + "Enl": -69.0117974720974559 * Ha_to_eV, + "Eloc": -40.0429414587348518 * Ha_to_eV, + "EH": 28.5721759138337354 * Ha_to_eV, + "Eewald": -214.7213057123609019 * Ha_to_eV, +} +example_latmin_outfile_known_simple = { + "nspin": 2, + "spintype": "z-spin", + "broadening_type": "Fermi", + "broadening": 0.001, + "truncation_type": "periodic", + "pwcut": 20 * Ha_to_eV, + "fftgrid": (28, 80, 28), + "kgrid": (6, 2, 7), + "emin": -1.780949 * Ha_to_eV, + "homo": 0.704289 * Ha_to_eV, + "efermi": 0.704399 * Ha_to_eV, + "lumo": 0.704651 * Ha_to_eV, + "emax": 0.949497 * Ha_to_eV, + "egap": 0.000362 * Ha_to_eV, + "is_metal": True, + "fluid": "None", + "total_electrons": 64.0, + "nbands": 42, + "nat": 8, + "t_s": 314.16, + "geom_opt_type": "lattice", + "prefix": "$VAR", + "etype": "F", + "converged": True, + "ecomponents": example_latmin_outfile_known_ecomp, +} + +example_ionmin_outfile_path = ex_out_files_dir / Path("example_ionmin.out") +example_ionmin_outfile_known = { + "nat": 41, + "nSlices": 1, +} +example_ionmin_outfile_known_ecomp = { + "G": -1059.062593502930213 * Ha_to_eV, + "F": -1120.9154606162035179 * Ha_to_eV, + "TS": 0.0014609776617570 * Ha_to_eV, + "Etot": -1120.9139996385417817 * Ha_to_eV, + "KE": 421.4844651353773770 * Ha_to_eV, + "Exc": -796.7101488293942566 * Ha_to_eV, + "Enl": -270.1618154209642739 * Ha_to_eV, + "Eloc": -79647.5920994735934073 * Ha_to_eV, + "EH": 39775.3166089357473538 * Ha_to_eV, + "Eewald": 38803.1912795634780196 * Ha_to_eV, +} +example_ionmin_outfile_known_simple = { + "nspin": 2, + "spintype": "z-spin", + "broadening_type": "Fermi", + "broadening": 0.001, + "truncation_type": "slab", + "pwcut": 25 * Ha_to_eV, + "fftgrid": (56, 56, 320), + "kgrid": (4, 4, 1), + "emin": -2.488051 * Ha_to_eV, + "homo": -0.190949 * Ha_to_eV, + "efermi": -0.190000 * Ha_to_eV, + "lumo": -0.189724 * Ha_to_eV, + "emax": -0.042437 * Ha_to_eV, + "egap": 0.001225 * Ha_to_eV, + "is_metal": False, # Oh god oh god oh god + "fluid": "LinearPCM", + "total_electrons": 325.541406, + "nbands": 195, + "nat": 41, + "t_s": 2028.57, + "geom_opt_type": "ionic", + "prefix": "$VAR", + "etype": "G", + "converged": True, + "ecomponents": example_ionmin_outfile_known_ecomp, +} + +noeigstats_outfile_path = ex_out_files_dir / Path("noeigstats.out") +noeigstats_outfile_known_simple = { + "mu": -0.050095169 * Ha_to_eV, + "efermi": -0.050095169 * Ha_to_eV, +} + +problem2_outfile_path = ex_out_files_dir / Path("problem2.out") +problem2_outfile_known_simple = { + "mu": 0.464180124 * Ha_to_eV, +} + +etot_etype_outfile_path = ex_out_files_dir / Path("etot_etype.out") +etot_etype_outfile_known_simple = { + "e": -17.265553748795949 * Ha_to_eV, + "elec_grad_k": 2.991e-07, +} + +partial_lattice_init_outfile_path = ex_out_files_dir / Path("partial_lattice_init.out") +partial_lattice_init_outfile_known_lattice = { + "00": 13.850216000000000 * bohr_to_ang, + "01": 0.000000000000000 * bohr_to_ang, + "02": -0.297459000000000 * bohr_to_ang, + "10": -4.625257000000000 * bohr_to_ang, + "11": 13.055094000000000 * bohr_to_ang, + "12": -0.297459000000000 * bohr_to_ang, + "20": 0.000000000000000 * bohr_to_ang, + "21": 0.000000000000000 * bohr_to_ang, + "22": 54.648857000000000 * bohr_to_ang, +} + + +ex_outfileslice1_fname = ex_out_file_sections_dir / "ex_out_slice_latmin" +ex_outfileslice2_fname = ex_out_file_sections_dir / "ex_out_slice_ionmin" +with open(ex_outfileslice1_fname) as f: + ex_outfileslice1 = list.copy(list(f)) +with open(ex_outfileslice2_fname) as f: + ex_outfileslice2 = list.copy(list(f)) +ex_outfileslice1_known = { + "mu0_0": 0.713855355 * Ha_to_eV, + "mu0_-1": 0.703866408 * Ha_to_eV, + "nEminSteps0": 18, + "etype0": "F", + "E0": -246.531007900240667 * Ha_to_eV, + "conv0": True, + "mu-1_0": 0.704400512 * Ha_to_eV, + "mu-1_-1": 0.704399109 * Ha_to_eV, + "nEminSteps-1": 4, + "etype-1": "F", + "E-1": -246.531042396724303 * Ha_to_eV, + "nGeomSteps": 7, + "conv-1": True, + "nelec0_0": 64.0, + "nelec0_-1": 64.0, + "nelec-1_0": 64.0, + "nelec-1_-1": 64.0, +} +ex_outfileslice2_known = { + "mu0_0": -0.190000000 * Ha_to_eV, + "mu0_-1": -0.190000000 * Ha_to_eV, + "nEminSteps0": 101, + "etype0": "G", + "E0": -1058.990493255521415 * Ha_to_eV, + "conv0": False, + "mu-1_0": -0.190000000 * Ha_to_eV, + "mu-1_-1": -0.190000000 * Ha_to_eV, + "nEminSteps-1": 13, + "etype-1": "G", + "E-1": -1059.062593502930213 * Ha_to_eV, + "nGeomSteps": 7, + "conv-1": True, + "nelec0_0": 325.000000, + "nelec0_-1": 325.610434, + "nelec-1_0": 325.541001, + "nelec-1_-1": 325.541406, +} + +ex_jstruc_slice_fname1 = ex_out_file_sections_dir / "ex_text_slice_forJAtoms_latmin" +ex_jstruc_slice1 = [] +with open(ex_jstruc_slice_fname1) as f: + ex_jstruc_slice1 = list.copy(list(f)) + +ex_jstruc_slice1_known = { + "opt_type": "lattice", + "nstep": 0, + "etype": "F", + "E": -246.5310079002406667 * Ha_to_eV, + "Eewald": -214.6559882144248945 * Ha_to_eV, + "EH": 28.5857387723713110 * Ha_to_eV, + "Eloc": -40.1186842665999635 * Ha_to_eV, + "Enl": -69.0084493129606642 * Ha_to_eV, + "EvdW": -0.1192533377321287 * Ha_to_eV, + "Exc": -90.7845534796796727 * Ha_to_eV, + "Exc_core": 50.3731883713289008 * Ha_to_eV, + "KE": 89.1972709081141488 * Ha_to_eV, + "Etot": -246.5307305595829348 * Ha_to_eV, + "TS": 0.0002773406577414 * Ha_to_eV, + "F": -246.5310079002406667 * Ha_to_eV, + "mu0": 