|
General.NumberOfSpecies 1
|
|
General.PSFormat hgh
|
|
General.KBThresh 1e-6
|
|
|
|
%block SpeciesLabels
|
|
1 Po
|
|
%endblock
|
|
|
|
%block Po
|
|
Atom.PseudopotentialFile Po.hgh
|
|
Atom.ZetaForm com
|
|
Atom.dE_small_radius 0.002
|
|
Atom.dE_large_radius_semicore_hgh 1e-5
|
|
Atom.Cutoffs en
|
|
%endblock
|