1*********************************************************** 2*********************************************************** 3 4 This calculation was performed by OpenMX Ver. 3.7.33 5 using 1 MPI processes and 1 OpenMP threads. 6 7 Sun Mar 27 18:27:00 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name H2O-EF 18level.of.stdout 1 # default=1 (1-3) 19level.of.fileout 1 # default=1 (0-2) 20 21# 22# Definition of Atomic Species 23# 24 25Species.Number 2 26<Definition.of.Atomic.Species 27 H H6.0-s1p1 H_PBE13 28 O O6.0-s1p1 O_PBE13 29Definition.of.Atomic.Species> 30 31# 32# Atoms 33# 34 35Atoms.Number 3 36Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 37<Atoms.SpeciesAndCoordinates # Unit=Ang. 38 1 O 0.000 0.000 0.000 3.0 3.0 39 2 H 0.757 0.586 0.000 0.5 0.5 40 3 H -0.757 0.586 0.000 0.5 0.5 41Atoms.SpeciesAndCoordinates> 42Atoms.UnitVectors.Unit Ang # Ang|AU 43<Atoms.UnitVectors 44 10.0 0.0 0.0 45 0.0 10.0 0.0 46 0.0 0.0 10.0 47Atoms.UnitVectors> 48 49# 50# SCF or Electronic System 51# 52 53scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 54scf.SpinPolarization off # On|Off|NC 55scf.ElectronicTemperature 100.0 # default=300 (K) 56scf.energycutoff 150.0 # default=150 (Ry) 57scf.maxIter 100 # default=40 58scf.EigenvalueSolver Cluster # DC|GDC|Cluster|Band 59scf.Kgrid 1 1 1 # means 4x4x4 60scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 61scf.Init.Mixing.Weight 0.10 # default=0.30 62scf.Min.Mixing.Weight 0.010 # default=0.001 63scf.Max.Mixing.Weight 0.600 # default=0.40 64scf.Mixing.History 10 # default=5 65scf.Mixing.StartPulay 6 # default=6 66scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) 67scf.Electric.Field 0.0 1.0 0.0 # default=0 0 0 (GV/m) 68scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx 69 70# 71# MD or Geometry Optimization 72# 73 74MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH 75 # Constraint_Opt|DIIS2|Constraint_DIIS2 76MD.maxIter 1 # default=1 77MD.TimeStep 1.0 # default=0.5 (fs) 78MD.Opt.criterion 1.0e-14 # default=1.0e-4 (Hartree/bohr) 79MD.Opt.DIIS_Mixing 0.01 # default=0.5 80 81 82*********************************************************** 83*********************************************************** 84 85 Required cutoff energy (Ryd) for 3D-grids = 150.0000 86 Used cutoff energy (Ryd) for 3D-grids = 155.4621, 155.4621, 155.4621 87 Num. of grids of a-, b-, and c-axes = 75, 75, 75 88 89 Num.Grid1. 75 90 Num.Grid2. 75 91 Num.Grid3. 75 92 93 94 Cell_Volume = 6748.333037104149 (Bohr^3) 95 GridVol = 0.015996048681 (Bohr^3) 96 Cell vectors (bohr) of the grid cell (gtv) 97 gtv_a = 0.251963465144, 0.000000000000, 0.000000000000 98 gtv_b = 0.000000000000, 0.251963465144, 0.000000000000 99 gtv_c = 0.000000000000, 0.000000000000, 0.251963465144 100 |gtv_a| = 0.251963465144 101 |gtv_b| = 0.251963465144 102 |gtv_c| = 0.251963465144 103 104*********************************************************** 105*********************************************************** 106 107 108*********************************************************** 109*********************************************************** 110 SCF history at MD= 1 111*********************************************************** 112*********************************************************** 113 114 SCF= 1 NormRD= 1.000000000000 Uele= -5.201025196541 115 SCF= 2 NormRD= 0.922886475234 Uele= -4.971430093084 116 SCF= 3 NormRD= 0.566751570739 Uele= -4.082363915237 117 SCF= 4 NormRD= 0.218356350957 Uele= -4.469164668368 118 SCF= 5 NormRD= 0.146052221755 Uele= -4.230153141544 119 SCF= 6 NormRD= 0.062342130180 Uele= -4.342825274865 120 SCF= 7 NormRD= 0.002849704511 Uele= -4.290395331362 121 SCF= 8 NormRD= 0.000745486041 Uele= -4.290802442454 122 SCF= 9 NormRD= 0.000043194136 Uele= -4.290762500441 123 SCF= 10 NormRD= 0.000001611618 Uele= -4.290743223922 124 SCF= 11 NormRD= 0.000000042662 Uele= -4.290741978281 125 SCF= 12 NormRD= 0.000000011380 Uele= -4.290741973436 126 SCF= 13 NormRD= 0.000000000355 Uele= -4.290741981164 127 SCF= 14 NormRD= 0.000000000008 Uele= -4.290741981281 128 SCF= 15 NormRD= 0.000000000001 Uele= -4.290741981283 129 130******************************************************* 131 Total energy (Hartree) at MD = 1 132******************************************************* 133 134 Uele. -4.290741981283 135 136 Ukin. 12.550889115279 137 UH0. -20.135991826795 138 UH1. 0.049256795503 139 Una. -15.734867849695 140 Unl. 3.434191232528 141 Uxc0. -2.261589100408 142 Uxc1. -2.261589100408 143 Ucore. 