# # This was generated by OpenMX Viewer System.CurrrentDirectory ./ System.Name ZnS-3-CH level.of.stdout 1 level.of.fileout 1 Species.Number 3 Atoms.Number 216 Atoms.SpeciesAndCoordinates.Unit Ang Atoms.UnitVectors.Unit Ang scf.restart on scf.restart.filename ZnS-3 scf.coulomb.cutoff on scf.core.hole on scf.system.charge 1.0 # default=0.0 scf.XcType GGA-PBE scf.SpinPolarization nc # On|Off|NC scf.SpinOrbit.Coupling on # On|Off, default=off scf.ElectronicTemperature 300.0 scf.energycutoff 800.0 scf.maxIter 200 scf.EigenvalueSolver band scf.Kgrid 1 1 1 scf.Mixing.Type rmm-diish scf.Init.Mixing.Weight 0.001 scf.Min.Mixing.Weight 0.001 scf.Max.Mixing.Weight 0.20 scf.Mixing.History 25 scf.Mixing.StartPulay 15 scf.criterion 1.0e-7 scf.ProExpn.VNA on scf.BufferL.VNA 9 scf.RadialF.VNA 17 MD.Type nomd MD.maxIter 1 MD.TimeStep 1.0 MD.Opt.criterion 0.0003