1# 2# Graphene including 1024 carbon atoms 3# 4 5System.CurrrentDirectory ./ # default=./ 6System.Name GRA1024 7level.of.stdout 1 # default=1 (1-3) 8level.of.fileout 0 # default=1 (1-3) 9 10# 11# Definition of Atomic Species 12# 13 14Species.Number 1 15<Definition.of.Atomic.Species 16 C C7.0-s2p2d1 C_PBE13 17Definition.of.Atomic.Species> 18 19# 20# Atoms 21# 22 23Atoms.Number 1024 24Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 25<Atoms.SpeciesAndCoordinates # Unit=Ang. 26 1 C 0.000000000000 0.000000000000 0.000000000000 2.0 2.0 27 2 C 2.840000000000 0.000000000000 0.000000000000 2.0 2.0 28 3 C 0.710000000000 1.229756000000 0.000000000000 2.0 2.0 29 4 C 2.130000000000 1.229756000000 0.000000000000 2.0 2.0 30 5 C 0.000000000000 2.459512146748 0.000000000000 2.0 2.0 31 6 C 2.840000000000 2.459512146748 0.000000000000 2.0 2.0 32 7 C 0.710000000000 3.689268146748 0.000000000000 2.0 2.0 33 8 C 2.130000000000 3.689268146748 0.000000000000 2.0 2.0 34 9 C 0.000000000000 4.919024293496 0.000000000000 2.0 2.0 35 10 C 2.840000000000 4.919024293496 0.000000000000 2.0 2.0 36 11 C 0.710000000000 6.148780293496 0.000000000000 2.0 2.0 37 12 C 2.130000000000 6.148780293496 0.000000000000 2.0 2.0 38 13 C 0.000000000000 7.378536440243 0.000000000000 2.0 2.0 39 14 C 2.840000000000 7.378536440243 0.000000000000 2.0 2.0 40 15 C 0.710000000000 8.608292440243 0.000000000000 2.0 2.0 41 16 C 2.130000000000 8.608292440243 0.000000000000 2.0 2.0 42 17 C 0.000000000000 9.838048586991 0.000000000000 2.0 2.0 43 18 C 2.840000000000 9.838048586991 0.000000000000 2.0 2.0 44 19 C 0.710000000000 11.067804586991 0.000000000000 2.0 2.0 45 20 C 2.130000000000 11.067804586991 0.000000000000 2.0 2.0 46 21 C 0.000000000000 12.297560733739 0.000000000000 2.0 2.0 47 22 C 2.840000000000 12.297560733739 0.000000000000 2.0 2.0 48 23 C 0.710000000000 13.527316733739 0.000000000000 2.0 2.0 49 24 C 2.130000000000 13.527316733739 0.000000000000 2.0 2.0 50 25 C 0.000000000000 14.757072880487 0.000000000000 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67 42 C 2.840000000000 24.595121467478 0.000000000000 2.0 2.0 68 43 C 0.710000000000 25.824877467478 0.000000000000 2.0 2.0 69 44 C 2.130000000000 25.824877467478 0.000000000000 2.0 2.0 70 45 C 0.000000000000 27.054633614226 0.000000000000 2.0 2.0 71 46 C 2.840000000000 27.054633614226 0.000000000000 2.0 2.0 72 47 C 0.710000000000 28.284389614226 0.000000000000 2.0 2.0 73 48 C 2.130000000000 28.284389614226 0.000000000000 2.0 2.0 74 49 C 0.000000000000 29.514145760974 0.000000000000 2.0 2.0 75 50 C 2.840000000000 29.514145760974 0.000000000000 2.0 2.0 76 51 C 0.710000000000 30.743901760974 0.000000000000 2.0 2.0 77 52 C 2.130000000000 30.743901760974 0.000000000000 2.0 2.0 78 53 C 0.000000000000 31.973657907722 0.000000000000 2.0 2.0 79 54 C 2.840000000000 31.973657907722 0.000000000000 2.0 2.0 80 55 C 0.710000000000 33.203413907722 0.000000000000 2.0 2.0 81 56 C 2.130000000000 33.203413907722 0.000000000000 2.0 2.0 82 57 C 0.000000000000 34.433170054469 0.000000000000 2.0 2.0 83 58 C 2.840000000000 34.433170054469 0.000000000000 2.0 2.0 84 59 C 