0.713855355 * Ha_to_eV, + "mu-1": 0.703866408 * Ha_to_eV, + "E0": -246.455370884127575 * Ha_to_eV, + "E-1": -246.531007900240667 * Ha_to_eV, + "nEminSteps": 18, + "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", + "conv": True, + "cell_00": 6.16844 * bohr_to_ang, + "strain_00": 10.0, + "stress_00": -1.69853e-06 * Ha_to_eV / bohr_to_ang**3, + "nAtoms": 8, + "posn0": np.array([0.000011000000000, 2.394209000000000, 1.474913000000000]) * bohr_to_ang, + "force0": np.array([0.000003219385226, 0.000024941936105, -0.000004667309539]) * (Ha_to_eV / bohr_to_ang), + "posn-1": np.array([0.000007000000000, 9.175312000000002, 4.423851000000000]) * bohr_to_ang, + "force-1": np.array([0.000000021330734, -0.000015026361853, -0.000010315177459]) * (Ha_to_eV / bohr_to_ang), + "ox0": 0.048, + "mag0": 0.000, + "ox-1": -0.034, + "mag-1": 0.000, +} + + +ex_jstruc_slice_fname2 = ex_out_file_sections_dir / "ex_text_slice_forJAtoms_latmin2" +ex_jstruc_slice2 = [] +with open(ex_jstruc_slice_fname2) as f: + ex_jstruc_slice2 = list.copy(list(f)) + + +ex_jstruc_slice2_known = { + "opt_type": "lattice", + "nstep": 9, + "etype": "F", + "E": -246.5310079002406667 * Ha_to_eV, + "Eewald": -214.6559882144248945 * Ha_to_eV, + "EH": 28.5857387723713110 * Ha_to_eV, + "Eloc": -40.1186842665999635 * Ha_to_eV, + "Enl": -69.0084493129606642 * Ha_to_eV, + "EvdW": -0.1192533377321287 * Ha_to_eV, + "Exc": -90.7845534796796727 * Ha_to_eV, + "Exc_core": 50.3731883713289008 * Ha_to_eV, + "KE": 89.1972709081141488 * Ha_to_eV, + "Etot": -246.5307305595829348 * Ha_to_eV, + "TS": 0.0002773406577414 * Ha_to_eV, + "F": -246.5310079002406667 * Ha_to_eV, + "mu0": 1.713855355 * Ha_to_eV, + "mu-1": 0.703866408 * Ha_to_eV, + "E0": -246.455370884127575 * Ha_to_eV, + "E-1": -246.531007900240667 * Ha_to_eV, + "nEminSteps": 18, + "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", + "conv": True, + "cell_00": 6.16844 * bohr_to_ang, + "strain_00": 10.0, + "stress_00": -1.69853e-06 * Ha_to_eV / bohr_to_ang**3, + "nAtoms": 8, + "posn0": np.array([0.000011000000000, 2.394209000000000, 1.474913000000000]) * bohr_to_ang, + "force0": np.array([0.000003219385226, 0.000024941936105, -0.000004667309539]) * (Ha_to_eV / bohr_to_ang), + "posn-1": np.array([0.000007000000000, 9.175312000000002, 4.423851000000000]) * bohr_to_ang, + "force-1": np.array([0.000000021330734, -0.000015026361853, -0.000010315177459]) * (Ha_to_eV / bohr_to_ang), + "ox0": 0.048, + "mag0": 0.000, + "ox-1": -0.034, + "mag-1": 0.100, +} + +# JESteps test knowns + + +ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 \ + nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" +ex_fillings_line1_known = { + "mu": 0.714406772 * Ha_to_eV, + "nelectrons": 64.0, + "abs_magneticmoment": 0.00578, + "tot_magneticmoment": -0.00141, +} + +ex_fillings_line2 = "FillingsUpdate: mu: +0.814406772 \ + nElectrons: 60.000000 magneticMoment: [ Abs: 0.0578 Tot: -0.0141 ]" +ex_fillings_line2_known = { + "mu": 0.814406772 * Ha_to_eV, + "nelectrons": 60.0, + "abs_magneticmoment": 0.0578, + "tot_magneticmoment": -0.0141, +} + +ex_subspace_line1 = "SubspaceRotationAdjust: set factor to 0.229" +ex_subspace_line1_known = {"subspacerotationadjust": 0.229} + +ex_subspace_line2 = "SubspaceRotationAdjust: set factor to 0.329" +ex_subspace_line2_known = {"subspacerotationadjust": 0.329} + +ex_iter_line1 = "ElecMinimize: Iter: 6 F: -246.531038317370076\ + |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06\ + t[s]: 248.68" +ex_iter_line1_known = { + "nstep": 6, + "e": -246.531038317370076 * Ha_to_eV, + "grad_k": 6.157e-08, + "alpha": 5.534e-01, + "linmin": -4.478e-06, + "t_s": 248.68, +} + +ex_iter_line2 = "ElecMinimize: Iter: 7 F: -240.531038317370076\ + |grad|_K: 6.157e-07 alpha: 5.534e-02 linmin: -5.478e-06\ + t[s]: 48.68" +ex_iter_line2_known = { + "nstep": 7, + "e": -240.531038317370076 * Ha_to_eV, + "grad_k": 6.157e-07, + "alpha": 5.534e-02, + "linmin": -5.478e-06, + "t_s": 48.68, +} + + +ex_jstep_lines1 = [ex_fillings_line1, ex_subspace_line1, ex_iter_line1] +ex_jstep_lines2 = [ex_fillings_line2, ex_subspace_line2, ex_iter_line2] +ex_jstep_known1 = {} +for known1 in [ex_fillings_line1_known, ex_iter_line1_known, ex_subspace_line1_known]: + ex_jstep_known1.update(known1) +ex_jstep_known2 = {} +for known2 in [ex_fillings_line2_known, ex_iter_line2_known, ex_subspace_line2_known]: + ex_jstep_known2.update(known2) diff --git a/tests/io/jdftx/shared_test_utils.py b/tests/io/jdftx/shared_test_utils.py new file mode 100644 index 00000000000..8cf4ca49260 --- /dev/null +++ b/tests/io/jdftx/shared_test_utils.py @@ -0,0 +1,28 @@ +from __future__ import annotations + +from pathlib import Path + +import pytest + +from pymatgen.util.testing import TEST_FILES_DIR + +dump_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "tmp" + + +def assert_same_value(testval, knownval): + if type(testval) not in [tuple, list]: + assert isinstance(testval, type(knownval)) + if isinstance(testval, float): + assert testval == pytest.approx(knownval) + elif isinstance(testval, dict): + for k in knownval: + assert k in testval + assert_same_value(testval[k], knownval[k]) + elif testval is None: + assert knownval is None + else: + assert testval == knownval + else: + assert len(testval) == len(knownval) + for i in