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POTCAR
5432 lines (5426 loc) · 473 KB
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POTCAR
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PAW_PBE Fe 06Sep2000
8.00000000000000000
parameters from PSCTR are:
VRHFIN =Fe: d7 s1
LEXCH = PE
EATOM = 594.4687 eV, 43.6922 Ry
TITEL = PAW_PBE Fe 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 55.847; ZVAL = 8.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.460; RWIGS = 1.302 wigner-seitz radius (au A)
ENMAX = 267.883; ENMIN = 200.912 eV
RCLOC = 1.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 511.368
DEXC = -.022
RMAX = 2.817 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.442 radius for radial grids
QCUT = -4.437; QGAM = 8.874 optimization parameters
Description
l E TYP RCUT TYP RCUT
2 .000 23 2.300
2 .000 23 2.300
0 .000 23 2.300
0 .000 23 2.300
1 -.200 23 2.300
1 .000 23 2.300
3 .000 7 .000
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
97.7 96.4 95.6 94.1 93.3 91.6 89.9 88.9
87.0 85.0 84.0 81.9 79.7 77.4 75.1 72.7
70.3 67.9 65.4 61.7 59.2 56.6 52.9 50.4
47.9 44.3 40.8 38.4 35.1 31.9 28.8 25.9
23.2 20.6 18.2 16.0 13.3 11.5 9.41 8.01
6.38 5.01 3.88 2.94 2.20 1.60 1.15 .727
.490 .288 .162 .101 .573E-01 .367E-01 .282E-01 .268E-01
.268E-01 .258E-01 .231E-01 .190E-01 .144E-01 .102E-01 .691E-02 .438E-02
.323E-02 .271E-02 .262E-02 .260E-02 .239E-02 .203E-02 .152E-02 .106E-02
.729E-03 .564E-03 .513E-03 .508E-03 .481E-03 .409E-03 .300E-03 .215E-03
.160E-03 .144E-03 .142E-03 .131E-03 .105E-03 .764E-04 .571E-04 .504E-04
.494E-04 .447E-04 .342E-04 .254E-04 .210E-04 .204E-04 .186E-04 .144E-04
.107E-04 .960E-05 .924E-05 .776E-05
END of PSCTR-controll parameters
local part
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gradient corrections used for XC
5
core charge-density (partial)
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Real Space Part
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Non local Part
1 2 1.49073566428804694
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Reciprocal Space Part
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Real Space Part
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Reciprocal Space Part
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Real Space Part
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PAW radial sets
335 1.01033374906442153
(5E20.12)
augmentation charges (non sperical)
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uccopancies in atom
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grid
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