1# 2# File Name 3# 4 5System.CurrrentDirectory ./ # default=./ 6System.Name mn12 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 4 15<Definition.of.Atomic.Species 16 Mn Mn8.0-s3p3d2 Mn_CA13 17 O O5.0-s2p2d1 O_CA13 18 C C5.0-s2p2d1 C_CA13 19 H H5.0-s2p2d1 H_CA13 20Definition.of.Atomic.Species> 21 22# 23# Atoms 24# 25 26Atoms.Number 148 27Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 28<Atoms.SpeciesAndCoordinates # Unit=Ang 291 Mn 7.222023 -0.311742 2.145602 5.0 10.0 302 Mn 8.971242 -1.437477 4.048398 5.0 10.0 313 Mn 8.347758 1.437477 4.048398 5.0 10.0 324 Mn 10.096977 0.311742 2.145602 5.0 10.0 335 Mn 4.497744 -0.801870 2.143124 10.0 5.0 346 Mn 9.461370 -4.161756 4.050876 10.0 5.0 357 Mn 7.857630 4.161756 4.050876 10.0 5.0 368 Mn 12.821256 0.801870 2.143124 10.0 5.0 379 Mn 6.212325 -3.385864 3.355909 10.0 5.0 3810 Mn 12.045364 -2.447175 2.838091 10.0 5.0 3911 Mn 5.273635 2.447175 2.838091 10.0 5.0 4012 Mn 11.106675 3.385864 3.355909 10.0 5.0 4113 O 7.467953 -0.263249 4.029816 3.1 2.9 4214 O 8.922749 -1.191547 2.164184 3.1 2.9 4315 O 8.396251 1.191547 2.164184 3.1 2.9 4416 O 9.851047 0.263249 4.029816 3.1 2.9 4517 O 6.092824 -1.808104 2.316556 2.9 3.1 4618 O 10.467604 -2.566676 3.877444 2.9 3.1 4719 O 6.851396 2.566676 3.877444 2.9 3.1 4820 O 11.226176 1.808104 2.316556 2.9 3.1 4921 O 5.654654 0.671977 2.274437 3.1 2.9 5022 O 7.987523 -3.004846 3.919563 3.1 2.9 5123 O 9.331477 3.004846 3.919563 3.1 2.9 5224 O 11.664346 -0.671977 2.274437 3.1 2.9 5325 O 7.182189 -0.374090 0.235372 2.9 3.1 5426 O 9.033590 -1.477311 5.958628 2.9 3.1 5527 O 8.285410 1.477311 5.958628 2.9 3.1 5628 O 10.136811 0.374090 0.235372 2.9 3.1 5729 O 4.972285 -0.794942 -0.054507 3.1 2.9 5830 O 9.454442 -3.687215 6.248507 3.1 2.9 5931 O 7.864558 3.687215 6.248507 3.1 2.9 6032 O 12.346715 0.794942 -0.054507 3.1 2.9 6133 O 4.087284 -0.904052 4.288726 2.9 3.1 6234 O 9.563552 -4.572216 1.905274 2.9 3.1 6335 O 7.755448 4.572216 1.905274 2.9 3.1 6436 O 13.231716 0.904052 4.288726 2.9 3.1 6537 O 5.365426 -2.516451 5.110050 3.1 2.9 6638 O 11.175951 -3.294074 1.083950 3.1 2.9 6739 O 6.143049 3.294074 1.083950 3.1 2.9 6840 O 11.953574 2.516451 5.110050 3.1 2.9 6941 O 2.923447 0.277104 1.874304 2.9 3.1 7042 O 8.382396 -5.736053 4.319696 2.9 3.1 7143 O 8.936604 5.736053 4.319696 2.9 3.1 7244 O 14.395553 -0.277104 1.874304 2.9 3.1 7345 O 6.253891 -5.079663 4.376680 3.1 2.9 7446 O 13.739163 -2.405609 1.817320 3.1 2.9 7547 O 3.579837 2.405609 1.817320 3.1 2.9 7648 O 11.065109 5.079663 4.376680 3.1 2.9 7749 O 3.346031 -2.322478 1.802454 2.9 3.1 7850 O 10.981978 -5.313469 4.391546 2.9 3.1 7951 O 6.337022 5.313469 4.391546 2.9 3.1 8052 O 13.972969 2.322478 1.802454 