range(len(testval)): + assert_same_value(testval[i], knownval[i]) From 726a7746ab9ade53085622b1b4692738df91b9c5 Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Wed, 4 Dec 2024 14:34:17 -0700 Subject: [PATCH 15/18] Partial cleanup of tests --- tests/io/jdftx/outputs_test_utils.py | 1 + tests/io/jdftx/shared_test_utils.py | 5 +++++ 2 files changed, 6 insertions(+) diff --git a/tests/io/jdftx/outputs_test_utils.py b/tests/io/jdftx/outputs_test_utils.py index 27a0247c9e6..87813479154 100644 --- a/tests/io/jdftx/outputs_test_utils.py +++ b/tests/io/jdftx/outputs_test_utils.py @@ -1,6 +1,7 @@ """Shared test utilities for JDFTx output files. This module contains shared testing functions and example data + known values for JDFTx output files. +This module will be combined with shared_test_utils.py upon final implementation. """ from __future__ import annotations diff --git a/tests/io/jdftx/shared_test_utils.py b/tests/io/jdftx/shared_test_utils.py index 8cf4ca49260..ad09c70cf33 100644 --- a/tests/io/jdftx/shared_test_utils.py +++ b/tests/io/jdftx/shared_test_utils.py @@ -1,3 +1,8 @@ +"""Test utilities for JDFTx tests shared between inputs and outputs parts. + +This module will inherit everything from inputs_test_utils.py and outputs_test_utils.py upon final implementation. +""" + from __future__ import annotations from pathlib import Path From 78ecd3244fadd4f6a763d8a8b5c408ed18ac668f Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Mon, 9 Dec 2024 15:21:49 -0700 Subject: [PATCH 16/18] Adding "structure" attribute to JOutStructure for convenient way to avoid any issues with using a JOutStructure in place of a Structure, adding eigenvals and bandProjections to JDFTXOutputs --- src/pymatgen/io/jdftx/_output_utils.py | 324 ++++++++++++++++++++----- src/pymatgen/io/jdftx/joutstructure.py | 11 + src/pymatgen/io/jdftx/outputs.py | 205 +++++++++++++++- tests/io/jdftx/outputs_test_utils.py | 27 ++- tests/io/jdftx/test_joutstructure.py | 10 + 5 files changed, 505 insertions(+), 72 deletions(-) diff --git a/src/pymatgen/io/jdftx/_output_utils.py b/src/pymatgen/io/jdftx/_output_utils.py index ad6e86d9a55..328777cb875 100644 --- a/src/pymatgen/io/jdftx/_output_utils.py +++ b/src/pymatgen/io/jdftx/_output_utils.py @@ -218,16 +218,14 @@ def get_start_lines( def find_key_first(key_input: str, tempfile: list[str]) -> int | None: - """Find first instance of key in output file. + """Find the first instance of a key in the output file. - Find first instance of key in output file. + Args: + key_input (str): Key string to match. + tempfile (list[str]): Output from readlines() function in read_file method. - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method + Returns: + int | None: The index of the first occurrence of the key in the tempfile list, or None if the key is not found. """ key_input = str(key_input) line = None @@ -239,16 +237,15 @@ def find_key_first(key_input: str, tempfile: list[str]) -> int | None: def find_key(key_input: str, tempfile: list[str]) -> int | None: - """Find last instance of key in output file. + """ + Find the last instance of a key in the output file. - Find last instance of key in output file. + Args: + key_input (str): Key string to match. + tempfile (list[str]): Output from readlines() function in read_file method. - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method + Returns: + int | None: The index of the last occurrence of the key in the tempfile list, or None if the key is not found. """ key_input = str(key_input) line = None @@ -265,28 +262,18 @@ def find_first_range_key( endline: int = -1, skip_pound: bool = False, ) -> list[int]: - """Find all lines that exactly begin with key_input in a range of lines. - + """ Find all lines that exactly begin with key_input in a range of lines. - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - startline: int - line to start searching from - endline: int - line to stop searching at - skip_pound: bool - whether to skip lines that begin with a pound sign - - Returns - ------- - L: list[int] - list of line numbers where key_input occurs - + Args: + key_input (str): Key string to match. + tempfile (list[str]): Output from readlines() function in read_file method. + startline (int): Line to start searching from. + endline (int): Line to stop searching at. + skip_pound (bool): Whether to skip lines that begin with a pound sign. + + Returns: + list[int]: List of line numbers where key_input occurs. """ key_input = str(key_input) startlen = len(key_input) @@ -307,22 +294,17 @@ def find_first_range_key( def key_exists(key_input: str, tempfile: list[str]) -> bool: - """Check if key_input exists in tempfile. + """ + Check if key_input exists in tempfile. - Search through tempfile for key_input. Return True if found, - False otherwise. + Search through tempfile for key_input. Return True if found, False otherwise. - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method + Args: + key_input (str): Key string to match. + tempfile (list[str]): Output from readlines() function in read_file method. - Returns - ------- - bool - True if key_input exists in tempfile, False otherwise + Returns: + bool: True if key_input exists in tempfile, False otherwise. """ line = find_key(key_input, tempfile) return line is not None @@ -331,21 +313,237 @@ def key_exists(key_input: str, tempfile: list[str]) -> bool: def find_all_key(key_input: str, tempfile: list[str], startline: int = 0) -> list[int]: """Find all lines containing key_input. - Search through tempfile for all lines containing key_input. Returns a list - of line numbers. + Search through tempfile for all lines containing key_input. Returns a list of line numbers. - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - startline: int - line to start searching from + Args: + key_input (str): Key string to match. + tempfile (list[str]): Output from readlines() function in read_file method. + startline (int): Line to start searching from. - Returns - ------- - line_list: list[int] - list of line numbers where key_input occurs + Returns: + list[int]: List of line numbers where key_input occurs. """ return [i for i in range(startline, len(tempfile)) if key_input in tempfile[i]] + + +def _parse_bandfile_complex(bandfile_filepath: str | Path) -> np.ndarray[np.complex64]: + dtype = np.complex64 + token_parser = _complex_token_parser + return _parse_bandfile_reader(bandfile_filepath, dtype, token_parser) + + +def _parse_bandfile_normalized(bandfile_filepath: str | Path) -> np.ndarray[np.float32]: + dtype = np.float32 + token_parser = _normalized_token_parser + return _parse_bandfile_reader(bandfile_filepath, dtype, token_parser) + + +def _get__from_bandfile_filepath(bandfile_filepath: Path | str, tok_idx: int) -> int: + """ + Get arbitrary integer from header of bandprojections file. + + Args: + bandfile_filepath (Path | str): Path to bandprojections file. + tok_idx (int): Index of token to return. + + Returns: + int: Integer from header of bandprojections file. + """ + ret_data = None + bandfile = read_file(bandfile_filepath) + for iLine, line in enumerate(bandfile): + tokens = line.split() + if iLine == 0: + ret_data = int(tokens[tok_idx]) + break + if ret_data is None: + raise ValueError("Provided an empty file") + return ret_data + + +def _get_nstates_from_bandfile_filepath(bandfile_filepath: Path | str) -> int: + """Get number of states from bandprojections file. + + Get the number of states from the bandprojections file. + + Args: + bandfile_filepath (Path | str): Path to bandprojections file. + + Returns: + int: Number of states. + """ + return _get__from_bandfile_filepath(bandfile_filepath, 0) + + +def _get_nbands_from_bandfile_filepath(bandfile_filepath: Path | str) -> int: + """Get number of bands from bandprojections file. + + Get the number of bands from the bandprojections file. The output here should match up with `nbands` from the + JDFTXOutfile object. + + Args: + bandfile_filepath (Path | str): Path to bandprojections file. + + Returns: + int: Number of bands. + """ + return _get__from_bandfile_filepath(bandfile_filepath, 2) + + +def _get_nproj_from_bandfile_filepath(bandfile_filepath: Path | str) -> int: + """Get number of projections from bandprojections file. + + Get the number of projections from the bandprojections file. + + Args: + bandfile_filepath (Path | str): Path to bandprojections file. + + Returns: + int: Number of projections. + """ + return _get__from_bandfile_filepath(bandfile_filepath, 4) + + +def _get_nspecies_from_bandfile_filepath(bandfile_filepath: Path | str) -> int: + """Get number of species (ion types) from bandprojections file. + + Get the number of species (ion types) from the bandprojections file. + + Args: + bandfile_filepath (Path | str): Path to bandprojections file. + + Returns: + int: Number of species. + """ + return _get__from_bandfile_filepath(bandfile_filepath, 6) + + +def _parse_bandfile_reader( + bandfile_filepath: str | Path, dtype: type, token_parser: Callable +) -> np.ndarray[np.complex64] | np.ndarray[np.float32]: + nstates = _get_nstates_from_bandfile_filepath(bandfile_filepath) + nbands = _get_nbands_from_bandfile_filepath(bandfile_filepath) + nproj = _get_nproj_from_bandfile_filepath(bandfile_filepath) + nspecies = _get_nspecies_from_bandfile_filepath(bandfile_filepath) + # Header of length 3, and then each states occupies 1 (header) + nbands lineas + bandfile = read_file(bandfile_filepath) + expected_length = 2 + nspecies + (nstates * (1 + nbands)) + if not expected_length == len(bandfile): + raise RuntimeError("Bandprojections file does not match expected length - ensure no edits have been made.") + proj_tju = np.zeros((nstates, nbands, nproj), dtype=dtype) + for line, text in enumerate(bandfile): + tokens = text.split() + if line >= nspecies + 2: + istate = (line - (nspecies + 2)) // (nbands + 1) + iband = (line - (nspecies + 2)) - istate * (nbands + 1) - 1 + if iband >= 0 and istate < nstates: + proj_tju[istate, iband] = np.array(token_parser(tokens)) + return proj_tju + + +def _complex_token_parser(tokens: list[str]) -> np.ndarray[np.complex64]: + out = np.zeros(int(len(tokens) / 2), dtype=np.complex64) + ftokens = np.array(tokens, dtype=np.float32) + out += 1j * ftokens[1::2] + out += ftokens[::2] + return out + + +def _normalized_token_parser(tokens: list[str]) -> np.ndarray[np.float32]: + return np.array(tokens, dtype=np.float32) + + +def get_proj_tju_from_file(bandfile_filepath: Path | str) -> np.ndarray: + """Return projections from file in tju shape. + + Return projections from file in (state, band, proj) shape. Collected