33 lines
644 B
Plaintext
33 lines
644 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 Sr
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%endblock
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# NB It is important that the atom cutoffs are based on radii not
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# energies to fit with the specification block
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%block Sr
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Atom.PseudopotentialFile Sr.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 SrBlock
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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 SrBlock
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# n, l, number of zetas
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5 0 2
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5 1 1
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4 2 1
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# Radii for PAOs (bohr)
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10.9 7.5
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10.9
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10.9
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%endblock
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