System.CurrrentDirectory ./ System.Name LaB6-2x2x2-IS level.of.stdout 1 level.of.fileout 1 Species.Number 3 Atoms.Number 56 Atoms.SpeciesAndCoordinates.Unit Ang Atoms.UnitVectors.Unit Ang scf.XcType GGA-PBE scf.SpinPolarization on scf.ElectronicTemperature 300.0 scf.energycutoff 400.0 scf.maxIter 300 scf.EigenvalueSolver band scf.Kgrid 4 4 4 scf.Mixing.Type rmm-diish scf.Init.Mixing.Weight 0.01 scf.Min.Mixing.Weight 0.01 scf.Max.Mixing.Weight 0.10 scf.Mixing.History 35 scf.Mixing.StartPulay 15 scf.criterion 1.0e-6 MD.Type nomd MD.maxIter 1 MD.TimeStep 1.0 MD.Opt.criterion 0.0003