From c5296b38547c337f1454bef30c50b44ebca3da11 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Se=C3=A1n=20Kavanagh?=
 <51478689+kavanase@users.noreply.github.com>
Date: Sat, 31 Aug 2024 01:45:46 -0400
Subject: [PATCH] Update `FermiDos.get_doping()` to be more robust (#3879)
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

* Update `FermiDos.get_doping()` to be more robust.

* Update `tol` defaults for DOS methods, and add small notes to `Vasprun` DOS parsing docstrings

* pre-commit auto-fixes

* Use `scipy.special.expit` function for Fermi-Dirac distribution, slightly faster, cleaner and no masking required to avoid overflow warnings

* Update `FermiDos.get_doping()` to be more robust.

* Update `tol` defaults for DOS methods, and add small notes to `Vasprun` DOS parsing docstrings

* pre-commit auto-fixes

* Use `scipy.special.expit` function for Fermi-Dirac distribution, slightly faster, cleaner and no masking required to avoid overflow warnings

* Merge pymatgen master (pt 2)

* pre-commit auto-fixes

* pre-commit auto-fixes

* Fix default `tol` update

* Remove yaml files to force re-eval

* Ensure LF line endings for yamls

---------

Signed-off-by: Seán Kavanagh <51478689+kavanase@users.noreply.github.com>
---
 src/pymatgen/electronic_structure/dos.py      |  63 ++-
 .../lobster_basis/BASIS_PBE_54_max.yaml       | 378 +++++++++---------
 .../lobster_basis/BASIS_PBE_54_min.yaml       | 378 +++++++++---------
 .../lobster_basis/BASIS_PBE_54_standard.yaml  | 378 +++++++++---------
 src/pymatgen/io/vasp/outputs.py               |   7 +-
 5 files changed, 603 insertions(+), 601 deletions(-)

diff --git a/src/pymatgen/electronic_structure/dos.py b/src/pymatgen/electronic_structure/dos.py
index 6504ccbd2f0..08aa86a7eed 100644
--- a/src/pymatgen/electronic_structure/dos.py
+++ b/src/pymatgen/electronic_structure/dos.py
@@ -12,6 +12,7 @@
 from scipy.constants import value as _constant
 from scipy.ndimage import gaussian_filter1d
 from scipy.signal import hilbert
+from scipy.special import expit
 from scipy.stats import wasserstein_distance
 
 from pymatgen.core import Structure, get_el_sp
@@ -75,7 +76,7 @@ def __str__(self) -> str:
 
     def get_interpolated_gap(
         self,
-        tol: float = 0.001,
+        tol: float = 1e-4,
         abs_tol: bool = False,
         spin: Spin | None = None,
     ) -> tuple[float, float, float]:
@@ -120,13 +121,11 @@ def get_interpolated_gap(
         end = get_linear_interpolated_value(terminal_dens, terminal_energies, tol)
         return end - start, end, start
 
-    def get_cbm_vbm(
-        self,
-        tol: float = 0.001,
-        abs_tol: bool = False,
-        spin: Spin | None = None,
-    ) -> tuple[float, float]:
-        """Find the CBM and VBM.
+    def get_cbm_vbm(self, tol: float = 1e-4, abs_tol: bool = False, spin: Spin | None = None) -> tuple[float, float]:
+        """
+        Expects a DOS object and finds the CBM and VBM eigenvalues.
+
+        `tol` may need to be increased for systems with noise/disorder.
 
         Args:
             tol (float): Tolerance in occupations for determining the gap.
@@ -168,13 +167,12 @@ def get_cbm_vbm(
 
         return self.x[i_gap_end], self.x[i_gap_start]
 
-    def get_gap(
-        self,
-        tol: float = 0.001,
-        abs_tol: bool = False,
-        spin: Spin | None = None,
-    ) -> float:
-        """Find the band gap.
+    def get_gap(self, tol: float = 1e-4, abs_tol: bool = False, spin: Spin | None = None) -> float:
+        """
+        Expects a DOS object and finds the band gap, using the determined
+        VBM and CBM eigenvalues.
+
+        `tol` may need to be increased for systems with noise/disorder.
 
         Args:
             tol (float): Tolerance in occupations for determining the gap.
@@ -306,7 +304,7 @@ def get_interpolated_value(self, energy: float) -> dict[Spin, float]:
 
     def get_interpolated_gap(
         self,
-        tol: float = 0.001,
+        tol: float = 1e-4,
         abs_tol: bool = False,
         spin: Spin | None = None,
     ) -> Tuple3Floats:
@@ -348,13 +346,11 @@ def get_interpolated_gap(
 
         return end - start, end, start
 
-    def get_cbm_vbm(
-        self,
-        tol: float = 0.001,
-        abs_tol: bool = False,
-        spin: Spin | None = None,
-    ) -> tuple[float, float]:
-        """Find the conduction band minimum (CBM) and valence band maximum (VBM).
+    def get_cbm_vbm(self, tol: float = 1e-4, abs_tol: bool = False, spin: Spin | None = None) -> tuple[float, float]:
+        """
+        Expects a DOS object and finds the CBM and VBM eigenvalues.
+
+        `tol` may need to be increased for systems with noise/disorder.
 
         Args:
             tol (float): Tolerance in occupations for determining the gap.
@@ -393,7 +389,7 @@ def get_cbm_vbm(
 
     def get_gap(
         self,
-        tol: float = 0.001,
+        tol: float = 1e-4,
         abs_tol: bool = False,
         spin: Spin | None = None,
     ) -> float:
@@ -487,6 +483,7 @@ def __init__(
         ecbm, evbm = self.get_cbm_vbm()
         self.idx_vbm = int(np.argmin(abs(self.energies - evbm)))
         self.idx_cbm = int(np.argmin(abs(self.energies - ecbm)))
+        self.idx_mid_gap = int(self.idx_vbm + (self.idx_cbm - self.idx_vbm) / 2)
         self.A_to_cm = 1e-8
 
         if bandgap:
@@ -502,7 +499,8 @@ def __init__(
             self.energies[idx_fermi:] += (bandgap - (ecbm - evbm)) / 2.0
 
     def get_doping(self, fermi_level: float, temperature: float) -> float:
-        """Calculate the doping (majority carrier concentration) at a given
+        """
+        Calculate the doping (majority carrier concentration) at a given
         Fermi level and temperature. A simple Left Riemann sum is used for
         integrating the density of states over energy & equilibrium Fermi-Dirac
         distribution.
@@ -518,15 +516,15 @@ def get_doping(self, fermi_level: float, temperature: float) -> float:
                 (P-type).
         """
         cb_integral = np.sum(
-            self.tdos[self.idx_cbm :]
-            * f0(self.energies[self.idx_cbm :], fermi_level, temperature)
-            * self.de[self.idx_cbm :],
+            self.tdos[self.idx_mid_gap :]
+            * f0(self.energies[self.idx_mid_gap :], fermi_level, temperature)
+            * self.de[self.idx_mid_gap :],
             axis=0,
         )
         vb_integral = np.sum(
-            self.tdos[: self.idx_vbm + 1]
-            * f0(-self.energies[: self.idx_vbm + 1], -fermi_level, temperature)
-            * self.de[: self.idx_vbm + 1],
+            self.tdos[: self.idx_mid_gap + 1]
+            * f0(-self.energies[: self.idx_mid_gap + 1], -fermi_level, temperature)
+            * self.de[: self.idx_mid_gap + 1],
             axis=0,
         )
         return (vb_integral - cb_integral) / (self.volume * self.A_to_cm**3)
@@ -1568,7 +1566,8 @@ def f0(E: float, fermi: float, T: float) -> float:
     Returns:
         float: The Fermi-Dirac occupation probability at energy E.
     """
-    return 1.0 / (1.0 + np.exp((E - fermi) / (_constant("Boltzmann constant in eV/K") * T)))
+    exponent = (E - fermi) / (_constant("Boltzmann constant in eV/K") * T)
+    return expit(-exponent)  # scipy logistic sigmoid function; expit(x) = 1/(1+exp(-x))
 
