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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" | ||
} | ||
} | ||
} |
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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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