in this shape before sabcju shape due to ready + availability of this shape in the file. + + Args: + bandfile_filepath (Path | str): Path to bandprojections file. + + Returns: + np.ndarray: Projections array in shape (state, band, proj). + """ + is_complex = _is_complex_bandfile_filepath(bandfile_filepath) + return _parse_bandfile_complex(bandfile_filepath) if is_complex else _parse_bandfile_normalized(bandfile_filepath) + + +def _is_complex_bandfile_filepath(bandfile_filepath: str | Path) -> bool: + """Determine if bandprojections file is complex. + + Determine if the bandprojections file is complex. Needed before attempting pCOHP analysis. + + Args: + bandfile_filepath (Path | str): Path to bandprojections file. + + Returns: + bool: True if the bandprojections file is complex, False otherwise. + """ + hash_lines = 0 + val = True + with open(bandfile_filepath) as f: + for _i, line in enumerate(f): + if "#" in line: + hash_lines += 1 + if hash_lines == 2: + val = "|projection|^2" not in line + break + f.close() + return val + + +# TODO: This is very likely redundant to something in pymatgen - replace with that if possible. +orb_ref_list = [ + ["s"], + ["px", "py", "pz"], + ["dxy", "dxz", "dyz", "dx2y2", "dz2"], + ["fx3-3xy2", "fyx2-yz2", "fxz2", "fz3", "fyz2", "fxyz", "f3yx2-y3"], +] + + +def _get_atom_orb_labels_dict(bandfile_filepath: Path) -> dict[str, list[str]]: + """ + Return a dictionary mapping each atom symbol to all atomic orbital projection string representations. + + Return a dictionary mapping each atom symbol to all atomic orbital projection string representations. + For example: + { + "H": ["s"], + "O": ["s", "px", "py", "pz", "dxy", "dxz", "dyz", "dx2y2", "dz2"], + "Pt": ["0s", "1s", "0px", "0py", "0pz", "1px", "1py", "1pz", "dxy", "dxz", "dyz", "dx2y2", "dz2", + "fx3-3xy2", "fyx2-yz2", "fxz2", "fz3", "fyz2", "fxyz", "f3yx2-y3"] + } + where the numbers are needed when using pseudopotentials with multiple valence shells of the same angular momentum + and are NOT REPRESENTATIVE OF THE TRUE PRINCIPAL QUANTUM NUMBER. + + Args: + bandfile_filepath (str | Path): The path to the bandfile. + + Returns: + dict[str, list[str]]: A dictionary mapping each atom symbol to all atomic orbital projection string + representations. + """ + bandfile = read_file(bandfile_filepath) + labels_dict: dict[str, list[str]] = {} + + for i, line in enumerate(bandfile): + if i > 1: + if "#" in line: + break + lsplit = line.strip().split() + sym = lsplit[0] + labels_dict[sym] = [] + lmax = int(lsplit[3]) + # Would prefer to use "l" rather than "L" here (as uppercase "L" means something else entirely) but + # pr*-c*mm*t thinks "l" is an ambiguous variable name. + for L in range(lmax + 1): + mls = orb_ref_list[L] + nshells = int(lsplit[4 + L]) + for n in range(nshells): + if nshells > 1: + for ml in mls: + labels_dict[sym].append(f"{n}{ml}") + else: + labels_dict[sym] += mls + return labels_dict diff --git a/src/pymatgen/io/jdftx/joutstructure.py b/src/pymatgen/io/jdftx/joutstructure.py index 2a3236dc008..af2bb41e4a1 100644 --- a/src/pymatgen/io/jdftx/joutstructure.py +++ b/src/pymatgen/io/jdftx/joutstructure.py @@ -64,6 +64,8 @@ class JOutStructure(Structure): elec_grad_k (float | None): The most recent electronic grad_k. elec_alpha (float | None): The most recent electronic alpha. elec_linmin (float | None): The most recent electronic linmin. + structure (Structure | None): The Structure object of the system. (helpful for uses where the JOutStructure + metadata causes issues) """ opt_type: str | None = None @@ -103,6 +105,7 @@ class JOutStructure(Structure): elec_grad_k: float | None = None elec_alpha: float | None = None elec_linmin: float | None = None + structure: Structure | None = None def _elecmindata_postinit(self) -> None: """Post-initialization method for attributes taken from elecmindata.""" @@ -237,6 +240,8 @@ def _from_text_slice( instance._init_e_sp_backup() # Setting attributes from elecmindata (set during _parse_emin_lines) instance._elecmindata_postinit() + # Done last in case of any changes to site-properties + instance._init_structure() return instance def _init_e_sp_backup(self) -> None: @@ -681,6 +686,12 @@ def _collect_generic_line(self, line_text: str, generic_lines: list[str]) -> tup generic_lines.append(line_text) return generic_lines, collecting, collected + def _init_structure(self) -> None: + """Initialize structure attribute.""" + self.structure = Structure( + lattice=self.lattice, species=self.species, coords=self.cart_coords, site_properties=self.site_properties + ) + def to_dict(self) -> dict: """ Convert the JOutStructure object to a dictionary. diff --git a/src/pymatgen/io/jdftx/outputs.py b/src/pymatgen/io/jdftx/outputs.py index d80902a05d7..97a8d922e66 100644 --- a/src/pymatgen/io/jdftx/outputs.py +++ b/src/pymatgen/io/jdftx/outputs.py @@ -13,13 +13,18 @@ class is written. from pathlib import Path from typing import TYPE_CHECKING, Any +import numpy as np + from pymatgen.core.trajectory import Trajectory -from pymatgen.io.jdftx._output_utils import read_outfile_slices +from pymatgen.io.jdftx._output_utils import ( + _get_atom_orb_labels_dict, + _get_nbands_from_bandfile_filepath, + get_proj_tju_from_file, + read_outfile_slices, +) from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice