|
General.NumberOfSpecies 1
|
|
General.PSFormat hgh
|
|
General.SCFMixing 0.25
|
|
General.SolverStep 0.02
|
|
General.KBThresh 1e-7
|
|
|
|
%block SpeciesLabels
|
|
1 Y
|
|
%endblock
|
|
|
|
%block Y
|
|
Atom.PseudopotentialFile Y.hgh
|
|
Atom.ZetaForm com
|
|
Atom.dE_small_radius 0.010
|
|
Atom.Cutoffs en
|
|
%endblock
|