conquest/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input

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202 B
Plaintext

General.NumberOfSpecies 1
General.PSFormat hgh
%block SpeciesLabels
1 Sc
%endblock
%block Sc
Atom.PseudopotentialFile Sc.hgh
Atom.ZetaForm com
Atom.Perturbative_Polarised F
Atom.Cutoffs en
%endblock