# System.CurrrentDirectory ./ System.Name BeF2_288-CH level.of.stdout 1 level.of.fileout 1 Species.Number 3 Atoms.Number 288 Atoms.SpeciesAndCoordinates.Unit Ang Atoms.UnitVectors.Unit Ang scf.restart on scf.restart.filename BeF2_288 scf.coulomb.cutoff on scf.system.charge 1.0 # default=0.0 scf.core.hole on scf.XcType GGA-PBE scf.SpinPolarization on scf.ElectronicTemperature 1500.0 scf.energycutoff 300.0 scf.maxIter 100 scf.EigenvalueSolver band scf.Kgrid 1 1 1 scf.Mixing.Type rmm-diisk 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-7 MD.Type nomd MD.maxIter 1 MD.TimeStep 1.0 MD.Opt.criterion 0.0003