System.CurrrentDirectory ./ # default=./ System.Name Febcc54-FS3 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (1-3) Species.Number 2 Atoms.Number 54 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU scf.restart off scf.coulomb.cutoff off scf.system.charge 0.0 # default=0.0 scf.core.hole on scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization nc # On|Off scf.SpinOrbit.Coupling on # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 500.0 # default=150 (Ry) scf.maxIter 500 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.Kgrid 3 3 3 # means n1 x n2 x n3 scf.Mixing.Type rmm-diish # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.001 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.100 # default=0.40 scf.Mixing.History 30 # default=5 scf.Mixing.StartPulay 15 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) MD.Type nomd #