1# 2# SCF calculation of a bulk NiO by the LDA+U and the band method 3# 4 5# 6# File Name 7# 8 9System.CurrrentDirectory ./ # default=./ 10System.Name Ni63-O64 11level.of.stdout 1 # default=1 (1-3) 12level.of.fileout 0 # default=1 (0-2) 13 14# 15# Definition of Atomic Species 16# 17 18Species.Number 2 19<Definition.of.Atomic.Species 20 Ni Ni6.0S-s2p2d1 Ni_CA13S 21 O O5.0-s2p1 O_CA13 22Definition.of.Atomic.Species> 23 24# 25# Atoms 26# 27 28Atoms.Number 127 29Atoms.SpeciesAndCoordinates.Unit AU # Ang|AU 30<Atoms.SpeciesAndCoordinates # Unit=AU 311 Ni 3.94955 3.94955 0.000 7.0 9.0 on 322 Ni 7.89910 7.89910 0.000 9.0 7.0 on 333 Ni 11.84865 11.84865 0.000 7.0 9.0 on 344 Ni 3.94955 0.000 3.94955 7.0 9.0 on 355 Ni 7.89910 3.94955 3.94955 9.0 7.0 on 366 Ni 11.84865 7.89910 3.94955 7.0 9.0 on 377 Ni 15.79820 11.84865 3.94955 9.0 7.0 on 388 Ni 7.89910 0.000 7.89910 9.0 7.0 on 399 Ni 11.84865 3.94955 7.89910 7.0 9.0 on 4010 Ni 15.79820 7.89910 7.89910 9.0 7.0 on 4111 Ni 19.74775 11.84865 7.89910 7.0 9.0 on 4212 Ni 11.84865 0.000 11.84865 7.0 9.0 on 4313 Ni 15.79820 3.94955 11.84865 9.0 7.0 on 4414 Ni 19.74775 7.89910 11.84865 7.0 9.0 on 4515 Ni 23.69730 11.84865 11.84865 9.0 7.0 on 4616 Ni 0.000 3.94955 3.94955 7.0 9.0 on 4717 Ni 3.94955 7.89910 3.94955 9.0 7.0 on 4818 Ni 7.89910 11.84865 3.94955 7.0 9.0 on 4919 Ni 11.84865 15.79820 3.94955 9.0 7.0 on 5020 Ni 3.94955 3.94955 7.89910 9.0 7.0 on 5121 Ni 7.89910 7.89910 7.89910 7.0 9.0 on 5222 Ni 11.84865 11.84865 7.89910 9.0 7.0 on 5323 Ni 15.79820 15.79820 7.89910 7.0 9.0 on 5424 Ni 7.89910 3.94955 11.84865 7.0 9.0 on 5525 Ni 11.84865 7.89910 11.84865 9.0 7.0 on 5626 Ni 15.79820 11.84865 11.84865 7.0 9.0 on 5727 Ni 19.74775 15.79820 11.84865 9.0 7.0 on 5828 Ni 11.84865 3.94955 15.79820 9.0 7.0 on 5929 Ni 15.79820 7.89910 15.79820 7.0 9.0 on 6030 Ni 19.74775 11.84865 15.79820 9.0 7.0 on 6131 Ni 23.69730 15.79820 15.79820 7.0 9.0 on 6232 Ni 0.000 7.89910 7.89910 9.0 7.0 on 6333 Ni 3.94955 11.84865 7.89910 7.0 9.0 on 6434 Ni 7.89910 15.79820 7.89910 9.0 7.0 on 6535 Ni 11.84865 19.74775 7.89910 7.0 9.0 on 6636 Ni 3.94955 7.89910 11.84865 7.0 9.0 on 6737 Ni 7.89910 11.84865 11.84865 9.0 7.0 on 6838 Ni 11.84865 15.79820 11.84865 7.0 9.0 on 6939 Ni 15.79820 19.74775 11.84865 9.0 7.0 on 7040 Ni 7.89910 7.89910 15.79820 9.0 7.0 on 7141 Ni 11.84865 11.84865 15.79820 7.0 9.0 on 7242 Ni 15.79820 15.79820 15.79820 9.0 7.0 on 7343 Ni 19.74775 19.74775 15.79820 7.0 9.0 on 7444 Ni 11.84865 7.89910 19.74775 7.0 9.0 on 7545 Ni 15.79820 11.84865 19.74775 9.0 7.0 on 7646 Ni 19.74775 15.79820 19.74775 7.0 9.0 on 7747 Ni 