1# 2# File Name 3# 4 5System.Name mono-ben 6 7System.CurrrentDirectory ./ # default=./ 8level.of.stdout 1 # default=1 (1-3) 9level.of.fileout 0 # default=1 (0-2) 10 11# 12# Definition of Atomic Species 13# 14 15Species.Number 2 16<Definition.of.Atomic.Species 17 H H7.0-s2p1 H_PBE13 18 C C7.0-s2p2d1 C_PBE13 19Definition.of.Atomic.Species> 20 21 22Atoms.Number 12 23 24<Atoms.SpeciesAndCoordinates 25 1 C -0.00447966536340 -0.00799760313204 0.00000000000000 2.0 2.0 26 2 C 1.39560349482582 -0.00797988708194 -0.00000000000000 2.0 2.0 27 3 C 2.09543582191083 1.20471707240882 -0.00000000000000 2.0 2.0 28 4 C 1.39557965344199 2.41739759058739 0.00000000000000 2.0 2.0 29 5 C -0.00450350007073 2.41737987415783 -0.00000000000000 2.0 2.0 30 6 C -0.70433581588599 1.20468293093498 0.00000000000000 2.0 2.0 31 7 H -0.55200751799388 -0.95584832265920 0.00000000000000 0.5 0.5 32 8 H 1.94314409474898 -0.95582121872934 -0.00000000000000 0.5 0.5 33 9 H 3.19002137710123 1.20471573090583 0.00000000000000 0.5 0.5 34 10 H 1.94310752320098 3.36524833056068 0.00000000000000 0.5 0.5 35 11 H -0.55204409984649 3.36522121566022 -0.00000000000000 0.5 0.5 36 12 H -1.79892139191085 1.20468426990733 0.00000000000000 0.5 0.5 37Atoms.SpeciesAndCoordinates> 38 39Atoms.UnitVectors.Unit AU 40<Atoms.UnitVectors 41 26.000000000000000 0.000000000000000 0.000000000000000 42 0.000000000000000 26.000000000000000 0.000000000000000 43 0.000000000000000 0.000000000000000 24.000000000000000 44Atoms.UnitVectors> 45 46 47# 48# SCF or Electronic System 49# 50 51scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 52scf.SpinPolarization off # On|Off|NC 53scf.ElectronicTemperature 200.0 # default=300 (K) 54scf.energycutoff 300.0 # default=150 (Ry) 55scf.maxIter 100 # default=40 56scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band 57scf.Kgrid 1 1 1 # means n1 x n2 x n3 58scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 59scf.Init.Mixing.Weight 0.10 # default=0.30 60scf.Min.Mixing.Weight 0.001 # default=0.001 61scf.Max.Mixing.Weight 0.200 # default=0.40 62scf.Mixing.History 25 # default=5 63scf.Mixing.StartPulay 6 # default=6 64scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) 65 66# 67# MD or Geometry Optimization 68# 69 70MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 71MD.Opt.DIIS.History 7 # default=7 72MD.Opt.StartDIIS 5 # default=5 73MD.maxIter 200 # default=1 74MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 75 76# 77# vdW 78# 79 80scf.dftD on 81version.dftD 3 82DFTD3.damp zero 83DFTD.IntDirection 0 0 0 84