30 lines
383 B
Plaintext
30 lines
383 B
Plaintext
IO.PlotOutput T
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General.NumberOfSpecies 1
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General.PSFormat hgh
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%block SpeciesLabels
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1 Li
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%endblock
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%block Li
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Atom.PseudopotentialFile Li.hgh
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Atom.ZetaForm com
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Atom.Perturbative_Polarised F
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Atom.Cutoffs ra
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Atom.PAO_N_Shells 4
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Atom.BasisBlock LiBlock
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%endblock
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%block LiBlock
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# n, l, number of zetas
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1 0 1
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2 0 2
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2 1 1
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3 2 1
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# Radii for PAOs (bohr)
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3.0
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10.5 5.5
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10.5
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10.5
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%endblock
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