 
 def _get_orb_type_lobster(orb: str) -> OrbitalType | None:
diff --git a/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml b/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml
index 17a0bd7af5c..e4ed957f2a6 100644
--- a/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml
+++ b/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml
@@ -1,189 +1,189 @@
-BASIS:
-  Ac: '5f 6d 6p 6s 7s '
-  Ag: '4d 5p 5s '
-  Ag_pv: '4d 4p 5p 5s '
-  Al: '3p 3s '
-  Am: '5f 6d 6p 6s 7s '
-  Ar: '3p 3s '
-  As: '4p 4s '
-  As_d: '3d 4p 4s '
-  At: '6p 6s '
-  Au: '5d 6p 6s '
-  B: '2p 2s '
-  B_h: '2p 2s '
-  B_s: '2p 2s '
-  Ba_sv: '5p 5s 6s '
-  Be: '2p 2s '
-  Be_sv: '1s 2p 2s '
-  Bi: '6p 6s '
-  Bi_d: '5d 6p 6s '
-  Br: '4p 4s '
-  C: '2p 2s '
-  C_h: '2p 2s '
-  C_s: '2p 2s '
-  Ca_pv: '3p 4s '
-  Ca_sv: '3p 3s 4s '
-  Cd: '4d 5p 5s '
-  Ce: '4f 5d 5p 5s 6s '
-  Ce_3: '5d 5p 5s 6s '
-  Ce_h: '4f 5d 5p 5s 6s '
-  Cf: '5f 6p 6s 7s '
-  Cl: '3p 3s '
-  Cl_h: '3p 3s '
-  Cm: '5f 6d 6p 6s 7s '
-  Co: '3d 4p 4s '
-  Co_pv: '3d 3p 4s '
-  Co_sv: '3d 3p 3s 4p 4s '
-  Cr: '3d 4p 4s '
-  Cr_pv: '3d 3p 4s '
-  Cr_sv: '3d 3p 3s 4s '
-  Cs_sv: '5p 5s 6s '
-  Cu: '3d 4p 4s '
-  Cu_pv: '3d 3p 4s '
-  Dy: '4f 5d 5p 5s 6s '
-  Dy_3: '5d 5p 6s '
-  Er: '4f 5d 5p 5s 6s '
-  Er_2: '5d 5p 6s '
-  Er_3: '5d 5p 6s '
-  Eu: '4f 5d 5p 5s 6s '
-  Eu_2: '5d 5p 6s '
-  Eu_3: '5d 5p 6s '
-  F: '2p 2s '
-  F_h: '2p 2s '
-  F_s: '2p 2s '
-  Fe: '3d 4p 4s '
-  Fe_pv: '3d 3p 4s '
-  Fe_sv: '3d 3p 3s 4s '
-  Fr_sv: '6p 6s 7s '
-  Ga: '4p 4s '
-  Ga_d: '3d 4p 4s '
-  Ga_h: '3d 4p 4s '
-  Gd: '4f 5d 5p 5s 6s '
-  Gd_3: '5d 5p 6s '
-  Ge: '4p 4s '
-  Ge_d: '3d 4p 4s '
-  Ge_h: '3d 4p 4s '
-  H: '1s '
-  H_h: '1s '
-  H_s: '1s '
-  He: '1s '
-  Hf: '5d 6p 6s '
-  Hf_pv: '5d 5p 6s '
-  Hf_sv: '5d 5p 5s 6s '
-  Hg: '5d 6p 6s '
-  Ho: '4f 5d 5p 5s 6s '
-  Ho_3: '5d 5p 6s '
-  I: '5p 5s '
-  In: '5p 5s '
-  In_d: '4d 5p 5s '
-  Ir: '5d 6p 6s '
-  K_pv: '3p 4s '
-  K_sv: '3p 3s 4s '
-  Kr: '4p 4s '
-  La: '4f 5d 5p 5s 6s '
-  La_s: '4f 5d 5p 6s '
-  Li: '2p 2s '
-  Li_sv: '1s 2p 2s '
-  Lu: '4f 5d 5p 5s 6s '
-  Lu_3: '5d 5p 6s '
-  Mg: '3p 3s '
-  Mg_pv: '2p 3s '
-  Mg_sv: '2p 2s 3s '
-  Mn: '3d 4p 4s '
-  Mn_pv: '3d 3p 4s '
-  Mn_sv: '3d 3p 3s 4s '
-  Mo: '4d 5p 5s '
-  Mo_pv: '4d 4p 5s '
-  Mo_sv: '4d 4p 4s 5s '
-  N: '2p 2s '
-  N_h: '2p 2s '
-  N_s: '2p 2s '
-  Na: '3p 3s '
-  Na_pv: '2p 3s '
-  Na_sv: '2p 2s 3s '
-  Nb_pv: '4d 4p 5s '
-  Nb_sv: '4d 4p 4s 5s '
-  Nd: '4f 5d 5p 5s 6s '
-  Nd_3: '5d 5p 5s 6s '
-  Ne: '2p 2s '
-  Ni: '3d 4p 4s '
-  Ni_pv: '3d 3p 4s '
-  Np: '5f 6d 6p 6s 7s '
-  Np_s: '5f 6d 6p 6s 7s '
-  O: '2p 2s '
-  O_h: '2p 2s '
-  O_s: '2p 2s '
-  Os: '5d 6p 6s '
-  Os_pv: '5d 5p 6s '
-  P: '3p 3s '
-  P_h: '3p 3s '
-  Pa: '5f 6d 6p 6s 7s '
-  Pa_s: '5f 6d 6p 7s '
-  Pb: '6p 6s '
-  Pb_d: '5d 6p 6s '
-  Pd: '4d 5p 5s '
-  Pd_pv: '4d 4p 5s '
-  Pm: '4f 5d 5p 5s 6s '
-  Pm_3: '5d 5p 5s 6s '
-  Po: '6p 6s '
-  Po_d: '5d 6p 6s '
-  Pr: '4f 5d 5p 5s 6s '
-  Pr_3: '5d 5p 5s 6s '
-  Pt: '5d 6p 6s '
-  Pt_pv: '5d 5p 6p 6s '
-  Pu: '5f 6d 6p 6s 7s '
-  Pu_s: '5f 6d 6p 6s 7s '
-  Ra_sv: '6p 6s 7s '
-  Rb_pv: '4p 5s '
-  Rb_sv: '4p 4s 5s '
-  Re: '5d 6s '
-  Re_pv: '5d 5p 6s '
-  Rh: '4d 5p 5s '
-  Rh_pv: '4d 4p 5s '
-  Rn: '6p 6s '
-  Ru: '4d 5p 5s '
-  Ru_pv: '4d 4p 5s '
-  Ru_sv: '4d 4p 4s 5s '
-  S: '3p 3s '
-  S_h: '3p 3s '
-  Sb: '5p 5s '
-  Sc: '3d 4p 4s '
-  Sc_sv: '3d 3p 3s 4s '
-  Se: '4p 4s '
-  Si: '3p 3s '
-  Sm: '4f 5d 5p 5s 6s '
-  Sm_3: '5d 5p 5s 6s '
-  Sn: '5p 5s '
-  Sn_d: '4d 5p 5s '
-  Sr_sv: '4p 4s 5s '
-  Ta: '5d 6p 6s '
-  Ta_pv: '5d 5p 6s '
-  Tb: '4f 5d 5p 5s 6s '
-  Tb_3: '5d 5p 6s '
