30 lines
1.2 KiB
Plaintext
30 lines
1.2 KiB
Plaintext
# The standard PseudoDojo pseudopotentials for Mg only include l=0 and l=1
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# in the non-local part, in contrast to most other Group I and II elements.
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# For those elements (K, Ca and beyond) we provide an accurate PAO basis
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# which includes both l=1 and l=2 polarisation orbitals, but we cannot do
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# that here, so we default to l=1 (though see below for more details).
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General.NumberOfSpecies 1
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%block SpeciesLabels
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1 Mg
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%endblock
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%block Mg
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Atom.PseudopotentialFile Mg.in
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Atom.VKBFile Mg.pot
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Atom.BasisSize medium
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# Polarisation orbitals are potentially problematic for Groups I and II.
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# The highest energy valence orbital is l=0 so the polarisation orbital
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# using the standard perturbative approach would be l=1, but that would
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# mean a basis set with only l=0 and l=1. It is also possible to polarise
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# perturbatively from the highest energy l=1 orbital to give a polarisation
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# orbital with l=2 using the lines below, but this will be perturbing a
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# semi-core state and will give a basis where the only l=1 orbitals are
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# semi-core states. This may not be reliable: we recommend careful testing
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# should you choose this route.
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#
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#Atom.PolarisedN 2
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#Atom.PolarisedL 1
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%endblock
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