0.710000000000 35.662926054469 0.000000000000 2.0 2.0 85 60 C 2.130000000000 35.662926054469 0.000000000000 2.0 2.0 86 61 C 0.000000000000 36.892682201217 0.000000000000 2.0 2.0 87 62 C 2.840000000000 36.892682201217 0.000000000000 2.0 2.0 88 63 C 0.710000000000 38.122438201217 0.000000000000 2.0 2.0 89 64 C 2.130000000000 38.122438201217 0.000000000000 2.0 2.0 90 65 C 4.260000000000 0.000000000000 0.000000000000 2.0 2.0 91 66 C 7.100000000000 0.000000000000 0.000000000000 2.0 2.0 92 67 C 4.970000000000 1.229756000000 0.000000000000 2.0 2.0 93 68 C 6.390000000000 1.229756000000 0.000000000000 2.0 2.0 94 69 C 4.260000000000 2.459512146748 0.000000000000 2.0 2.0 95 70 C 7.100000000000 2.459512146748 0.000000000000 2.0 2.0 96 71 C 4.970000000000 3.689268146748 0.000000000000 2.0 2.0 97 72 C 6.390000000000 3.689268146748 0.000000000000 2.0 2.0 98 73 C 4.260000000000 4.919024293496 0.000000000000 2.0 2.0 99 74 C 7.100000000000 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30.743901760974 0.000000000000 2.0 2.0 1038 1013 C 63.900000000000 31.973657907722 0.000000000000 2.0 2.0 1039 1014 C 66.740000000000 31.973657907722 0.000000000000 2.0 2.0 1040 1015 C 64.610000000000 33.203413907722 0.000000000000 2.0 2.0 1041 1016 C 66.030000000000 33.203413907722 0.000000000000 2.0 2.0 1042 1017 C 63.900000000000 34.433170054469 0.000000000000 2.0 2.0 1043 1018 C 66.740000000000 34.433170054469 0.000000000000 2.0 2.0 1044 1019 C 64.610000000000 35.662926054469 0.000000000000 2.0 2.0 1045 1020 C 66.030000000000 35.662926054469 0.000000000000 2.0 2.0 1046 1021 C 63.900000000000 36.892682201217 0.000000000000 2.0 2.0 1047 1022 C 66.740000000000 36.892682201217 0.000000000000 2.0 2.0 1048 1023 C 64.610000000000 38.122438201217 0.000000000000 2.0 2.0 1049 1024 C 66.030000000000 38.122438201217 0.000000000000 2.0 2.0 1050Atoms.SpeciesAndCoordinates> 1051Atoms.UnitVectors.Unit Ang # Ang|AU 1052<Atoms.UnitVectors # unit=Ang. 105368.160000000000 0.000000000000 0.000000000000 1054 0.000000000000 39.352194347965 0.000000000000 1055 0.000000000000 0.000000000000 10.000000000000 1056Atoms.UnitVectors> 1057 1058# 1059# SCF or Electronic System 1060# 1061 1062scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW 1063scf.SpinPolarization off # On|Off 1064scf.ElectronicTemperature 300.0 # default=300 (K) 1065scf.energycutoff 180.0 # default=150 (Ry) 1066scf.ProExpn.VNA off # default=on 1067scf.maxIter 300 # default=40 1068scf.EigenvalueSolver cluster # Recursion|Cluster|Band 1069scf.Kgrid 1 1 1 # means 4x4x4 1070scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay 1071scf.Init.Mixing.Weight 0.010 # default=0.30 1072scf.Min.Mixing.Weight 0.001 # default=0.001 1073scf.Max.Mixing.Weight 0.200 # default=0.40 1074scf.Mixing.History 30 # default=5 1075scf.Mixing.StartPulay 15 # default=6 1076scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) 1077 1078# 1079# MD or Geometry Optimization 1080# 1081 1082MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 1083MD.maxIter 1 # default=1 1084MD.TimeStep 0.5 # default=0.5 (fs) 1085MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 1086