System.CurrrentDirectory ./ System.Name VB2-3x3x3-FS1 level.of.stdout 1 level.of.fileout 1 Species.Number 3 Atoms.Number 81 Atoms.SpeciesAndCoordinates.Unit Ang Atoms.UnitVectors.Unit Ang scf.restart off scf.coulomb.cutoff off scf.core.hole on scf.system.charge 0.0 scf.XcType GGA-PBE scf.SpinPolarization on scf.ElectronicTemperature 300.0 scf.energycutoff 400.0 scf.maxIter 100 scf.EigenvalueSolver band scf.Kgrid 4 4 4 scf.Mixing.Type rmm-diish scf.Init.Mixing.Weight 0.05 scf.Min.Mixing.Weight 0.01 scf.Max.Mixing.Weight 0.30 scf.Mixing.History 25 scf.Mixing.StartPulay 15 scf.criterion 1.0e-6 MD.Type nomd MD.maxIter 1 MD.TimeStep 1.0 MD.Opt.criterion 0.0003