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castep_converger.inputs
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castep_converger.inputs
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#############################################################
# Example input file for castep_converger #
#############################################################
#############################################################
# An input file must be given for castep_converger to run, #
# this is because it is wise to always set at least the #
# seed as default is Si. #
# By default the file should be 'castep_converger.inputs' #
# but this can be changed in the script if required. #
#############################################################
#############################################################
# This file contains all the possible inputs that can be #
# given along with their default values manully set. #
#############################################################
#############################################################
# ALL INPUTS ARE GIVEN AS KEY = VALUE PAIRS, #
# KEYS MUST BE SEPERATED BY AN '=' SYMBOL FROM THEIR VALUES #
# AFTER THE '=' ONLY A VALUE SHOULD BE GIVEN, NO COMMENTS #
#############################################################
#############################################################
# Any line that STARTS with a '#' is considered a comment #
#############################################################
# The seed for the base files, <seed>.cell and <seed>.param that must be in the directory where castep_converger is ran
seed = Si
# Command used to run CASTEP with the seed appended
castep_cmd = castep.serial
# How many tasks of type CASTEP_CMD should be called at once,
# Set to 1 for serial calculations, or > 1 for asynchronous parellism
num_processes=1
# Option to only run kpoint or cutoff varying convergence
run_cutoff = true
run_kpoint = true
run_fine_gmax = false
# Should all the parts of castep_converger be ran, i.e. initial generation, castep calcualtions and data analysis
# WARNING - RUNNING ONLY SOME STEPS CAN CAUSE ISSUES
run_generation = true
run_castep = true
run_data_analysis = true
# Should castep_converger automatically delete any files it needs to
# This includes any partially completed .castep files
# WARNING - THIS COULD DELETE SOME WORK THAT YOU NEED, USE WITH CAUTION
default_delete = false
# Should we supress output files that are not directly required for convergenge test
supress_excess_files = true
# Should castep_converger attempt to reuse old check files in any calculations (where possible)
# WARNING: Will remove all mention of WRITE_NONE or WRITE_CHECKPOINT from the param files it creates if true
reuse = false
# Options of what to run convergence tests on, some options will require more expensive calculations
# + Convergence of stress requires stress to be calculated
# + Convergence of collinear spin requires a spin polarised calculation
# It is also reccomended to initialise the spin of each ion in the input cell
converge_energy = true
converge_force = true
converge_stress = true
converge_collinear_spin = false
converge_vector_spin = false
# Tolerances (in units used by CASTEP, default unless changed in param file) for energy, force and stress
# + Total energy tol, will be multiplied by the number of ions in the cell
# + Tolerances cannot be given in scientific notation
energy_tol = 0.00002
force_tol = 0.05
stress_tol = 0.1
# Cutoffs to use for the varying cutoff convergence testing
cutoff_min = 300
cutoff_max = 1000
cutoff_step = 100
# Kpoint grid to be used in all varying cutoff convergence tests
cutoff_kpoint = 3 3 3
# Kpoint minimum/maximum and kpoint step, which will run in steps for all min <= k <= max.
# NOTE: The kpoint step will increment the smallest kpoint dimension and scale all other kpoint
# grid directions such that the ratio fo smallest to each other dimension is constant.
# Note the ceil will be taken of all ratios in case of any non-integers.
# E.g. for initial kpoint grid of ( 1 2 3 ) in steps of 2 to 6 will test the kpoint grids:
# ( 1 2 3 ) , ( 3 6 9 ) , ( 5 10 15 )
# NOTE : This will round up to the nearest integer if required,
# NOTE : The minimum kpoint grid should be given as an arry of 3 integers, seperated by a space
# whereas the max value should be the smallest kpoint in the last grid to evaluate.
kpoint_grid_min = 3 3 3
kpoint_grid_step = 2
kpoint_grid_max = 11
# Cutoff energy (in eV) to be used for all varying cutoff grid calculations
kpoint_cutoff = 300
# Fine Gmax or fine grid scale to be used for the kpoint and cutoff convergenve tests
# Set to -1 to not use here and read from the main param file
# If not given either here or in default the default fine grid scale of 1.75 will be used.
cut_kpt_fine_Gmax = -1
cut_kpt_fine_grid_scale = 1.75
# Fine Gmax convergence parameters, only used if converge_fine_gmax == true
# N.B. a value < 0 means the variable is unused
fine_gmax_cutoff = 300
fine_gmax_kpoint = 3 3 3
fine_gmax_min = -1
fine_gmax_max = -1
fine_gmax_step = -1
fine_grid_min = -1
fine_grid_max = -1
fine_grid_step = -1