Sha256: e41424094f8d16583468ababe43757a50eeb62025c83bd0fb4a35df16143ec12
Contents?: true
Size: 1.86 KB
Versions: 17
Compression:
Stored size: 1.86 KB
Contents
PAW_GGA Li_sv 23Jan2001 3.00000000000000000 parameters from PSCTR are: VRHFIN =Li: 1s2s2p LEXCH = 91 EATOM = 203.0979 eV, 14.9273 Ry TITEL = PAW_GGA Li_sv 23Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 7.010; ZVAL = 3.000 mass and valenz RCORE = 2.050 outmost cutoff radius RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A) ENMAX = 271.798; ENMIN = 203.849 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 428.394 RMAX = 2.797 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.094 radius for radial grids RDEPT = 1.550 core radius for aug-charge QCUT = -4.470; QGAM = 8.939 optimization parameters End of Dataset PAW_GGA N 31May2000 5.00000000000000000 parameters from PSCTR are: VRHFIN =N: s2p3 LEXCH = 91 EATOM = 265.0126 eV, 19.4779 Ry TITEL = PAW_GGA N 31May2000 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 14.001; ZVAL = 5.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 555.011 DEXC = .000 RMAX = 2.247 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.514 core radius for depl-charge QCUT = -5.562; QGAM = 11.124 optimization parameters End of Dataset
Version data entries
17 entries across 17 versions & 1 rubygems