-  Tc: '4d 5p 5s '
-  Tc_pv: '4d 4p 5s '
-  Tc_sv: '4d 4p 4s 5s '
-  Te: '5p 5s '
-  Th: '5f 6d 6p 6s 7s '
-  Th_s: '5f 6d 6p 7s '
-  Ti: '3d 4p 4s '
-  Ti_pv: '3d 3p 4s '
-  Ti_sv: '3d 3p 3s 4s '
-  Tl: '6p 6s '
-  Tl_d: '5d 6p 6s '
-  Tm: '4f 5d 5p 5s 6s '
-  Tm_3: '5d 5p 6s '
-  U: '5f 6d 6p 6s 7s '
-  U_s: '5f 6d 6p 6s 7s '
-  V: '3d 4p 4s '
-  V_pv: '3d 3p 4s '
-  V_sv: '3d 3p 3s 4s '
-  W: '5d 6p 6s '
-  W_sv: '5d 5p 5s 6s '
-  Xe: '5p 5s '
-  Y_sv: '4d 4p 4s 5s '
-  Yb: '4f 5d 5p 5s 6s '
-  Yb_2: '5d 5p 6s '
-  Yb_3: '5d 5p 6s '
-  Zn: '3d 4p 4s '
-  Zr_sv: '4d 4p 4s 5s '
+BASIS:
+  Ac: '5f 6d 6p 6s 7s '
+  Ag: '4d 5p 5s '
+  Ag_pv: '4d 4p 5p 5s '
+  Al: '3p 3s '
+  Am: '5f 6d 6p 6s 7s '
+  Ar: '3p 3s '
+  As: '4p 4s '
+  As_d: '3d 4p 4s '
+  At: '6p 6s '
+  Au: '5d 6p 6s '
+  B: '2p 2s '
+  B_h: '2p 2s '
+  B_s: '2p 2s '
+  Ba_sv: '5p 5s 6s '
+  Be: '2p 2s '
+  Be_sv: '1s 2p 2s '
+  Bi: '6p 6s '
+  Bi_d: '5d 6p 6s '
+  Br: '4p 4s '
+  C: '2p 2s '
+  C_h: '2p 2s '
+  C_s: '2p 2s '
+  Ca_pv: '3p 4s '
+  Ca_sv: '3p 3s 4s '
+  Cd: '4d 5p 5s '
+  Ce: '4f 5d 5p 5s 6s '
+  Ce_3: '5d 5p 5s 6s '
+  Ce_h: '4f 5d 5p 5s 6s '
+  Cf: '5f 6p 6s 7s '
+  Cl: '3p 3s '
+  Cl_h: '3p 3s '
+  Cm: '5f 6d 6p 6s 7s '
+  Co: '3d 4p 4s '
+  Co_pv: '3d 3p 4s '
+  Co_sv: '3d 3p 3s 4p 4s '
+  Cr: '3d 4p 4s '
+  Cr_pv: '3d 3p 4s '
+  Cr_sv: '3d 3p 3s 4s '
+  Cs_sv: '5p 5s 6s '
+  Cu: '3d 4p 4s '
+  Cu_pv: '3d 3p 4s '
+  Dy: '4f 5d 5p 5s 6s '
+  Dy_3: '5d 5p 6s '
+  Er: '4f 5d 5p 5s 6s '
+  Er_2: '5d 5p 6s '
+  Er_3: '5d 5p 6s '
+  Eu: '4f 5d 5p 5s 6s '
+  Eu_2: '5d 5p 6s '
+  Eu_3: '5d 5p 6s '
+  F: '2p 2s '
+  F_h: '2p 2s '
+  F_s: '2p 2s '
+  Fe: '3d 4p 4s '
+  Fe_pv: '3d 3p 4s '
+  Fe_sv: '3d 3p 3s 4s '
+  Fr_sv: '6p 6s 7s '
+  Ga: '4p 4s '
+  Ga_d: '3d 4p 4s '
+  Ga_h: '3d 4p 4s '
+  Gd: '4f 5d 5p 5s 6s '
+  Gd_3: '5d 5p 6s '
+  Ge: '4p 4s '
+  Ge_d: '3d 4p 4s '
+  Ge_h: '3d 4p 4s '
+  H: '1s '
+  H_h: '1s '
+  H_s: '1s '
+  He: '1s '
+  Hf: '5d 6p 6s '
+  Hf_pv: '5d 5p 6s '
+  Hf_sv: '5d 5p 5s 6s '
+  Hg: '5d 6p 6s '
+  Ho: '4f 5d 5p 5s 6s '
+  Ho_3: '5d 5p 6s '
+  I: '5p 5s '
+  In: '5p 5s '
+  In_d: '4d 5p 5s '
+  Ir: '5d 6p 6s '
+  K_pv: '3p 4s '
+  K_sv: '3p 3s 4s '
+  Kr: '4p 4s '
+  La: '4f 5d 5p 5s 6s '
+  La_s: '4f 5d 5p 6s '
+  Li: '2p 2s '
+  Li_sv: '1s 2p 2s '
+  Lu: '4f 5d 5p 5s 6s '
+  Lu_3: '5d 5p 6s '
+  Mg: '3p 3s '
+  Mg_pv: '2p 3s '
+  Mg_sv: '2p 2s 3s '
+  Mn: '3d 4p 4s '
+  Mn_pv: '3d 3p 4s '
+  Mn_sv: '3d 3p 3s 4s '
+  Mo: '4d 5p 5s '
+  Mo_pv: '4d 4p 5s '
+  Mo_sv: '4d 4p 4s 5s '
+  N: '2p 2s '
+  N_h: '2p 2s '
+  N_s: '2p 2s '
+  Na: '3p 3s '
+  Na_pv: '2p 3s '
+  Na_sv: '2p 2s 3s '
+  Nb_pv: '4d 4p 5s '
+  Nb_sv: '4d 4p 4s 5s '
+  Nd: '4f 5d 5p 5s 6s '
+  Nd_3: '5d 5p 5s 6s '
+  Ne: '2p 2s '
+  Ni: '3d 4p 4s '
+  Ni_pv: '3d 3p 4s '
+  Np: '5f 6d 6p 6s 7s '
+  Np_s: '5f 6d 6p 6s 7s '
+  O: '2p 2s '
+  O_h: '2p 2s '
+  O_s: '2p 2s '
+  Os: '5d 6p 6s '
+  Os_pv: '5d 5p 6s '
+  P: '3p 3s '
+  P_h: '3p 3s '
+  Pa: '5f 6d 6p 6s 7s '
+  Pa_s: '5f 6d 6p 7s '
+  Pb: '6p 6s '
+  Pb_d: '5d 6p 6s '
+  Pd: '4d 5p 5s '
+  Pd_pv: '4d 4p 5s '
+  Pm: '4f 5d 5p 5s 6s '
+  Pm_3: '5d 5p 5s 6s '
+  Po: '6p 6s '
+  Po_d: '5d 6p 6s '
+  Pr: '4f 5d 5p 5s 6s '
+  Pr_3: '5d 5p 5s 6s '
+  Pt: '5d 6p 6s '
+  Pt_pv: '5d 5p 6p 6s '
+  Pu: '5f 6d 6p 6s 7s '
+  Pu_s: '5f 6d 6p 6s 7s '
+  Ra_sv: '6p 6s 7s '
+  Rb_pv: '4p 5s '
+  Rb_sv: '4p 4s 5s '
+  Re: '5d 6s '
+  Re_pv: '5d 5p 6s '
+  Rh: '4d 5p 5s '
+  Rh_pv: '4d 4p 5s '
+  Rn: '6p 6s '
+  Ru: '4d 5p 5s '
+  Ru_pv: '4d 4p 5s '
+  Ru_sv: '4d 4p 4s 5s '
+  S: '3p 3s '
+  S_h: '3p 3s '
+  Sb: '5p 5s '
+  Sc: '3d 4p 4s '
+  Sc_sv: '3d 3p 3s 4s '
+  Se: '4p 4s '
