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.

Element	POTCAR symbol
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)