# # Rutile TiO2 including 1050 atoms # System.CurrrentDirectory ./ # default=./ System.Name R-TiO2-1050 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (1-3) # # Definition of Atomic Species # Species.Number 2 # # Atoms # Atoms.Number 1050 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization off # On|Off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 180.0 # default=150 (Ry) scf.ProExpn.VNA on # default=on scf.maxIter 300 # default=40 scf.EigenvalueSolver cluster # Recursion|Cluster|Band scf.Kgrid 1 1 1 # means 4x4x4 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 30 # default=5 scf.Mixing.StartPulay 15 # default=6 scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) # # MD or Geometry Optimization # MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.maxIter 1 # default=1 MD.TimeStep 0.5 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)