+  Si: '3p 3s '
+  Sm: '4f 5d 5p 5s 6s '
+  Sm_3: '5d 5p 5s 6s '
+  Sn: '5p 5s '
+  Sn_d: '4d 5p 5s '
+  Sr_sv: '4p 4s 5s '
+  Ta: '5d 6p 6s '
+  Ta_pv: '5d 5p 6s '
+  Tb: '4f 5d 5p 5s 6s '
+  Tb_3: '5d 5p 6s '
+  Tc: '4d 5p 5s '
+  Tc_pv: '4d 4p 5s '
+  Tc_sv: '4d 4p 4s 5s '
+  Te: '5p 5s '
+  Th: '5f 6d 6p 6s 7s '
+  Th_s: '5f 6d 6p 7s '
+  Ti: '3d 4p 4s '
+  Ti_pv: '3d 3p 4s '
+  Ti_sv: '3d 3p 3s 4s '
+  Tl: '6p 6s '
+  Tl_d: '5d 6p 6s '
+  Tm: '4f 5d 5p 5s 6s '
+  Tm_3: '5d 5p 6s '
+  U: '5f 6d 6p 6s 7s '
+  U_s: '5f 6d 6p 6s 7s '
+  V: '3d 4p 4s '
+  V_pv: '3d 3p 4s '
+  V_sv: '3d 3p 3s 4s '
+  W: '5d 6p 6s '
+  W_sv: '5d 5p 5s 6s '
+  Xe: '5p 5s '
+  Y_sv: '4d 4p 4s 5s '
+  Yb: '4f 5d 5p 5s 6s '
+  Yb_2: '5d 5p 6s '
+  Yb_3: '5d 5p 6s '
+  Zn: '3d 4p 4s '
+  Zr_sv: '4d 4p 4s 5s '
diff --git a/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml b/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml
index fd16339c5ef..99fa68ba995 100644
--- a/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml
+++ b/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml
@@ -1,189 +1,189 @@
-BASIS:
-  Ac: '6d 6p 6s 7s '
-  Ag: '4d 5s '
-  Ag_pv: '4d 4p 5s '
-  Al: '3p 3s '
-  Am: '5f 6d 6p 6s 7s '
-  Ar: '3p 3s '
-  As: '4p 4s '
-  As_d: '3d 4p 4s '
-  At: '6p 6s '
-  Au: '5d 6s '
-  B: '2p 2s '
-  B_h: '2p 2s '
-  B_s: '2p 2s '
-  Ba_sv: '5p 5s 6s '
-  Be: '2s '
-  Be_sv: '1s 2s '
-  Bi: '6p 6s '
-  Bi_d: '5d 6p 6s '
-  Br: '4p 4s '
-  C: '2p 2s '
-  C_h: '2p 2s '
-  C_s: '2p 2s '
-  Ca_pv: '3p 4s '
-  Ca_sv: '3p 3s 4s '
-  Cd: '4d 5s '
-  Ce: '4f 5d 5p 5s 6s '
-  Ce_3: '5d 5p 5s 6s '
-  Ce_h: '4f 5d 5p 5s 6s '
-  Cf: '5f 6p 6s 7s '
-  Cl: '3p 3s '
-  Cl_h: '3p 3s '
-  Cm: '5f 6d 6p 6s 7s '
-  Co: '3d 4s '
-  Co_pv: '3d 3p 4s '
-  Co_sv: '3d 3p 3s 4s '
-  Cr: '3d 4s '
-  Cr_pv: '3d 3p 4s '
-  Cr_sv: '3d 3p 3s 4s '
-  Cs_sv: '5p 5s 6s '
-  Cu: '3d 4s '
-  Cu_pv: '3d 3p 4s '
-  Dy: '4f 5d 5p 5s 6s '
-  Dy_3: '5d 5p 6s '
-  Er: '4f 5d 5p 5s 6s '
-  Er_2: '5p 6s '
-  Er_3: '5d 5p 6s '
-  Eu: '4f 5p 5s 6s '
-  Eu_2: '5p 6s '
-  Eu_3: '5d 5p 6s '
-  F: '2p 2s '
-  F_h: '2p 2s '
-  F_s: '2p 2s '
-  Fe: '3d 4s '
-  Fe_pv: '3d 3p 4s '
-  Fe_sv: '3d 3p 3s 4s '
-  Fr_sv: '6p 6s 7s '
-  Ga: '4p 4s '
-  Ga_d: '3d 4p 4s '
-  Ga_h: '3d 4p 4s '
-  Gd: '4f 5d 5p 5s 6s '
-  Gd_3: '5d 5p 6s '
-  Ge: '4p 4s '
-  Ge_d: '3d 4p 4s '
-  Ge_h: '3d 4p 4s '
-  H: '1s '
-  H_h: '1s '
-  H_s: '1s '
-  He: '1s '
-  Hf: '5d 6s '
-  Hf_pv: '5d 5p 6s '
-  Hf_sv: '5d 5p 5s '
-  Hg: '5d 6s '
-  Ho: '4f 5d 5p 5s 6s '
-  Ho_3: '5d 5p 6s '
-  I: '5p 5s '
-  In: '5p 5s '
-  In_d: '4d 5p 5s '
-  Ir: '5d 6s '
-  K_pv: '3p 4s '
-  K_sv: '3p 3s 4s '
-  Kr: '4p 4s '
-  La: '5d 5p 5s 6s '
-  La_s: '5d 5p 6s '
-  Li: '2s '
-  Li_sv: '1s 2s '
-  Lu: '4f 5d 5p 5s 6s '
-  Lu_3: '5d 5p 6s '
-  Mg: '3s '
-  Mg_pv: '2p 3s '
-  Mg_sv: '2p 2s 3s '
-  Mn: '3d 4s '
-  Mn_pv: '3d 3p 4s '
-  Mn_sv: '3d 3p 3s 4s '
-  Mo: '4d 5s '
-  Mo_pv: '4d 4p 5s '
-  Mo_sv: '4d 4p 4s 5s '
-  N: '2p 2s '
-  N_h: '2p 2s '
-  N_s: '2p 2s '
-  Na: '3s '
-  Na_pv: '2p 3s '
-  Na_sv: '2p 2s 3s '
-  Nb_pv: '4d 4p 5s '
-  Nb_sv: '4d 4p 4s 5s '
-  Nd: '4f 5d 5p 5s 6s '
-  Nd_3: '5d 5p 5s 6s '
-  Ne: '2p 2s '
-  Ni: '3d 4s '
-  Ni_pv: '3d 3p 4s '
-  Np: '5f 6d 6p 6s 7s '
-  Np_s: '5f 6d 6p 6s 7s '
-  O: '2p 2s '
-  O_h: '2p 2s '
-  O_s: '2p 2s '
-  Os: '5d 6s '
-  Os_pv: '5d 5p 6s '
-  P: '3p 3s '
-  P_h: '3p 3s '
-  Pa: '5f 6d 6p 6s 7s '
-  Pa_s: '5f 6d 6p 7s '
-  Pb: '6p 6s '
-  Pb_d: '5d 6p 6s '
-  Pd: '4d 5s '
-  Pd_pv: '4d 4p 5s '
-  Pm: '4f 5d 5p 5s 6s '
-  Pm_3: '5d 5p 5s 6s '
-  Po: '6p 6s '
-  Po_d: '5d 6p 6s '
-  Pr: '4f 5d 5p 5s 6s '
-  Pr_3: '5d 5p 5s 6s '
