conquest/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input

15 lines
221 B
Plaintext

General.NumberOfSpecies 1
General.PSFormat hgh
General.KBThresh 1e-7
%block SpeciesLabels
1 Ti
%endblock
%block Ti
Atom.PseudopotentialFile Ti.hgh
Atom.ZetaForm com
Atom.dE_small_radius 0.005
Atom.Cutoffs en
%endblock