|
General.NumberOfSpecies 1
|
|
General.PSFormat hgh
|
|
General.SolverStep 0.2
|
|
General.SCFMixing 0.2
|
|
|
|
%block SpeciesLabels
|
|
1 Fe
|
|
%endblock
|
|
|
|
%block Fe
|
|
Atom.PseudopotentialFile Fe.hgh
|
|
Atom.ZetaForm com
|
|
Atom.dE_small_radius 0.04
|
|
Atom.Perturbative_Polarised F
|
|
Atom.Cutoffs en
|
|
%endblock
|