18 lines
381 B
Plaintext
18 lines
381 B
Plaintext
General.NumberOfSpecies 1
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General.PSFormat hgh
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General.KBThresh 1e-6
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%block SpeciesLabels
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1 Zn
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%endblock
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# We have made the equal energy shift cutoff radius approach
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# the default here, as the equal radius approach leaves the
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# d orbitals almost entirely identical
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%block Zn
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Atom.PseudopotentialFile Zn.hgh
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Atom.ZetaForm com
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Atom.dE_small_radius 0.006
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Atom.Cutoffs en
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%endblock
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