-  Pt: '5d 6s '
-  Pt_pv: '5d 5p 6s '
-  Pu: '5f 6d 6p 6s 7s '
-  Pu_s: '5f 6d 6p 6s 7s '
-  Ra_sv: '6p 6s 7s '
-  Rb_pv: '4p 5s '
-  Rb_sv: '4p 4s 5s '
-  Re: '5d 6s '
-  Re_pv: '5d 5p 6s '
-  Rh: '4d 5s '
-  Rh_pv: '4d 4p 5s '
-  Rn: '6p 6s '
-  Ru: '4d 5s '
-  Ru_pv: '4d 4p 5s '
-  Ru_sv: '4d 4p 4s 5s '
-  S: '3p 3s '
-  S_h: '3p 3s '
-  Sb: '5p 5s '
-  Sc: '3d 4s '
-  Sc_sv: '3d 3p 3s 4s '
-  Se: '4p 4s '
-  Si: '3p 3s '
-  Sm: '4f 5d 5p 5s 6s '
-  Sm_3: '5d 5p 5s 6s '
-  Sn: '5p 5s '
-  Sn_d: '4d 5p 5s '
-  Sr_sv: '4p 4s 5s '
-  Ta: '5d 6s '
-  Ta_pv: '5d 5p 6s '
-  Tb: '4f 5d 5p 5s 6s '
-  Tb_3: '5d 5p 6s '
-  Tc: '4d 5s '
-  Tc_pv: '4d 4p 5s '
-  Tc_sv: '4d 4p 4s 5s '
-  Te: '5p 5s '
-  Th: '5f 6d 6p 6s 7s '
-  Th_s: '5f 6d 6p 7s '
-  Ti: '3d 4s '
-  Ti_pv: '3d 3p 4s '
-  Ti_sv: '3d 3p 3s 4s '
-  Tl: '6p 6s '
-  Tl_d: '5d 6p 6s '
-  Tm: '4f 5d 5p 5s 6s '
-  Tm_3: '5d 5p 6s '
-  U: '5f 6d 6p 6s 7s '
-  U_s: '5f 6d 6p 6s 7s '
-  V: '3d 4s '
-  V_pv: '3d 3p 4s '
-  V_sv: '3d 3p 3s 4s '
-  W: '5d 6s '
-  W_sv: '5d 5p 5s 6s '
-  Xe: '5p 5s '
-  Y_sv: '4d 4p 4s 5s '
-  Yb: '4f 5p 5s 6s '
-  Yb_2: '5p 6s '
-  Yb_3: '5d 5p 6s '
-  Zn: '3d 4s '
-  Zr_sv: '4d 4p 4s 5s '
+BASIS:
+  Ac: '6d 6p 6s 7s '
+  Ag: '4d 5s '
+  Ag_pv: '4d 4p 5s '
+  Al: '3p 3s '
+  Am: '5f 6d 6p 6s 7s '
+  Ar: '3p 3s '
+  As: '4p 4s '
+  As_d: '3d 4p 4s '
+  At: '6p 6s '
+  Au: '5d 6s '
+  B: '2p 2s '
+  B_h: '2p 2s '
+  B_s: '2p 2s '
+  Ba_sv: '5p 5s 6s '
+  Be: '2s '
+  Be_sv: '1s 2s '
+  Bi: '6p 6s '
+  Bi_d: '5d 6p 6s '
+  Br: '4p 4s '
+  C: '2p 2s '
+  C_h: '2p 2s '
+  C_s: '2p 2s '
+  Ca_pv: '3p 4s '
+  Ca_sv: '3p 3s 4s '
+  Cd: '4d 5s '
+  Ce: '4f 5d 5p 5s 6s '
+  Ce_3: '5d 5p 5s 6s '
+  Ce_h: '4f 5d 5p 5s 6s '
+  Cf: '5f 6p 6s 7s '
+  Cl: '3p 3s '
+  Cl_h: '3p 3s '
+  Cm: '5f 6d 6p 6s 7s '
+  Co: '3d 4s '
+  Co_pv: '3d 3p 4s '
+  Co_sv: '3d 3p 3s 4s '
+  Cr: '3d 4s '
+  Cr_pv: '3d 3p 4s '
+  Cr_sv: '3d 3p 3s 4s '
+  Cs_sv: '5p 5s 6s '
+  Cu: '3d 4s '
+  Cu_pv: '3d 3p 4s '
+  Dy: '4f 5d 5p 5s 6s '
+  Dy_3: '5d 5p 6s '
+  Er: '4f 5d 5p 5s 6s '
+  Er_2: '5p 6s '
+  Er_3: '5d 5p 6s '
+  Eu: '4f 5p 5s 6s '
+  Eu_2: '5p 6s '
+  Eu_3: '5d 5p 6s '
+  F: '2p 2s '
+  F_h: '2p 2s '
+  F_s: '2p 2s '
+  Fe: '3d 4s '
+  Fe_pv: '3d 3p 4s '
+  Fe_sv: '3d 3p 3s 4s '
+  Fr_sv: '6p 6s 7s '
+  Ga: '4p 4s '
+  Ga_d: '3d 4p 4s '
+  Ga_h: '3d 4p 4s '
+  Gd: '4f 5d 5p 5s 6s '
+  Gd_3: '5d 5p 6s '
+  Ge: '4p 4s '
+  Ge_d: '3d 4p 4s '
+  Ge_h: '3d 4p 4s '
+  H: '1s '
+  H_h: '1s '
+  H_s: '1s '
+  He: '1s '
+  Hf: '5d 6s '
+  Hf_pv: '5d 5p 6s '
+  Hf_sv: '5d 5p 5s '
+  Hg: '5d 6s '
+  Ho: '4f 5d 5p 5s 6s '
+  Ho_3: '5d 5p 6s '
+  I: '5p 5s '
+  In: '5p 5s '
+  In_d: '4d 5p 5s '
+  Ir: '5d 6s '
+  K_pv: '3p 4s '
+  K_sv: '3p 3s 4s '
+  Kr: '4p 4s '
+  La: '5d 5p 5s 6s '
+  La_s: '5d 5p 6s '
+  Li: '2s '
+  Li_sv: '1s 2s '
+  Lu: '4f 5d 5p 5s 6s '
+  Lu_3: '5d 5p 6s '
+  Mg: '3s '
+  Mg_pv: '2p 3s '
+  Mg_sv: '2p 2s 3s '
+  Mn: '3d 4s '
+  Mn_pv: '3d 3p 4s '
+  Mn_sv: '3d 3p 3s 4s '
+  Mo: '4d 5s '
+  Mo_pv: '4d 4p 5s '
+  Mo_sv: '4d 4p 4s 5s '
+  N: '2p 2s '
+  N_h: '2p 2s '
+  N_s: '2p 2s '
+  Na: '3s '
+  Na_pv: '2p 3s '
+  Na_sv: '2p 2s 3s '
+  Nb_pv: '4d 4p 5s '
+  Nb_sv: '4d 4p 4s 5s '
+  Nd: '4f 5d 5p 5s 6s '
+  Nd_3: '5d 5p 5s 6s '
+  Ne: '2p 2s '
+  Ni: '3d 4s '
+  Ni_pv: '3d 3p 4s '
+  Np: '5f 6d 6p 6s 7s '
+  Np_s: '5f 6d 6p 6s 7s '
+  O: '2p 2s '
+  O_h: '2p 2s '
+  O_s: '2p 2s '
+  Os: '5d 6s '
+  Os_pv: '5d 5p 6s '
+  P: '3p 3s '
+  P_h: '3p 3s '
+  Pa: '5f 6d 6p 6s 7s '
+  Pa_s: '5f 6d 6p 7s '
+  Pb: '6p 6s '
+  Pb_d: '5d 6p 6s '
+  Pd: '4d 5s '
+  Pd_pv: '4d 4p 5s '
+  Pm: '4f 5d 5p 5s 6s '
+  Pm_3: '5d 5p 5s 6s '
+  Po: '6p 6s '
