1# 2# File Name 3# 4 5System.CurrrentDirectory ./ # default=./ 6System.Name C60_DC 7level.of.stdout 1 # default=1 (1-3) 8level.of.fileout 0 # default=1 (0-2) 9 10# 11# Definition of Atomic Species 12# 13 14Species.Number 1 15<Definition.of.Atomic.Species 16 C C5.0-s1p1 C_CA13 17Definition.of.Atomic.Species> 18 19# 20# Atoms 21# 22 23Atoms.Number 60 24Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 25<Atoms.SpeciesAndCoordinates # Unit=Ang. 26 1 C -3.45975 0.71223 -4.17587 2.0 2.0 27 2 C -4.63970 1.44078 -3.72814 2.0 2.0 28 3 C -4.17340 2.64914 -3.01671 2.0 2.0 29 4 C -2.71712 2.63783 -3.01734 2.0 2.0 30 5 C -2.26803 1.42282 -3.72893 2.0 2.0 31 6 C -4.21253 -2.58327 -3.01960 2.0 2.0 32 7 C -4.65882 -1.36899 -3.73089 2.0 2.0 33 8 C -3.46907 -0.66197 -4.17801 2.0 2.0 34 9 C -2.29023 -1.38629 -3.72899 2.0 2.0 35 10 C -2.75245 -2.59292 -3.01741 2.0 2.0 36 11 C -6.94116 0.05339 -1.38546 2.0 2.0 37 12 C -6.48842 1.23310 -2.10383 2.0 2.0 38 13 C -5.78134 0.77169 -3.31304 2.0 2.0 39 14 C -5.78870 -0.68434 -3.31378 2.0 2.0 40 15 C -6.50467 -1.13456 -2.10443 2.0 2.0 41 16 C -4.85294 3.07180 0.48806 2.0 2.0 42 17 C -4.12468 3.50538 -0.69960 2.0 2.0 43 18 C -4.84847 3.06734 -1.88104 2.0 2.0 44 19 C -6.06212 2.36282 -1.42738 2.0 2.0 45 20 C -6.06394 2.36210 0.02794 2.0 2.0 46 21 C -0.82864 2.32416 0.02798 2.0 2.0 47 22 C -0.83107 2.32488 -1.42866 2.0 2.0 48 23 C -2.03410 3.04854 -1.88170 2.0 2.0 49 24 C -2.75176 3.49844 -0.70094 2.0 2.0 50 25 C -2.03560 3.04360 0.48409 2.0 2.0 51 26 C -0.43997 -1.17957 -2.10599 2.0 2.0 52 27 C -1.14911 -0.72002 -3.31402 2.0 2.0 53 28 C -1.13718 0.73625 -3.31311 2.0 2.0 54 29 C -0.42382 1.18630 -2.10273 2.0 2.0 55 30 C 0.01172 0.00003 -1.38503 2.0 2.0 56 31 C -4.21230 -2.58581 1.61962 2.0 2.0 57 32 C -4.66235 -1.36996 2.33164 2.0 2.0 58 33 C -3.46988 -0.65903 2.77906 2.0 2.0 59 34 C -2.28854 -1.38763 2.33141 2.0 2.0 60 35 C -2.75599 -2.59765 1.61875 2.0 2.0 61 36 C -6.10043 -2.27391 -1.42633 2.0 2.0 62 37 C -6.09703 -2.27271 0.03017 2.0 2.0 63 38 C -4.89414 -2.99686 0.48325 2.0 2.0 64 39 C -4.17545 -3.44594 -0.69664 2.0 2.0 65 40 C -4.89031 -2.99150 -1.88111 2.0 2.0 66 41 C -6.48881 1.23117 0.70849 2.0 2.0 67 42 C -5.77982 0.77236 1.91597 2.0 2.0 68 43 C -5.79282 -0.68318 1.91497 2.0 2.0 69 44 C -6.50569 -1.13451 0.70414 2.0 2.0 70 45 C -6.94021 0.05143 -0.01338 2.0 2.0 71 46 C -2.71422 2.63243 1.62175 2.0 2.0 72 47 C -2.26878 1.42029 2.33348 2.0 2.0 73 48 C -3.45947 0.71557 2.78090 2.0 2.0 74 49 C -4.63834 1.43816 2.33078 2.0 2.0 75 50 C -4.17691 2.64697 1.62294 2.0 2.0 76 51 C 0.01344 -0.00165 -0.01301 2.0 2.0 77 52 C -0.43904 -1.18095 0.70482 2.0 2.0 78 53 C -1.14655 -0.71871 1.91526 2.0 2.0 79 54 C -1.13888 0.73667 1.91591 2.0 2.0 80 55 C -0.42313 1.18579 0.70697 2.0 2.0 81 56 C -2.07685 -3.01759 -1.88359 2.0 2.0 82 57 C -2.80281 -3.45482 -0.69865 2.0 2.0 83 58 C -2.08055 -3.01574 0.48274 2.0 2.0 84 59 C -0.86620 -2.31124 0.02824 2.0 2.0 85 60 C -0.86415 -2.31095 -1.42670 2.0 2.0 86Atoms.SpeciesAndCoordinates> 87Atoms.UnitVectors.Unit Ang # Ang|AU 88<Atoms.UnitVectors # unit=Ang. 89 12.0 0.0 0.0 90 0.0 12.0 0.0 91 0.0 0.0 12.0 92Atoms.UnitVectors> 93 94# 95# SCF or Electronic System 96# 97 98scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE 99scf.SpinPolarization Off # On|Off|NC 100scf.ElectronicTemperature 300.0 # default=300 (K) 101scf.energycutoff 120.0 # default=150 (Ry) 102scf.maxIter 40 # default=40 103scf.EigenvalueSolver dc # DC|GDC|Cluster|Band 104scf.Kgrid 1 1 1 # means 4x4x4 105scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 106scf.Init.Mixing.Weight 0.30 # default=0.30 107scf.Min.Mixing.Weight 0.001 # default=0.001 108scf.Max.Mixing.Weight 0.400 # default=0.40 109scf.Mixing.History 7 # default=5 110scf.Mixing.StartPulay 5 # default=6 111scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 112scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx 113 114# 115# SCF Order-N 116# 117 118orderN.HoppingRanges 7.0 # default=5.0 (Ang) 119orderN.NumHoppings 2 # default=2 120 121# 122# MD or Geometry Optimization 123# 124 125MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH 126MD.maxIter 1 # default=1 127MD.TimeStep 1.0 # default=0.5 (fs) 128MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 129