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Generate Eu-sp-high
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gmatteo committed Feb 24, 2022
1 parent afa98fe commit b198c69
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50 changes: 50 additions & 0 deletions pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.djrepo
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{
"basename": "Eu-sp-high.psp8",
"ecuts": [
60.0,
62.0,
64.0,
66.0,
68.0,
70.0,
72.0,
74.0,
76.0,
78.0,
80.0,
88.0,
90.0
],
"md5": "0d3804297138cae90c18078384dc66b3",
"ppgen_hints": {
"high": {
"ecut": 70.0,
"pawecutdg": 70.0
},
"low": {
"ecut": 65.0,
"pawecutdg": 65.0
},
"normal": {
"ecut": 68.0,
"pawecutdg": 68.0
}
},
"pseudo_type": "NC",
"symbol": "Eu",
"version": "1.0",
"xc": {
"@class": "XcFunc",
"@module": "pymatgen.core.xcfunc",
"c": {
"@class": "LibxcFunc",
"@module": "pymatgen.core.libxcfunc",
"name": "GGA_C_PBE"
},
"x": {
"@class": "LibxcFunc",
"@module": "pymatgen.core.libxcfunc",
"name": "GGA_X_PBE"
}
}
}
38 changes: 38 additions & 0 deletions pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.in
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# atsym z nc nv iexc psfile
Eu 63 9 5 4 both
# n l f
1 0 2.0
2 0 2.0
2 1 6.0
3 0 2.0
3 1 6.0
3 2 10.0
4 0 2.0
4 1 6.0
4 2 10.0
5 0 2.0
5 1 6.0
5 2 1.0
6 0 2.0
4 3 6.0
# lmax
3
# l rc ep ncon nbas qcut
0 1.8 0.0 4 8 6.3
1 1.5 0.0 4 8 7.6
2 1.65 0.0 4 9 7.3
3 1.5 0.0 4 8 12.0
# lloc lpopt rc5 dvloc0
4 5 1.5 2
# l nproj debl
0 2 1.0
1 2 4.0
2 2 4.0
3 2 3.0
# icmod fcfact rcfact
1 0.25 0.0
# epsh1 epsh2 depsh
-12.0 12.0 0.02
# rlmax drl
6.0 0.01
0
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