23.69730 19.74775 19.74775 9.0 7.0 on 7848 Ni 0.000 11.84865 11.84865 7.0 9.0 on 7949 Ni 3.94955 15.79820 11.84865 9.0 7.0 on 8050 Ni 7.89910 19.74775 11.84865 7.0 9.0 on 8151 Ni 11.84865 23.69730 11.84865 9.0 7.0 on 8252 Ni 3.94955 11.84865 15.79820 9.0 7.0 on 8353 Ni 7.89910 15.79820 15.79820 7.0 9.0 on 8454 Ni 11.84865 19.74775 15.79820 9.0 7.0 on 8555 Ni 15.79820 23.69730 15.79820 7.0 9.0 on 8656 Ni 7.89910 11.84865 19.74775 7.0 9.0 on 8757 Ni 11.84865 15.79820 19.74775 9.0 7.0 on 8858 Ni 15.79820 19.74775 19.74775 7.0 9.0 on 8959 Ni 19.74775 23.69730 19.74775 9.0 7.0 on 9060 Ni 11.84865 11.84865 23.69730 9.0 7.0 on 9161 Ni 15.79820 15.79820 23.69730 7.0 9.0 on 9262 Ni 19.74775 19.74775 23.69730 9.0 7.0 on 9363 Ni 23.69730 23.69730 23.69730 7.0 9.0 on 9464 O 3.94955 3.94955 3.94955 3.0 3.0 on 9565 O 7.89910 7.89910 3.94955 3.0 3.0 on 9666 O 11.84865 11.84865 3.94955 3.0 3.0 on 9767 O 15.79820 15.79820 3.94955 3.0 3.0 on 9868 O 7.89910 3.94955 7.89910 3.0 3.0 on 9969 O 11.84865 7.89910 7.89910 3.0 3.0 on 10070 O 15.79820 11.84865 7.89910 3.0 3.0 on 10171 O 19.74775 15.79820 7.89910 3.0 3.0 on 10272 O 11.84865 3.94955 11.84865 3.0 3.0 on 10373 O 15.79820 7.89910 11.84865 3.0 3.0 on 10474 O 19.74775 11.84865 11.84865 3.0 3.0 on 10575 O 23.69730 15.79820 11.84865 3.0 3.0 on 10676 O 15.79820 3.94955 15.79820 3.0 3.0 on 10777 O 19.74775 7.89910 15.79820 3.0 3.0 on 10878 O 23.69730 11.84865 15.79820 3.0 3.0 on 10979 O 27.64685 15.79820 15.79820 3.0 3.0 on 11080 O 3.94955 7.89910 7.89910 3.0 3.0 on 11181 O 7.89910 11.84865 7.89910 3.0 3.0 on 11282 O 11.84865 15.79820 7.89910 3.0 3.0 on 11383 O 15.79820 19.74775 7.89910 3.0 3.0 on 11484 O 7.89910 7.89910 11.84865 3.0 3.0 on 11585 O 11.84865 11.84865 11.84865 3.0 3.0 on 11686 O 15.79820 15.79820 11.84865 3.0 3.0 on 11787 O 19.74775 19.74775 11.84865 3.0 3.0 on 11888 O 11.84865 7.89910 15.79820 3.0 3.0 on 11989 O 15.79820 11.84865 15.79820 3.0 3.0 on 12090 O 19.74775 15.79820 15.79820 3.0 3.0 on 12191 O 23.69730 19.74775 15.79820 3.0 3.0 on 12292 O 15.79820 7.89910 19.74775 3.0 3.0 on 12393 O 19.74775 11.84865 19.74775 3.0 3.0 on 12494 O 23.69730 15.79820 19.74775 3.0 3.0 on 12595 O 27.64685 19.74775 19.74775 3.0 3.0 on 12696 O 3.94955 11.84865 11.84865 3.0 3.0 on 12797 O 7.89910 15.79820 11.84865 3.0 3.0 on 12898 O 11.84865 19.74775 11.84865 3.0 3.0 on 12999 O 15.79820 23.69730 11.84865 3.0 3.0 on 130100 O 7.89910 11.84865 15.79820 3.0 3.0 on 131101 O 11.84865 15.79820 15.79820 3.0 3.0 on 132102 O 15.79820 19.74775 15.79820 3.0 3.0 on 133103 O 19.74775 23.69730 15.79820 3.0 3.0 on 134104 O 11.84865 