Pseudopotentials
Description of the pseudopotentials used in the r2SCAN related calculations.
All calculations used pseudopotentials from the "PBE PAW datasets version 54" set released in September 2015; a list of the specific POTCAR symbols used for each element is provided below. Although these pseudopotentials were developed for use with the PBE functional, their use with SCAN is common practice because no SCAN-specific pseudopotentials are available for use in VASP.
Ac
Ac
Ag
Ag
Al
Al
Ar
Ar
As
As
Au
Au
B
B
Ba
Ba_sv
Be
Be_sv
Bi
Bi
Br
Br
C
C
Ca
Ca_sv
Cd
Cd
Ce
Ce
Cl
Cl
Co
Co
Cr
Cr_pv
Cs
Cs_sv
Cu
Cu_pv
Dy
Dy_3
Er
Er_3
Eu
Eu
F
F
Fe
Fe_pv
Ga
Ga_d
Gd
Gd
Ge
Ge_d
H
H
He
He
Hf
Hf_pv
Hg
Hg
Ho
Ho_3
I
I
In
In_d
Ir
Ir
K
K_sv
Kr
Kr
La
La
Li
Li_sv
Lu
Lu
Mg
Mg_pv
Mn
Mn_pv
Mo
Mo_pv
N
N
Na
Na_pv
Nb
Nb_pv
Nd
Nd_3
Ne
Ne
Ni
Ni_pv
Np
Np
O
O
Os
Os_pv
P
P
Pa
Pa
Pb
Pb_d
Pd
Pd
Pm
Pm_3
Pr
Pr_3
Pt
Pt
Pu
Pu
Rb
Rb_sv
Re
Re_pv
Rh
Rh_pv
Ru
Ru_pv
S
S
Sb
Sb
Sc
Sc_sv
Se
Se
Si
Si
Sm
Sm_3
Sn
Sn_d
Sr
Sr_sv
Ta
Ta_pv
Tb
Tb_3
Tc
Tc_pv
Te
Te
Th
Th
Ti
Ti_pv
Tl
Tl_d
Tm
Tm_3
U
U
V
V_pv
W
W_sv
Xe
Xe
Y
Y_sv
Yb
Yb_3
Zn
Zn
Zr
Zr_sv
References
[1] R. Kingsbury, A. S. Gupta, C. J. Bartel, J. M. Munro, S. Dwaraknath, M. Horton, and K. A. Persson Phys. Rev. Materials 6, 013801 (2022)
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