40 lines
897 B
Plaintext
40 lines
897 B
Plaintext
# The basis set created by this file should be fairly reliable,
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# and we recommend using it, or adapting it to make larger basis
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# sets by changing the number of zeta functions and their radii
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# in the BasisBlock below. At present it is a DZP size basis
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# (though there are two types of polarisation orbital, l=1 and l=2)
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General.NumberOfSpecies 1
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# The 3p shell is really semi-core, so adjust the cutoff
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General.SemicoreEnergy -0.69
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%block SpeciesLabels
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1 K
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%endblock
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%block K
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Atom.PseudopotentialFile K.in
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Atom.VKBFile K.pot
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Atom.Perturbative_Polarised F
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Atom.PAO_N_Shells 5
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Atom.BasisBlock KBlock
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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 KBlock
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# n, l, number of zetas
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3 0 1
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3 1 1
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4 0 2
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4 1 1
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3 2 1
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# Radii for PAOs (bohr)
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4.0
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4.7
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11.5 6.0
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11.5
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11.5
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%endblock
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