conquest/pseudo-and-pao/PBEsol/Ne/Conquest_ion_input

14 lines
239 B
Plaintext

General.NumberOfSpecies 1
# We want the 2s to be valence, so adjust the cutoff
General.SemicoreEnergy -1.4
%block SpeciesLabels
1 Ne
%endblock
%block Ne
Atom.PseudopotentialFile Ne.in
Atom.VKBFile Ne.pot
Atom.BasisSize medium
%endblock