+  Po_d: '5d 6p 6s '
+  Pr: '4f 5d 5p 5s 6s '
+  Pr_3: '5d 5p 5s 6s '
+  Pt: '5d 6s '
+  Pt_pv: '5d 5p 6s '
+  Pu: '5f 6d 6p 6s 7s '
+  Pu_s: '5f 6d 6p 6s 7s '
+  Ra_sv: '6p 6s 7s '
+  Rb_pv: '4p 5s '
+  Rb_sv: '4p 4s 5s '
+  Re: '5d 6s '
+  Re_pv: '5d 5p 6s '
+  Rh: '4d 5s '
+  Rh_pv: '4d 4p 5s '
+  Rn: '6p 6s '
+  Ru: '4d 5s '
+  Ru_pv: '4d 4p 5s '
+  Ru_sv: '4d 4p 4s 5s '
+  S: '3p 3s '
+  S_h: '3p 3s '
+  Sb: '5p 5s '
+  Sc: '3d 4s '
+  Sc_sv: '3d 3p 3s 4s '
+  Se: '4p 4s '
+  Si: '3p 3s '
+  Sm: '4f 5d 5p 5s 6s '
+  Sm_3: '5d 5p 5s 6s '
+  Sn: '5p 5s '
+  Sn_d: '4d 5p 5s '
+  Sr_sv: '4p 4s 5s '
+  Ta: '5d 6s '
+  Ta_pv: '5d 5p 6s '
+  Tb: '4f 5d 5p 5s 6s '
+  Tb_3: '5d 5p 6s '
+  Tc: '4d 5s '
+  Tc_pv: '4d 4p 5s '
+  Tc_sv: '4d 4p 4s 5s '
+  Te: '5p 5s '
+  Th: '5f 6d 6p 6s 7s '
+  Th_s: '5f 6d 6p 7s '
+  Ti: '3d 4s '
+  Ti_pv: '3d 3p 4s '
+  Ti_sv: '3d 3p 3s 4s '
+  Tl: '6p 6s '
+  Tl_d: '5d 6p 6s '
+  Tm: '4f 5d 5p 5s 6s '
+  Tm_3: '5d 5p 6s '
+  U: '5f 6d 6p 6s 7s '
+  U_s: '5f 6d 6p 6s 7s '
+  V: '3d 4s '
+  V_pv: '3d 3p 4s '
+  V_sv: '3d 3p 3s 4s '
+  W: '5d 6s '
+  W_sv: '5d 5p 5s 6s '
+  Xe: '5p 5s '
+  Y_sv: '4d 4p 4s 5s '
+  Yb: '4f 5p 5s 6s '
+  Yb_2: '5p 6s '
+  Yb_3: '5d 5p 6s '
+  Zn: '3d 4s '
+  Zr_sv: '4d 4p 4s 5s '
diff --git a/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml b/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml
index 8583c830fec..b65b59dfac5 100644
--- a/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml
+++ b/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml
@@ -1,189 +1,189 @@
-BASIS:
-  Ac: '5f 6d 6p 6s 7s '
-  Ag: '4d 5p 5s '
-  Ag_pv: '4d 4p 5p 5s '
-  Al: '3p 3s '
-  Am: '5f 6d 6p 6s 7s '
-  Ar: '3p 3s '
-  As: '4p 4s '
-  As_d: '3d 4p 4s '
-  At: '6p 6s '
-  Au: '5d 6p 6s '
-  B: '2p 2s '
-  B_h: '2p 2s '
-  B_s: '2p 2s '
-  Ba_sv: '5p 5s 6s '
-  Be: '2p 2s '
-  Be_sv: '1s 2p 2s '
-  Bi: '6p 6s '
-  Bi_d: '5d 6p 6s '
-  Br: '4p 4s '
-  C: '2p 2s '
-  C_h: '2p 2s '
-  C_s: '2p 2s '
-  Ca_pv: '3p 4s '
-  Ca_sv: '3p 3s 4s '
-  Cd: '4d 5p 5s '
-  Ce: '4f 5d 5p 5s 6s '
-  Ce_3: '5d 5p 5s 6s '
-  Ce_h: '4f 5d 5p 5s 6s '
-  Cf: '5f 6p 6s 7s '
-  Cl: '3p 3s '
-  Cl_h: '3p 3s '
-  Cm: '5f 6d 6p 6s 7s '
-  Co: '3d 4p 4s '
-  Co_pv: '3d 3p 4s '
-  Co_sv: '3d 3p 3s 4p 4s '
-  Cr: '3d 4p 4s '
-  Cr_pv: '3d 3p 4s '
-  Cr_sv: '3d 3p 3s 4s '
-  Cs_sv: '5p 5s 6s '
-  Cu: '3d 4p 4s '
-  Cu_pv: '3d 3p 4s '
-  Dy: '4f 5d 5p 5s 6s '
-  Dy_3: '5d 5p 6s '
-  Er: '4f 5d 5p 5s 6s '
-  Er_2: '5d 5p 6s '
-  Er_3: '5d 5p 6s '
-  Eu: '4f 5d 5p 5s 6s '
-  Eu_2: '5d 5p 6s '
-  Eu_3: '5d 5p 6s '
-  F: '2p 2s '
-  F_h: '2p 2s '
-  F_s: '2p 2s '
-  Fe: '3d 4p 4s '
-  Fe_pv: '3d 3p 4s '
-  Fe_sv: '3d 3p 3s 4s '
-  Fr_sv: '6p 6s 7s '
-  Ga: '4p 4s '
-  Ga_d: '3d 4p 4s '
-  Ga_h: '3d 4p 4s '
-  Gd: '4f 5d 5p 5s 6s '
-  Gd_3: '5d 5p 6s '
-  Ge: '4p 4s '
-  Ge_d: '3d 4p 4s '
-  Ge_h: '3d 4p 4s '
-  H: '1s '
-  H_h: '1s '
-  H_s: '1s '
-  He: '1s '
-  Hf: '5d 6p 6s '
-  Hf_pv: '5d 5p 6s '
-  Hf_sv: '5d 5p 5s 6s '
-  Hg: '5d 6p 6s '
-  Ho: '4f 5d 5p 5s 6s '
-  Ho_3: '5d 5p 6s '
-  I: '5p 5s '
-  In: '5p 5s '
-  In_d: '4d 5p 5s '
-  Ir: '5d 6p 6s '
-  K_pv: '3p 4s '
-  K_sv: '3p 3s 4s '
-  Kr: '4p 4s '
-  La: '4f 5d 5p 5s 6s '
-  La_s: '4f 5d 5p 6s '
-  Li: '2p 2s '
-  Li_sv: '1s 2s 2p '
-  Lu: '4f 5d 5p 5s 6s '
-  Lu_3: '5d 5p 6s '
-  Mg: '3p 3s '
-  Mg_pv: '2p 3s '
-  Mg_sv: '2p 2s 3s '
-  Mn: '3d 4p 4s '
-  Mn_pv: '3d 3p 4s '
-  Mn_sv: '3d 3p 3s 4s '
-  Mo: '4d 5p 5s '
-  Mo_pv: '4d 4p 5s '
-  Mo_sv: '4d 4p 4s 5s '
-  N: '2p 2s '
-  N_h: '2p 2s '
-  N_s: '2p 2s '
-  Na: '3p 3s '
-  Na_pv: '2p 3s '
-  Na_sv: '2p 2s 3s '
-  Nb_pv: '4d 4p 5s '