if TYPE_CHECKING: - import numpy as np - from pymatgen.core.structure import Structure from pymatgen.io.jdftx.jelstep import JElSteps from pymatgen.io.jdftx.jminsettings import ( @@ -33,6 +38,156 @@ class is written. __author__ = "Ben Rich, Jacob Clary" +# This will be a long list so keep alphabetical to make adding more files easier. +# Dump files that are redundant to data contained in the outfile attribute are included for completeness +# but commented out. +dump_file_names = [ + "bandProjections", + "dosUp", + "dosDn", + "d_tot", + "eigenvals", + # "eigStats" + # "Ecomponents", + "fillings", + # "force", + "Gvectors", + # "ionpos", + # "lattice", + "kPtsn", + "n_up", + "n_dn", + "tau", + "tau_up", + "tau_dn", + "wfns", +] + +implemented_store_vars = [ + "bandProjections", + "eigenvals", +] + + +@dataclass +class JDFTXOutputs: + """JDFTx outputs parsing class. + + A class to read and process JDFTx outputs. + + Methods: + from_calc_dir(calc_dir: str | Path, store_vars: list[str] = None) -> JDFTXOutputs: + Return JDFTXOutputs object from the path to a directory containing JDFTx out files. + + Attributes: + calc_dir (str | Path): The path to the directory containing the JDFTx output files. + store_vars (list[str]): A list of the names of dump files to read and store. + paths (dict[str, Path]): A dictionary of the paths to the dump files. + outfile (JDFTXOutfile): The JDFTXOutfile object for the out file. + bandProjections (np.ndarray): The band projections. Stored in shape (nstates, nbands, nproj) where nstates + is nspin*nkpts (nkpts may not equal prod(kfolding) if symmetry reduction occurred), nbands is the number of + bands, and nproj is the number of projections. This shape is chosen instead of the pymatgen convention of + (nspin, nkpt, nbands, nion, nionproj) to save on memory as nonionproj is different depending on the ion + type. This array may also be complex if specified in 'band-projections-params' in the JDFTx input, allowing + for pCOHP analysis. + """ + + calc_dir: str | Path = field(init=True) + store_vars: list[str] = field(default_factory=list, init=True) + paths: dict[str, Path] = field(init=False) + outfile: JDFTXOutfile = field(init=False) + bandProjections: np.ndarray | None = field(init=False) + eigenvals: np.ndarray | None = field(init=False) + # Misc metadata for interacting with the data + atom_orb_labels_dict: dict[int, str] | None = field(init=False) + + @classmethod + def from_calc_dir(cls, calc_dir: str | Path, store_vars: list[str] | None = None) -> JDFTXOutputs: + """ + Create a JDFTXOutputs object from a directory containing JDFTx out files. + + Args: + calc_dir (str | Path): The path to the directory containing the JDFTx out files. + is_bgw (bool): Mark True if data must be usable for BGW calculations. This will change the behavior of the + parser to be stricter with certain criteria. + none_slice_on_error (bool): If True, will return None if an error occurs while parsing a slice instead of + halting the parsing process. This can be useful for parsing files with multiple slices where some slices + may be incomplete or corrupted. + Returns: + JDFTXOutputs: The JDFTXOutputs object. + """ + if store_vars is None: + store_vars = [] + return cls(calc_dir=Path(calc_dir), store_vars=store_vars) + + def __post_init__(self): + self._init_paths() + self._store_vars() + + def _init_paths(self): + self.paths = {} + if self.calc_dir is None: + raise ValueError("calc_dir must be set as not None before initializing.") + outfile_path = _find_jdftx_out_file(self.calc_dir) + self.outfile = JDFTXOutfile.from_file(outfile_path) + prefix = self.outfile.prefix + for fname in dump_file_names: + try: + paths = _find_jdftx_dump_file(self.calc_dir, fname) + path = _disambiguate_paths(paths, fname, prefix) + self.paths[fname] = path + except FileNotFoundError: + pass + + def _store_vars(self): + for var in implemented_store_vars: + if var not in self.store_vars: + setattr(self, var, None) + for var in self.store_vars: + self._store_var(var) + + def _store_var(self, var: str): + if not hasattr(self, f"_store_{var}"): + raise NotImplementedError(f"Storing {var} is not currently implemented.") + if hasattr(self, f"_check_{var}"): + check_method = getattr(self, f"_check_{var}") + check_method() + init_method = getattr(self, f"_store_{var}") + init_method() + + def _check_bandProjections(self): + """Check for misaligned data within bandProjections file.""" + if "bandProjections" in self.paths: + if not self.paths["bandProjections"].exists(): + raise RuntimeError("Allocated path for bandProjections does not exist.") + nbands = _get_nbands_from_bandfile_filepath(self.paths["bandProjections"]) + if not nbands == self.outfile.nbands: + raise ValueError("Number of bands in bandProjections file does not match number of bands in outfile.") + + def _store_bandProjections(self): + if "bandProjections" in self.paths: + self.bandProjections = get_proj_tju_from_file(self.paths["bandProjections"]) + self.atom_orb_labels_dict = _get_atom_orb_labels_dict(self.paths["bandProjections"]) + + def _check_eigenvals(self): + """Check for misaligned data within eigenvals file.""" + if "eigenvals" in self.paths: + if not self.paths["eigenvals"].exists(): + raise RuntimeError("Allocated