# # This was generated by OpenMX Viewer System.CurrrentDirectory ./ System.Name final-state2 level.of.stdout 1 level.of.fileout 0 #DATA.PATH /home/sl119982/openmx3.9/DFT_DATA19/ Species.Number 8 H H6.0-s2p1 H_PBE19 C C7.0_1s-s4p3d2 C_PBE19_1s C1 C7.0_1s_CH-s4p3d2 C_PBE19_1s O O7.0_1s-s4p3d2 O_PBE19_1s O1 O7.0_1s_CH-s4p3d2 O_PBE19_1s N N7.0_1s-s4p3d2 N_PBE19_1s N1 N7.0_1s_CH-s4p3d2 N_PBE19_1s Ti Ti7.0-s3p2d1 Ti_PBE19 Atoms.Number 623 Atoms.SpeciesAndCoordinates.Unit FRAC Atoms.UnitVectors.Unit Ang scf.XcType GGA-PBE scf.SpinPolarization on scf.ElectronicTemperature 1000.0 scf.energycutoff 400.0 scf.maxIter 350 scf.EigenvalueSolver band scf.Kgrid 1 1 1 scf.Mixing.Type rmm-diisk scf.Init.Mixing.Weight 0.03 scf.Min.Mixing.Weight 0.005 scf.Max.Mixing.Weight 0.20 scf.Mixing.History 45 scf.Mixing.StartPulay 70 scf.criterion 2.0e-4 scf.dftD on version.dftD 3 MD.Type nomd scf.system.charge 0.0 scf.restart off scf.coulomb.cutoff off scf.core.hole on #scf.system.charge 1.0 #scf.restart on #scf.restart.filename initial-state #scf.coulomb.cutoff on #scf.core.hole on #