-  Nb_sv: '4d 4p 4s 5s '
-  Nd: '4f 5d 5p 5s 6s '
-  Nd_3: '5d 5p 5s 6s '
-  Ne: '2p 2s '
-  Ni: '3d 4p 4s '
-  Ni_pv: '3d 3p 4s '
-  Np: '5f 6d 6p 6s 7s '
-  Np_s: '5f 6d 6p 6s 7s '
-  O: '2p 2s '
-  O_h: '2p 2s '
-  O_s: '2p 2s '
-  Os: '5d 6p 6s '
-  Os_pv: '5d 5p 6s '
-  P: '3p 3s '
-  P_h: '3p 3s '
-  Pa: '5f 6d 6p 6s 7s '
-  Pa_s: '5f 6d 6p 7s '
-  Pb: '6p 6s '
-  Pb_d: '5d 6p 6s '
-  Pd: '4d 5p 5s '
-  Pd_pv: '4d 4p 5s '
-  Pm: '4f 5d 5p 5s 6s '
-  Pm_3: '5d 5p 5s 6s '
-  Po: '6p 6s '
-  Po_d: '5d 6p 6s '
-  Pr: '4f 5d 5p 5s 6s '
-  Pr_3: '5d 5p 5s 6s '
-  Pt: '5d 6p 6s '
-  Pt_pv: '5d 5p 6p 6s '
-  Pu: '5f 6d 6p 6s 7s '
-  Pu_s: '5f 6d 6p 6s 7s '
-  Ra_sv: '6p 6s 7s '
-  Rb_pv: '4p 5s '
-  Rb_sv: '4p 4s 5s '
-  Re: '5d 6s '
-  Re_pv: '5d 5p 6s '
-  Rh: '4d 5p 5s '
-  Rh_pv: '4d 4p 5s '
-  Rn: '6p 6s '
-  Ru: '4d 5p 5s '
-  Ru_pv: '4d 4p 5s '
-  Ru_sv: '4d 4p 4s 5s '
-  S: '3p 3s '
-  S_h: '3p 3s '
-  Sb: '5p 5s '
-  Sc: '3d 4p 4s '
-  Sc_sv: '3d 3p 3s 4s '
-  Se: '4p 4s '
-  Si: '3p 3s '
-  Sm: '4f 5d 5p 5s 6s '
-  Sm_3: '5d 5p 5s 6s '
-  Sn: '5p 5s '
-  Sn_d: '4d 5p 5s '
-  Sr_sv: '4p 4s 5s '
-  Ta: '5d 6p 6s '
-  Ta_pv: '5d 5p 6s '
-  Tb: '4f 5d 5p 5s 6s '
-  Tb_3: '5d 5p 6s '
-  Tc: '4d 5p 5s '
-  Tc_pv: '4d 4p 5s '
-  Tc_sv: '4d 4p 4s 5s '
-  Te: '5p 5s '
-  Th: '5f 6d 6p 6s 7s '
-  Th_s: '5f 6d 6p 7s '
-  Ti: '3d 4p 4s '
-  Ti_pv: '3d 3p 4s '
-  Ti_sv: '3d 3p 3s 4s '
-  Tl: '6p 6s '
-  Tl_d: '5d 6p 6s '
-  Tm: '4f 5d 5p 5s 6s '
-  Tm_3: '5d 5p 6s '
-  U: '5f 6d 6p 6s 7s '
-  U_s: '5f 6d 6p 6s 7s '
-  V: '3d 4p 4s '
-  V_pv: '3d 3p 4s '
-  V_sv: '3d 3p 3s 4s '
-  W: '5d 6p 6s '
-  W_sv: '5d 5p 5s 6s '
-  Xe: '5p 5s '
-  Y_sv: '4d 4p 4s 5s '
-  Yb: '4f 5d 5p 5s 6s '
-  Yb_2: '5d 5p 6s '
-  Yb_3: '5d 5p 6s '
-  Zn: '3d 4p 4s '
-  Zr_sv: '4d 4p 4s 5s '
+BASIS:
+  Ac: '5f 6d 6p 6s 7s '
+  Ag: '4d 5p 5s '
+  Ag_pv: '4d 4p 5p 5s '
+  Al: '3p 3s '
+  Am: '5f 6d 6p 6s 7s '
+  Ar: '3p 3s '
+  As: '4p 4s '
+  As_d: '3d 4p 4s '
+  At: '6p 6s '
+  Au: '5d 6p 6s '
+  B: '2p 2s '
+  B_h: '2p 2s '
+  B_s: '2p 2s '
+  Ba_sv: '5p 5s 6s '
+  Be: '2p 2s '
+  Be_sv: '1s 2p 2s '
+  Bi: '6p 6s '
+  Bi_d: '5d 6p 6s '
+  Br: '4p 4s '
+  C: '2p 2s '
+  C_h: '2p 2s '
+  C_s: '2p 2s '
+  Ca_pv: '3p 4s '
+  Ca_sv: '3p 3s 4s '
+  Cd: '4d 5p 5s '
+  Ce: '4f 5d 5p 5s 6s '
+  Ce_3: '5d 5p 5s 6s '
+  Ce_h: '4f 5d 5p 5s 6s '
+  Cf: '5f 6p 6s 7s '
+  Cl: '3p 3s '
+  Cl_h: '3p 3s '
+  Cm: '5f 6d 6p 6s 7s '
+  Co: '3d 4p 4s '
+  Co_pv: '3d 3p 4s '
+  Co_sv: '3d 3p 3s 4p 4s '
+  Cr: '3d 4p 4s '
+  Cr_pv: '3d 3p 4s '
+  Cr_sv: '3d 3p 3s 4s '
+  Cs_sv: '5p 5s 6s '
+  Cu: '3d 4p 4s '
+  Cu_pv: '3d 3p 4s '
+  Dy: '4f 5d 5p 5s 6s '
+  Dy_3: '5d 5p 6s '
+  Er: '4f 5d 5p 5s 6s '
+  Er_2: '5d 5p 6s '
+  Er_3: '5d 5p 6s '
+  Eu: '4f 5d 5p 5s 6s '
+  Eu_2: '5d 5p 6s '
+  Eu_3: '5d 5p 6s '
+  F: '2p 2s '
+  F_h: '2p 2s '
+  F_s: '2p 2s '
+  Fe: '3d 4p 4s '
+  Fe_pv: '3d 3p 4s '
+  Fe_sv: '3d 3p 3s 4s '
+  Fr_sv: '6p 6s 7s '
+  Ga: '4p 4s '
+  Ga_d: '3d 4p 4s '
+  Ga_h: '3d 4p 4s '
+  Gd: '4f 5d 5p 5s 6s '
+  Gd_3: '5d 5p 6s '
+  Ge: '4p 4s '
+  Ge_d: '3d 4p 4s '
+  Ge_h: '3d 4p 4s '
+  H: '1s '
+  H_h: '1s '
+  H_s: '1s '
+  He: '1s '
+  Hf: '5d 6p 6s '
+  Hf_pv: '5d 5p 6s '
+  Hf_sv: '5d 5p 5s 6s '
+  Hg: '5d 6p 6s '
+  Ho: '4f 5d 5p 5s 6s '
+  Ho_3: '5d 5p 6s '
+  I: '5p 5s '
+  In: '5p 5s '
+  In_d: '4d 5p 5s '
+  Ir: '5d 6p 6s '
+  K_pv: '3p 4s '
+  K_sv: '3p 3s 4s '
+  Kr: '4p 4s '
+  La: '4f 5d 5p 5s 6s '
+  La_s: '4f 5d 5p 6s '
+  Li: '2p 2s '
+  Li_sv: '1s 2s 2p '
+  Lu: '4f 5d 5p 5s 6s '
+  Lu_3: '5d 5p 6s '
+  Mg: '3p 3s '
+  Mg_pv: '2p 3s '
+  Mg_sv: '2p 2s 3s '
+  Mn: '3d 4p 4s '
+  Mn_pv: '3d 3p 4s '
+  Mn_sv: '3d 3p 3s 4s '