path for eigenvals does not exist.") + # TODO: We should not have to load the entire file to find its length - replace with something more + # efficient once Claude lets me create an account. + tj = len(np.fromfile(self.paths["eigenvals"])) + nstates_float = tj / self.outfile.nbands + if not np.isclose(nstates_float, int(nstates_float)): + raise ValueError("Number of eigenvalues is not an integer multiple of number of bands.") + + def _store_eigenvals(self): + if "eigenvals" in self.paths: + self.eigenvals = np.fromfile(self.paths["eigenvals"]) + nstates = int(len(self.eigenvals) / self.outfile.nbands) + self.eigenvals = self.eigenvals.reshape(nstates, self.outfile.nbands) + + _jof_atr_from_last_slice = [ "prefix", "jstrucs", @@ -464,9 +619,47 @@ def _find_jdftx_out_file(calc_dir: Path) -> Path: Returns: Path: The path to the JDFTx out file. """ - out_files = list(calc_dir.glob("*.out")) + list(calc_dir.glob("out")) - if len(out_files) == 0: - raise FileNotFoundError("No JDFTx out file found in directory.") + out_files = _find_jdftx_dump_file(calc_dir, "out") if len(out_files) > 1: raise FileNotFoundError("Multiple JDFTx out files found in directory.") return out_files[0] + + +def _find_jdftx_dump_file(calc_dir: Path, dump_fname: str) -> list[Path]: + """ + Find the JDFTx out file in a directory. + + Args: + calc_dir (Path): The directory containing the JDFTx out file. + + Returns: + Path: The path to the JDFTx out file. + """ + dump_files = list(calc_dir.glob(f"*.{dump_fname}")) + list(calc_dir.glob(f"{dump_fname}")) + dump_files = [f for f in dump_files if f.is_file()] + if len(dump_files) == 0: + raise FileNotFoundError(f"No JDFTx {dump_fname} file found in directory.") + return dump_files + + +def _disambiguate_paths(paths: list[Path], dump_fname: str, prefix: str | None) -> Path: + """ + Determine the correct dump file path from a list of paths. + + Args: + paths (list[Path]): The paths to disambiguate. + + Returns: + Path: The most relevant path. + """ + if len(paths) == 1: + return paths[0] + _fprefix = "" + if prefix is not None: + _fprefix = f".{prefix}" + for path in paths: + if path.name == f"{dump_fname}{_fprefix}": + return path + raise FileNotFoundError( + f"Multiple JDFTx {dump_fname} files found in directory, but none match the prefix: {prefix}." + ) diff --git a/tests/io/jdftx/outputs_test_utils.py b/tests/io/jdftx/outputs_test_utils.py index 87813479154..e0cef1d35de 100644 --- a/tests/io/jdftx/outputs_test_utils.py +++ b/tests/io/jdftx/outputs_test_utils.py @@ -126,13 +126,34 @@ def jdftxoutfile_matches_known(joutfile: JDFTXOutfile, known: dict): assert joutfile.trajectory is not None assert joutfile.electronic_output is not None assert joutfile.structure is not None - # # Commenting out as we are no longer accessing "is_converged" as a property - # joutfile[-1].jstrucs = None - # assert joutfile.is_converged is None ex_out_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_out_files" ex_out_file_sections_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_out_file_sections" +ex_calc_dirs_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_calc_dirs" + +n2_ex_calc_dir = ex_calc_dirs_dir / Path("N2") +n2_ex_calc_dir_known_paths = { + "bandProjections": n2_ex_calc_dir / Path("bandProjections"), + "eigenvals": n2_ex_calc_dir / Path("eigenvals"), +} +n2_ex_calc_dir_bandprojections_metadata = { + "atom_orb_labels_dict": { + "N": ["s", "px", "py", "pz"], + }, + "shape": (54, 15, 8), +} + + +nh3_ex_calc_dir = ex_calc_dirs_dir / Path("NH3") +nh3_ex_calc_dir_known_paths = { + "bandProjections": nh3_ex_calc_dir / Path("bandProjections"), + "eigenvals": nh3_ex_calc_dir / Path("eigenvals"), +} +nh3_ex_calc_dir_bandprojections_metadata = { + "atom_orb_labels_dict": {"N": ["s", "px", "py", "pz"], "H": ["s"]}, + "shape": (16, 14, 7), +} example_sp_outfile_path = ex_out_files_dir / Path("example_sp.out") example_sp_outfile_known = { diff --git a/tests/io/jdftx/test_joutstructure.py b/tests/io/jdftx/test_joutstructure.py index bd89fa51545..90f0d90397e 100644 --- a/tests/io/jdftx/test_joutstructure.py +++ b/tests/io/jdftx/test_joutstructure.py @@ -7,6 +7,7 @@ import pytest from pytest import approx +from pymatgen.core import Structure from pymatgen.io.jdftx.joutstructure import JOutStructure from pymatgen.util.testing import TEST_FILES_DIR @@ -63,3 +64,12 @@ def test_jstructure(eslice: list[str], eknowns: dict): assert jst.magnetic_moments[0] == approx(eknowns["mag0"]) assert jst.charges[-1] == approx(eknowns["ox-1"]) assert jst.magnetic_moments[-1] == approx(eknowns["mag-1"]) + + +@pytest.mark.parametrize( + ("eslice", "eknowns"), [(ex_slice1, ex_jstruc_slice1_known), (ex_slice2, ex_jstruc_slice2_known)] +) +def test_jstructure_structure(eslice: list[str], eknowns: dict): + jst = JOutStructure._from_text_slice(eslice, opt_type=eknowns["opt_type"]) + assert isinstance(jst.structure, Structure) + assert not isinstance(jst.structure, JOutStructure) From 54810fd91aa2d17dc428bfe107a7c583e629000f Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Mon, 9 Dec 2024 15:55:51 -0700 Subject: [PATCH 17/18] fixes for trajectory --- src/pymatgen/io/jdftx/jdftxoutfileslice.py | 13 ++++++------- src/pymatgen/io/jdftx/outputs.py | 22 +++++++++------------- tests/io/jdftx/test_jdftxoutfileslice.py | 5 +---- 3 files changed, 16 insertions(+), 24 deletions(-) diff --git a/src/pymatgen/io/jdftx/jdftxoutfileslice.py b/src/pymatgen/io/jdftx/jdftxoutfileslice.py index 5976598ccc2..d169c993b6c 100644 --- a/src/pymatgen/io/jdftx/jdftxoutfileslice.py +++ b/src/pymatgen/io/jdftx/jdftxoutfileslice.py @@ -179,6 +179,7 @@ class JDFTXOutfileSlice: jsettings_electronic: JMinSettings | None = None jsettings_lattice: JMinSettings | None = None jsettings_ionic: JMinSettings | None = None + constant_lattice: bool | None = None xc_func: str | None = None @@ -391,13 +392,9 @@ def _set_trajectory(self) -> Trajectory: Returns: Trajectory: pymatgen Trajectory object containing intermediate Structure's of outfile slice calculation. """ - constant_lattice = False - if self.jsettings_lattice is not None: - if "niterations" in self.jsettings_lattice.params: - constant_lattice = int(self.jsettings_lattice.params["niterations"]) == 0 - else: - raise ValueError("Unknown issue due to partial initialization of settings objects.") - self.trajectory = Trajectory.from_structures(structures=self.jstrucs, constant_lattice=constant_lattice) + if self.jstrucs is not None: + structures = [slc.structure for slc in self.jstrucs.slices] + self.trajectory = Trajectory.from_structures(structures=structures, constant_lattice=self.constant_lattice) def _set_electronic_output(self) -> None: """Return a dictionary with all relevant electronic information. @@ -806,6 +803,8 @@ def _set_min_settings(self, text: list[str]) -> None: self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic) self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice) self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic) + if self.jsettings_lattice is not None and "niterations" in self.jsettings_lattice.params: + self.constant_lattice = int(self.jsettings_lattice.params["niterations"]) != 0 def _set_geomopt_vars(self, text: list[str]) -> None: """Set the geom_opt and geom_opt_type class variables. diff --git a/src/pymatgen/io/jdftx/outputs.py b/src/pymatgen/io/jdftx/outputs.py index 97a8d922e66..8e4e3676094 100644 --- a/src/pymatgen/io/jdftx/outputs.py +++ b/src/pymatgen/io/jdftx/outputs.py @@ -15,7 +15,6 @@ class is written. import numpy as np -from pymatgen.core.trajectory import Trajectory from pymatgen.io.jdftx._output_utils import ( _get_atom_orb_labels_dict, _get_nbands_from_bandfile_filepath, @@ -26,6 +25,7 @@ class is written. if TYPE_CHECKING: from pymatgen.core.structure import Structure + from pymatgen.core.trajectory import Trajectory from pymatgen.io.jdftx.jelstep import JElSteps from pymatgen.io.jdftx.jminsettings import ( JMinSettingsElectronic, @@ -536,20 +536,16 @@ def __post_init__(self): setattr(self, var, getattr(self.slices[-1], var)) self.trajectory = self._get_trajectory() - def _get_trajectory(self) -> Trajectory: + def _get_trajectory(self) -> Trajectory | None: """Set the trajectory attribute of the JDFTXOutfile object.""" - constant_lattice = True - structures = [] - for _i, slc in enumerate(self.slices): - structures += slc.jstrucs.slices - if constant_lattice and (slc.jsettings_lattice is not None): - if "niterations" in slc.jsettings_lattice.params: - if int(slc.jsettings_lattice.params["niterations"]) > 1: - constant_lattice = False + traj = None + for outfile_slice in self.slices: + if outfile_slice is not None: + if traj is None: + traj = outfile_slice.trajectory else: - constant_lattice = False - - return Trajectory.from_structures(structures=structures, constant_lattice=constant_lattice) + traj.extend(outfile_slice.trajectory) + return traj def to_dict(self) -> dict: """ diff --git a/tests/io/jdftx/test_jdftxoutfileslice.py b/tests/io/jdftx/test_jdftxoutfileslice.py index 2e2b0550161..4e544f27e7d 100644 --- a/tests/io/jdftx/test_jdftxoutfileslice.py +++ b/tests/io/jdftx/test_jdftxoutfileslice.py @@ -1,7 +1,6 @@ from __future__ import annotations import math -import re import numpy as np import pytest @@ -29,9 +28,7 @@ def test_jdftxoutfileslice_trajectory(): joutslice = JDFTXOutfileSlice._from_out_slice(ex_slice1) traj = joutslice.trajectory assert isinstance(traj, Trajectory) - del joutslice.jsettings_lattice.params["niterations"] - with pytest.raises(ValueError, match=re.escape("Unknown issue due to partial initialization of settings objects.")): - joutslice._set_trajectory() + assert len(traj) == len(joutslice.jstrucs) def test_get_broadeningvars(): From 1eddaa6aad7583c02fc15f3a6824153ce35b2618 Mon Sep 17 00:00:00 2001 From: Ben Rich Date: Mon, 9 Dec 2024 15:59:40 -0700 Subject: [PATCH 18/18] fix "structure" attribute being initialized as a JOutStructure --- src/pymatgen/io/jdftx/jdftxoutfileslice.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pymatgen/io/jdftx/jdftxoutfileslice.py b/src/pymatgen/io/jdftx/jdftxoutfileslice.py index d169c993b6c..8a0a9a45eaa 100644 --- a/src/pymatgen/io/jdftx/jdftxoutfileslice.py +++ b/src/pymatgen/io/jdftx/jdftxoutfileslice.py @@ -842,7 +842,7 @@ def _set_jstrucs(self, text: list[str]) -> None: if self.jstrucs is not None: self._set_trajectory() self.mu = self._get_mu() - self.structure = self.jstrucs[-1] + self.structure = self.jstrucs[-1].structure self.eopt_type = self.jstrucs.eopt_type self.elecmindata = self.jstrucs.elecmindata self.stress = self.jstrucs.stress