|
General.NumberOfSpecies 1
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|
# If you want the 5d shell to be semi-core, uncomment the line below
|
|
# General.SemicoreEnergy -0.35
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|
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%block SpeciesLabels
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1 Hg
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|
%endblock
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%block Hg
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Atom.PseudopotentialFile Hg.in
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|
Atom.VKBFile Hg.pot
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Atom.BasisSize medium
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|
%endblock
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