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. These POTCARs are selected in the [MPScanRelaxSet](https://github.com/materialsproject/pymatgen/blob/bd29947130c497af7e25888bed7016bf898bed2c/src/pymatgen/io/vasp/MPSCANRelaxSet.yaml#L31) in pymatgen.
Ac
PAW_PBE Ac 06Sep2000
Ag
PAW_PBE Ag 02Apr2005
Al
PAW_PBE Al 04Jan2001
Am
PAW_PBE Am 08May2007
Ar
PAW_PBE Ar 07Sep2000
As
PAW_PBE As 22Sep2009
At
PAW_PBE At 21May2007
Au
PAW_PBE Au 04Oct2007
B
PAW_PBE B 06Sep2000
Ba
PAW_PBE Ba_sv 06Sep2000
Be
PAW_PBE Be_sv 06Sep2000
Bi
PAW_PBE Bi 08Apr2002
Br
PAW_PBE Br 06Sep2000
C
PAW_PBE C 08Apr2002
Ca
PAW_PBE Ca_sv 06Sep2000
Cd
PAW_PBE Cd 06Sep2000
Ce
PAW_PBE Ce 23Dec2003
Cf
PAW_PBE Cf 17Oct2013
Cl
PAW_PBE Cl 06Sep2000
Cm
PAW_PBE Cm 17Jan2011
Co
PAW_PBE Co 02Aug2007
Cr
PAW_PBE Cr_pv 02Aug2007
Cs
PAW_PBE Cs_sv 08Apr2002
Cu
PAW_PBE Cu_pv 06Sep2000
Dy
PAW_PBE Dy_3 06Sep2000
Er
PAW_PBE Er_3 06Sep2000
Eu
PAW_PBE Eu 23Dec2003
F
PAW_PBE F 08Apr2002
Fe
PAW_PBE Fe_pv 02Aug2007
Fr
PAW_PBE Fr_sv 29May2007
Ga
PAW_PBE Ga_d 06Jul2010
Gd
PAW_PBE Gd 23Dec2003
Ge
PAW_PBE Ge_d 03Jul2007
H
PAW_PBE H 15Jun2001
He
PAW_PBE He 05Jan2001
Hf
PAW_PBE Hf_pv 06Sep2000
Hg
PAW_PBE Hg 06Sep2000
Ho
PAW_PBE Ho_3 06Sep2000
I
PAW_PBE I 08Apr2002
In
PAW_PBE In_d 06Sep2000
Ir
PAW_PBE Ir 06Sep2000
K
PAW_PBE K_sv 06Sep2000
Kr
PAW_PBE Kr 07Sep2000
La
PAW_PBE La 06Sep2000
Li
PAW_PBE Li_sv 10Sep2004
Lu
PAW_PBE Lu_3 06Sep2000
Mg
PAW_PBE Mg_pv 13Apr2007
Mn
PAW_PBE Mn_pv 02Aug2007
Mo
PAW_PBE Mo_pv 04Feb2005
N
PAW_PBE N 08Apr2002
Na
PAW_PBE Na_pv 19Sep2006
Nb
PAW_PBE Nb_pv 08Apr2002
Nd
PAW_PBE Nd_3 06Sep2000
Ne
PAW_PBE Ne 05Jan2001
Ni
PAW_PBE Ni_pv 06Sep2000
Np
PAW_PBE Np 06Sep2000
O
PAW_PBE O 08Apr2002
Os
PAW_PBE Os_pv 20Jan2003
P
PAW_PBE P 06Sep2000
Pa
PAW_PBE Pa 07Sep2000
Pb
PAW_PBE Pb_d 06Sep2000
Pd
PAW_PBE Pd 04Jan2005
Pm
PAW_PBE Pm_3 07Sep2000
Po
PAW_PBE Po_d 25May2007
Pr
PAW_PBE Pr_3 07Sep2000
Pt
PAW_PBE Pt 04Feb2005
Pu
PAW_PBE Pu 06Sep2000
Ra
PAW_PBE Ra_sv 29May2007
Rb
PAW_PBE Rb_sv 06Sep2000
Re
PAW_PBE Re_pv 06Sep2000
Rh
PAW_PBE Rh_pv 25Jan2005
Rn
PAW_PBE Rn 28Aug2006
Ru
PAW_PBE Ru_pv 28Jan2005
S
PAW_PBE S 06Sep2000
Sb
PAW_PBE Sb 06Sep2000
Sc
PAW_PBE Sc_sv 07Sep2000
Se
PAW_PBE Se 06Sep2000
Si
PAW_PBE Si 05Jan2001
Sm
PAW_PBE Sm_3 07Sep2000
Sn
PAW_PBE Sn_d 06Sep2000
Sr
PAW_PBE Sr_sv 07Sep2000
Ta
PAW_PBE Ta_pv 07Sep2000
Tb
PAW_PBE Tb_3 06Sep2000
Tc
PAW_PBE Tc_pv 04Feb2005
Te
PAW_PBE Te 08Apr2002
Th
PAW_PBE Th 07Sep2000
Ti
PAW_PBE Ti_pv 07Sep2000
Tl
PAW_PBE Tl_d 06Sep2000
Tm
PAW_PBE Tm_3 20Jan2003
U
PAW_PBE U 06Sep2000
V
PAW_PBE V_pv 07Sep2000
W
PAW_PBE W_sv 04Sep2015
Xe
PAW_PBE Xe 07Sep2000
Y
PAW_PBE Y_sv 25May2007
Yb
PAW_PBE Yb_3 08Jul2013
Zn
PAW_PBE Zn 06Sep2000
Zr
PAW_PBE Zr_sv 04Jan2005
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)
Last updated
Was this helpful?