11.84865 19.74775 3.0 3.0 on 135105 O 15.79820 15.79820 19.74775 3.0 3.0 on 136106 O 19.74775 19.74775 19.74775 3.0 3.0 on 137107 O 23.69730 23.69730 19.74775 3.0 3.0 on 138108 O 15.79820 11.84865 23.69730 3.0 3.0 on 139109 O 19.74775 15.79820 23.69730 3.0 3.0 on 140110 O 23.69730 19.74775 23.69730 3.0 3.0 on 141111 O 27.64685 23.69730 23.69730 3.0 3.0 on 142112 O 3.94955 15.79820 15.79820 3.0 3.0 on 143113 O 7.89910 19.74775 15.79820 3.0 3.0 on 144114 O 11.84865 23.69730 15.79820 3.0 3.0 on 145115 O 15.79820 27.64685 15.79820 3.0 3.0 on 146116 O 7.89910 15.79820 19.74775 3.0 3.0 on 147117 O 11.84865 19.74775 19.74775 3.0 3.0 on 148118 O 15.79820 23.69730 19.74775 3.0 3.0 on 149119 O 19.74775 27.64685 19.74775 3.0 3.0 on 150120 O 11.84865 15.79820 23.69730 3.0 3.0 on 151121 O 15.79820 19.74775 23.69730 3.0 3.0 on 152122 O 19.74775 23.69730 23.69730 3.0 3.0 on 153123 O 23.69730 27.64685 23.69730 3.0 3.0 on 154124 O 15.79820 15.79820 27.64685 3.0 3.0 on 155125 O 19.74775 19.74775 27.64685 3.0 3.0 on 156126 O 23.69730 23.69730 27.64685 3.0 3.0 on 157127 O 27.64685 27.64685 27.64685 3.0 3.0 on 158Atoms.SpeciesAndCoordinates> 159Atoms.UnitVectors.Unit AU # Ang|AU 160<Atoms.UnitVectors # unit=AU 161 15.79820 15.79820 0.0000 162 15.79820 0.0000 15.79820 163 0.0000 15.79820 15.79820 164Atoms.UnitVectors> 165 166<Hubbard.U.values # eV 167 Ni 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 4.0 168 O 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0 169Hubbard.U.values> 170 171 172# 173# SCF or Electronic System 174# 175 176scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE 177scf.Hubbard.U On # On|Off , default=off 178scf.Hubbard.Occupation dual # onsite|full|dual, default=dual 179scf.SpinPolarization On # On|Off|NC 180scf.ElectronicTemperature 800.0 # default=300 (K) 181scf.energycutoff 150.0 # default=150 (Ry) 182scf.maxIter 300 # default=40 183scf.EigenvalueSolver Band # Recursion|Cluster|Band 184scf.Kgrid 1 1 1 # means 4x4x4 185scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 186scf.Init.Mixing.Weight 0.010 # default=0.30 187scf.Min.Mixing.Weight 0.010 # default=0.001 188scf.Max.Mixing.Weight 0.070 # default=0.40 189scf.Kerker.factor 4.0 # default=1.0 190scf.Mixing.History 50 # default=5 191scf.Mixing.StartPulay 20 # default=6 192scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) 193 194# 195# MD or Geometry Optimization 196# 197 198MD.Type nomd # Nomd|Constant_Energy_MD|Opt 199MD.maxIter 1 # default=1 200MD.TimeStep 0.1 # default=0.5 (fs) 201MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 202 203 204 205 206 207 208