32 lines
554 B
Plaintext
32 lines
554 B
Plaintext
General.NumberOfSpecies 1
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General.PSFormat hgh
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General.SolverStep 0.1
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General.SCFMixing 0.05
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%block SpeciesLabels
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1 Ba
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%endblock
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%block Ba
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Atom.PseudopotentialFile Ba.hgh
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Atom.ZetaForm com
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Atom.Perturbative_Polarised F
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Atom.PAO_N_Shells 3
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Atom.BasisBlock BaBlock
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Atom.Cutoffs ra
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%endblock
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# Specify the number of PAOs for each n,l pair and then their radii
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# The radii below are based on default CONQUEST energies for the
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# valence shells
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%block BaBlock
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# n, l, number of zetas
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6 0 2
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6 1 1
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5 2 1
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# Radii for PAOs (bohr)
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12.0 7.6
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12.0
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12.0
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%endblock
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