Incorrect Ru_sv potential in 5.4 PAW_PBE
Posted: Wed Apr 24, 2024 6:14 am
I am using the PAW_PBE potentials from VASP version 5.4.
I just noticed, that there seems to be something wrong with the Ru_sv potential because the potential in the PAW_PBE directory is called PAW_GGA Ru_sv
Possibly, it affects only the name and the potential itself is fine.
Here are the first lines from the potential file:
PAW_GGA Ru_sv 28Jan2005
16.0000000000000
parameters from PSCTR are:
VRHFIN =Ru: 4p5s4d
LEXCH = PE
EATOM = 2594.4689 eV, 190.6881 Ry
TITEL = PAW_GGA Ru_sv 28Jan2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.170 partial core radius
POMASS = 101.070; ZVAL = 16.000 mass and valenz
RCORE = 2.150 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 318.855; ENMIN = 239.141 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
I just noticed, that there seems to be something wrong with the Ru_sv potential because the potential in the PAW_PBE directory is called PAW_GGA Ru_sv
Possibly, it affects only the name and the potential itself is fine.
Here are the first lines from the potential file:
PAW_GGA Ru_sv 28Jan2005
16.0000000000000
parameters from PSCTR are:
VRHFIN =Ru: 4p5s4d
LEXCH = PE
EATOM = 2594.4689 eV, 190.6881 Ry
TITEL = PAW_GGA Ru_sv 28Jan2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.170 partial core radius
POMASS = 101.070; ZVAL = 16.000 mass and valenz
RCORE = 2.150 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 318.855; ENMIN = 239.141 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP