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21 lines
227 B
INI
21 lines
227 B
INI
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[General]
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EFERMI = -0.6
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[Group 1]
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SHELLS = 1 2
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EMIN = -7.6
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EMAX = 2.7
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[Shell 1]
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# Ni shell
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IONS = 5 6 7 8
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LSHELL = 2
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RTRANSFORM =
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0.0 0.0 0.0 0.0 1.0
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0.0 0.0 1.0 0.0 0.0
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[Shell 2]
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# Oxygen shell
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IONS = 9..20
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LSHELL = 1
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