conquest/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input

15 lines
228 B
Plaintext

General.NumberOfSpecies 1
General.PSFormat hgh
%block SpeciesLabels
1 Zn
%endblock
%block Zn
Atom.PseudopotentialFile Zn.hgh
Atom.ZetaForm com
Atom.Perturbative_Polarised F
Atom.dE_small_radius 0.04
Atom.Cutoffs en
%endblock