|
General.NumberOfSpecies 1
|
|
General.PSFormat hgh
|
|
General.SolverStep 0.05
|
|
General.SCFMixing 0.2
|
|
General.KBThresh 1e-6
|
|
|
|
%block SpeciesLabels
|
|
1 Hg
|
|
%endblock
|
|
|
|
%block Hg
|
|
Atom.PseudopotentialFile Hg.hgh
|
|
Atom.ZetaForm com
|
|
Atom.dE_small_radius 0.009
|
|
Atom.Cutoffs en
|
|
%endblock
|