+  Mo: '4d 5p 5s '
+  Mo_pv: '4d 4p 5s '
+  Mo_sv: '4d 4p 4s 5s '
+  N: '2p 2s '
+  N_h: '2p 2s '
+  N_s: '2p 2s '
+  Na: '3p 3s '
+  Na_pv: '2p 3s '
+  Na_sv: '2p 2s 3s '
+  Nb_pv: '4d 4p 5s '
+  Nb_sv: '4d 4p 4s 5s '
+  Nd: '4f 5d 5p 5s 6s '
+  Nd_3: '5d 5p 5s 6s '
+  Ne: '2p 2s '
+  Ni: '3d 4p 4s '
+  Ni_pv: '3d 3p 4s '
+  Np: '5f 6d 6p 6s 7s '
+  Np_s: '5f 6d 6p 6s 7s '
+  O: '2p 2s '
+  O_h: '2p 2s '
+  O_s: '2p 2s '
+  Os: '5d 6p 6s '
+  Os_pv: '5d 5p 6s '
+  P: '3p 3s '
+  P_h: '3p 3s '
+  Pa: '5f 6d 6p 6s 7s '
+  Pa_s: '5f 6d 6p 7s '
+  Pb: '6p 6s '
+  Pb_d: '5d 6p 6s '
+  Pd: '4d 5p 5s '
+  Pd_pv: '4d 4p 5s '
+  Pm: '4f 5d 5p 5s 6s '
+  Pm_3: '5d 5p 5s 6s '
+  Po: '6p 6s '
+  Po_d: '5d 6p 6s '
+  Pr: '4f 5d 5p 5s 6s '
+  Pr_3: '5d 5p 5s 6s '
+  Pt: '5d 6p 6s '
+  Pt_pv: '5d 5p 6p 6s '
+  Pu: '5f 6d 6p 6s 7s '
+  Pu_s: '5f 6d 6p 6s 7s '
+  Ra_sv: '6p 6s 7s '
+  Rb_pv: '4p 5s '
+  Rb_sv: '4p 4s 5s '
+  Re: '5d 6s '
+  Re_pv: '5d 5p 6s '
+  Rh: '4d 5p 5s '
+  Rh_pv: '4d 4p 5s '
+  Rn: '6p 6s '
+  Ru: '4d 5p 5s '
+  Ru_pv: '4d 4p 5s '
+  Ru_sv: '4d 4p 4s 5s '
+  S: '3p 3s '
+  S_h: '3p 3s '
+  Sb: '5p 5s '
+  Sc: '3d 4p 4s '
+  Sc_sv: '3d 3p 3s 4s '
+  Se: '4p 4s '
+  Si: '3p 3s '
+  Sm: '4f 5d 5p 5s 6s '
+  Sm_3: '5d 5p 5s 6s '
+  Sn: '5p 5s '
+  Sn_d: '4d 5p 5s '
+  Sr_sv: '4p 4s 5s '
+  Ta: '5d 6p 6s '
+  Ta_pv: '5d 5p 6s '
+  Tb: '4f 5d 5p 5s 6s '
+  Tb_3: '5d 5p 6s '
+  Tc: '4d 5p 5s '
+  Tc_pv: '4d 4p 5s '
+  Tc_sv: '4d 4p 4s 5s '
+  Te: '5p 5s '
+  Th: '5f 6d 6p 6s 7s '
+  Th_s: '5f 6d 6p 7s '
+  Ti: '3d 4p 4s '
+  Ti_pv: '3d 3p 4s '
+  Ti_sv: '3d 3p 3s 4s '
+  Tl: '6p 6s '
+  Tl_d: '5d 6p 6s '
+  Tm: '4f 5d 5p 5s 6s '
+  Tm_3: '5d 5p 6s '
+  U: '5f 6d 6p 6s 7s '
+  U_s: '5f 6d 6p 6s 7s '
+  V: '3d 4p 4s '
+  V_pv: '3d 3p 4s '
+  V_sv: '3d 3p 3s 4s '
+  W: '5d 6p 6s '
+  W_sv: '5d 5p 5s 6s '
+  Xe: '5p 5s '
+  Y_sv: '4d 4p 4s 5s '
+  Yb: '4f 5d 5p 5s 6s '
+  Yb_2: '5d 5p 6s '
+  Yb_3: '5d 5p 6s '
+  Zn: '3d 4p 4s '
+  Zr_sv: '4d 4p 4s 5s '
diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py
index 948fb9c6454..53f2e255744 100644
--- a/src/pymatgen/io/vasp/outputs.py
+++ b/src/pymatgen/io/vasp/outputs.py
@@ -192,8 +192,9 @@ class Vasprun(MSONable):
     Attributes:
         ionic_steps (list): All ionic steps in the run as a list of {"structure": structure at end of run,
             "electronic_steps": {All electronic step data in vasprun file}, "stresses": stress matrix}.
-        tdos (Dos): Total dos calculated at the end of run.
-        idos (Dos): Integrated dos calculated at the end of run.
+        tdos (Dos): Total dos calculated at the end of run. Note that this is rounded to 4 decimal
+            places by VASP.
+        idos (Dos): Integrated dos calculated at the end of run. Rounded to 4 decimal places by VASP.
         pdos (list): List of list of PDos objects. Access as pdos[atomindex][orbitalindex].
         efermi (float): Fermi energy.
         eigenvalues (dict): Final eigenvalues as a dict of {(spin, kpoint index):[[eigenvalue, occu]]}.
@@ -273,6 +274,8 @@ def __init__(
             parse_dos (bool): Whether to parse the dos. Defaults to True. Set
                 to False to shave off significant time from the parsing if you
                 are not interested in getting those data.
+                Note that the DOS output from VASP is rounded to 4 decimal places,
+                which can give some slight inaccuracies.
             parse_eigen (bool): Whether to parse the eigenvalues. Defaults to
                 True. Set to False to shave off significant time from the
                 parsing if you are not interested in getting those data.