conquest/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input

15 lines
221 B
Plaintext

General.NumberOfSpecies 1
General.PSFormat hgh
General.KBThresh 1e-6
%block SpeciesLabels
1 Xe
%endblock
%block Xe
Atom.PseudopotentialFile Xe.hgh
Atom.ZetaForm com
Atom.dE_small_radius 0.010
Atom.Cutoffs en
%endblock