2.9 3.1 8153 O 4.367852 -3.988566 2.829419 3.1 2.9 8254 O 12.648066 -4.291648 3.364581 3.1 2.9 8355 O 4.670934 4.291648 3.364581 3.1 2.9 8456 O 12.951148 3.988566 2.829419 3.1 2.9 8557 O 6.821954 -4.565288 1.629022 2.9 3.1 8658 O 13.224788 -1.837546 4.564978 2.9 3.1 8759 O 4.094212 1.837546 4.564978 2.9 3.1 8860 O 10.497046 4.565288 1.629022 2.9 3.1 8961 C 6.146513 -0.635607 -0.491804 2.0 2.0 9062 C 9.295107 -2.512987 6.685804 2.0 2.0 9163 C 8.023893 2.512987 6.685804 2.0 2.0 9264 C 11.172487 0.635607 -0.491804 2.0 2.0 9365 C 6.420153 -0.779355 -1.958543 2.0 2.0 9466 C 9.438855 -2.239347 8.152543 2.0 2.0 9567 C 7.880145 2.239347 8.152543 2.0 2.0 9668 C 10.898847 0.779355 -1.958543 2.0 2.0 9769 C 4.677862 -1.498093 5.217826 2.0 2.0 9870 C 10.157593 -3.981638 0.976174 2.0 2.0 9971 C 7.161406 3.981638 0.976174 2.0 2.0 10072 C 12.641138 1.498093 5.217826 2.0 2.0 10173 C 4.605122 -0.956009 6.623864 2.0 2.0 10274 C 9.615509 -4.054378 -0.429864 2.0 2.0 10375 C 7.703491 4.054378 -0.429864 2.0 2.0 10476 C 12.713878 0.956009 6.623864 2.0 2.0 10577 C 2.732938 1.537927 1.681052 2.0 2.0 10678 C 7.121573 -5.926562 4.512948 2.0 2.0 10779 C 10.197427 5.926562 4.512948 2.0 2.0 10880 C 14.586062 -1.537927 1.681052 2.0 2.0 10981 C 1.383788 1.882575 1.207830 2.0 2.0 11082 C 6.776925 -7.275712 4.986170 2.0 2.0 11183 C 10.542075 7.275712 4.986170 2.0 2.0 11284 C 15.935212 -1.882575 1.207830 2.0 2.0 11385 C 3.434358 -3.517489 2.212497 2.0 2.0 11486 C 12.176989 -5.225142 3.981503 2.0 2.0 11587 C 5.142011 5.225142 3.981503 2.0 2.0 11688 C 13.884642 3.517489 2.212497 2.0 2.0 11789 C 2.270521 -4.416345 1.843334 2.0 2.0 11890 C 13.075845 -6.388979 4.350666 2.0 2.0 11991 C 4.243155 6.388979 4.350666 2.0 2.0 12092 C 15.048479 4.416345 1.843334 2.0 2.0 12193 H 7.568403 -4.156560 1.238800 0.5 0.5 12294 H 12.816060 -1.091097 4.955200 0.5 0.5 12395 H 4.502940 1.091097 4.955200 0.5 0.5 12496 H 9.750597 4.156560 1.238800 0.5 0.5 12597 H 6.286797 -4.329750 0.929100 0.5 0.5 12698 H 12.989250 -2.372703 5.264900 0.5 0.5 12799 H 4.329750 2.372703 5.264900 0.5 0.5 128100 H 11.032203 4.329750 0.929100 0.5 0.5 129101 H 5.784546 -0.588846 -2.601480 0.5 0.5 130102 H 9.248346 -2.874954 8.795480 0.5 0.5 131103 H 8.070654 2.874954 8.795480 0.5 0.5 132104 H 11.534454 0.588846 -2.601480 0.5 0.5 133105 H 7.204704 -1.610667 -2.167900 0.5 0.5 134106 H 10.270167 -1.454796 8.361900 0.5 0.5 135107 H 7.048833 1.454796 8.361900 0.5 0.5 136108 H 10.114296 1.610667 -2.167900 0.5 0.5 137109 H 6.823686 0.138552 -2.279392 0.5 0.5 138110 H 8.520948 -1.835814 8.473392 0.5 0.5 139111 H 8.798052 1.835814 8.473392 0.5 0.5 140112 H 10.495314 -0.138552 -2.279392 0.5 0.5 141113 H 3.931413 -0.259785 6.565640 0.5 0.5 142114 H 8.919285 -4.728087 -0.371640 0.5 0.5 143115 H 8.399715 4.728087 -0.371640 0.5 0.5 144116 H 13.387587 0.259785 6.565640 0.5 0.5 145117 H 5.195700 -0.346380 6.194000 0.5 0.5 146118 H 9.005880 -3.463800 0.000000 0.5 0.5 147119 H 8.313120 3.463800 0.000000 0.5 0.5 148120 H 12.123300 0.346380 6.194000 0.5 0.5 149121 H 4.606854 -1.558710 7.284144 0.5 0.5 150122 H 10.218210 -4.052646 -1.090144 0.5 0.5 151123 H 7.100790 4.052646 -1.090144 0.5 0.5 152124 H 12.712146 1.558710 7.284144 0.5 0.5 153125 H 0.865950 2.597850 1.598052 0.5 0.5 154126 H 6.061650 -7.793550 4.595948 0.5 0.5 155127 H 11.257350 7.793550 4.595948 0.5 0.5 156128 H 16.453050 -2.597850 1.598052 0.5 0.5 157129 H 1.143054 2.199513 0.247760 0.5 0.5 158130 H 6.459987 -7.516446 5.946240 0.5 0.5 159131 H 10.859013 7.516446 5.946240 0.5 0.5 160132 H 16.175946 -2.199513 0.247760 0.5 0.5 161133 H 0.571527 1.212330 1.362680 0.5 0.5 162134 H 7.447170 -8.087973 4.831320 0.5 0.5 163135 H 9.871830 8.087973 4.831320 0.5 0.5 164136 H 16.747473 -1.212330 1.362680 0.5 0.5 165137 H 2.649807 -5.351571 1.313128 0.5 0.5 166138 H 14.011071 -6.009693 4.880872 0.5 0.5 167139 H 3.307929 6.009693 4.880872 0.5 0.5 168140 H 14.669193 5.351571 1.313128 0.5 0.5 169141 H 1.524072 -3.827499 2.130736 0.5 0.5 170142 H 12.486999 -7.135428 4.063264 0.5 0.5 171143 H 4.832001 7.135428 4.063264 0.5 0.5 172144 H 15.794928 3.827499 2.130736 0.5 0.5 173145 H 1.974366 -4.987872 2.415660 0.5 0.5 174146 H 13.647372 -6.685134 3.778340 0.5 0.5 175147 H 3.671628 6.685134 3.778340 0.5 0.5 176148 H 15.344634 4.987872 2.415660 0.5 0.5 177Atoms.SpeciesAndCoordinates> 178Atoms.UnitVectors.Unit Ang # Ang|AU 179<Atoms.UnitVectors # unit=Ang. 180 20.0 0.0 0.0 181 0.0 20.0 0.0 182 0.0 0.0 15.0 183Atoms.UnitVectors> 184 185# 186# SCF or Electronic System 187# 188 189scf.XcType LSDA-CA # LDA|LSDA 190scf.SpinPolarization On # On|Off 191scf.ElectronicTemperature 500.0 # default=300 (K) 192scf.energycutoff 130.0 # default=150 (Ry) 193scf.maxIter 100 # default=40 194scf.EigenvalueSolver Cluster # Recursion|Cluster|Band 195scf.Kgrid 1 1 1 # means 4x4x4 196scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay 197scf.Init.Mixing.Weight 0.01 # default=0.30 198scf.Min.Mixing.Weight 0.01 # default=0.001 199scf.Max.Mixing.Weight 0.30 # default=0.40 200scf.Mixing.History 7 # default=5 201scf.Mixing.StartPulay 20 # default=6 202scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 203 204# 205# MD or Geometry Optimization 206# 207 208MD.Type nomd # Nomd|Constant_Energy_MD|Opt 209MD.maxIter 1 # default=1 210MD.TimeStep 1.0 # default=0.5 (fs) 211MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 212