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Atom PP code: NLCC options added (#507)
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Original file line number | Diff line number | Diff line change |
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@@ -0,0 +1,65 @@ | ||
&GLOBAL | ||
PROGRAM_NAME ATOM | ||
&END GLOBAL | ||
&ATOM | ||
ELEMENT Li | ||
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||
RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION | ||
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||
ELECTRON_CONFIGURATION [He] 2s1 | ||
CORE [He] | ||
MAX_ANGULAR_MOMENTUM 2 | ||
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&METHOD | ||
METHOD_TYPE KOHN-SHAM | ||
RELATIVISTIC DKH(3) | ||
&XC | ||
&XC_FUNCTIONAL PBE | ||
&END XC_FUNCTIONAL | ||
&END XC | ||
&END METHOD | ||
&OPTIMIZATION | ||
EPS_SCF 1.e-8 | ||
&END | ||
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||
&AE_BASIS | ||
BASIS_TYPE GEOMETRICAL_GTO | ||
&END AE_BASIS | ||
&PP_BASIS | ||
BASIS_TYPE GEOMETRICAL_GTO | ||
&END PP_BASIS | ||
&POTENTIAL | ||
PSEUDO_TYPE GTH | ||
>H_POTENTIAL | ||
1 0 0 0 | ||
0.62945358642262 2 -1.59552429936639 0.40867157960381 | ||
NLCC 1 | ||
0.62741295302047 1 22.95670274799660 | ||
2 | ||
0.70551855332551 1 2.20970642447945 | ||
1.12054973659941 1 0.08625487394423 | ||
&END | ||
CONFINEMENT_TYPE BARRIER | ||
CONFINEMENT 200. 4.0 12.0 | ||
&END POTENTIAL | ||
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||
&POWELL | ||
ACCURACY 1.e-14 | ||
STEP_SIZE 0.1 | ||
MAX_INIT 1 | ||
MAX_FUN 20 | ||
STEP_SIZE_SCALING 0.90 | ||
WEIGHT_PSIR0 0.0 | ||
TARGET_POT_SEMICORE [eV] 0.0300 | ||
TARGET_POT_VALENCE [eV] 0.0030 | ||
TARGET_POT_VIRTUAL [eV] 0.0300 | ||
WEIGHT_POT_NODE 10.0 | ||
WEIGHT_POT_SEMICORE 2.0 | ||
WEIGHT_POT_VALENCE 5.0 | ||
WEIGHT_POT_VIRTUAL 1.0 | ||
SEMICORE_LEVEL [eV] 15.0 | ||
PREOPT_NLCC T | ||
NOOPT_NLCC T | ||
&END | ||
&END ATOM | ||
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