6.982816022051 144 Uhub. 0.000000000000 145 Ucs. 0.000000000000 146 Uzs. 0.000000000000 147 Uzo. 0.000000000000 148 Uef. -0.008632438268 149 UvdW 0.000000000000 150 Utot. -17.385517150213 151 152 Note: 153 154 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 155 156 Uene: band energy 157 Ukin: kinetic energy 158 UH0: electric part of screened Coulomb energy 159 UH1: difference electron-electron Coulomb energy 160 Una: neutral atom potential energy 161 Unl: non-local potential energy 162 Uxc0: exchange-correlation energy for alpha spin 163 Uxc1: exchange-correlation energy for beta spin 164 Ucore: core-core Coulomb energy 165 Uhub: LDA+U energy 166 Ucs: constraint energy for spin orientation 167 Uzs: Zeeman term for spin magnetic moment 168 Uzo: Zeeman term for orbital magnetic moment 169 Uef: electric energy by electric field 170 UvdW: semi-empirical vdW energy 171 172 (see also PRB 72, 045121(2005) for the energy contributions) 173 174 175 176 Chemical potential (Hartree) 0.000000000000 177 178*********************************************************** 179*********************************************************** 180 Eigenvalues (Hartree) for SCF KS-eq. 181*********************************************************** 182*********************************************************** 183 184 Chemical Potential (Hartree) = 0.00000000000000 185 Number of States = 8.00000000000000 186 HOMO = 4 187 Eigenvalues 188 Up-spin Down-spin 189 1 -0.97209359069870 -0.97209359069870 190 2 -0.53113416821137 -0.53113416821137 191 3 -0.35058768102314 -0.35058768102314 192 4 -0.29155555070810 -0.29155555070810 193 5 0.04753541898520 0.04753541898520 194 6 0.08655431007891 0.08655431007891 195 7 0.22087950563737 0.22087950563737 196 8 0.25172822043421 0.25172822043421 197 9 0.30884064477338 0.30884064477338 198 10 0.34737334211539 0.34737334211539 199 11 0.53743297481281 0.53743297481281 200 12 0.68623338655988 0.68623338655988 201 202*********************************************************** 203*********************************************************** 204 Mulliken populations 205*********************************************************** 206*********************************************************** 207 208 Total spin moment (muB) 0.000000000 209 210 Up spin Down spin Sum Diff 211 1 O 3.303748403 3.303748403 6.607496807 0.000000000 212 2 H 0.348125798 0.348125798 0.696251597 0.000000000 213 3 H 0.348125798 0.348125798 0.696251597 0.000000000 214 215 Sum of MulP: up = 4.00000 down = 4.00000 216 total= 8.00000 ideal(neutral)= 8.00000 217 218 219 Decomposed Mulliken populations 220 221 1 O Up spin Down spin Sum Diff 222 multiple 223 s 0 0.903741625 0.903741625 1.807483251 0.000000000 224 sum over m 0.903741625 0.903741625 1.807483251 0.000000000 225 sum over m+mul 0.903741625 0.903741625 1.807483251 0.000000000 226 px 0 0.656778876 0.656778876 1.313557751 0.000000000 227 py 0 0.813645793 0.813645793 1.627291586 0.000000000 228 pz 0 0.929582109 0.929582109 1.859164218 0.000000000 229 sum over m 2.400006778 2.400006778 4.800013556 0.000000000 230 sum over m+mul 2.400006778 2.400006778 4.800013556 0.000000000 231 232 2 H Up spin Down spin Sum Diff 233 multiple 234 s 0 0.328577729 0.328577729 0.657155458 0.000000000 235 sum over m 0.328577729 0.328577729 0.657155458 0.000000000 236 sum over m+mul 0.328577729 0.328577729 0.657155458 0.000000000 237 px 0 -0.046332208 -0.046332208 -0.092664417 0.000000000 238 py 0 0.030671332 0.030671332 0.061342665 0.000000000 239 pz 0 0.035208945 0.035208945 0.070417891 0.000000000 240 sum over m 0.019548069 0.019548069 0.039096139 0.000000000 241 sum over m+mul 0.019548069 0.019548069 0.039096139 0.000000000 242 243 3 H Up spin Down spin Sum Diff 244 multiple 245 s 0 0.328577729 0.328577729 0.657155458 0.000000000 246 sum over m 0.328577729 0.328577729 0.657155458 0.000000000 247 sum over m+mul 0.328577729 0.328577729 0.657155458 0.000000000 248 px 0 -0.046332208 -0.046332208 -0.092664417 0.000000000 249 py 0 0.030671332 0.030671332 0.061342665 0.000000000 250 pz 0 0.035208945 0.035208945 0.070417891 0.000000000 251 sum over m 0.019548069 0.019548069 0.039096139 0.000000000 252 sum over m+mul 0.019548069 0.019548069 0.039096139 0.000000000 253 254*********************************************************** 255*********************************************************** 256 Dipole moment (Debye) 257*********************************************************** 258*********************************************************** 259 260 Absolute D 1.90035331 261 262 Dx Dy Dz 263 Total -0.00000000 1.90035331 0.00000000 264 Core 0.00000000 5.62935837 0.00000000 265 Electron -0.00000000 -3.72900506 0.00000000 266 Back ground 0.00000000 -0.00000000 0.00000000 267 268*********************************************************** 269*********************************************************** 270 xyz-coordinates (Ang) and forces (Hartree/Bohr) 271*********************************************************** 272*********************************************************** 273 274<coordinates.forces 275 3 276 1 O 0.00000 0.00000 0.00000 -0.000000000000 -0.100673261541 -0.000000000000 277 2 H 0.75700 0.58600 0.00000 0.078053512160 0.043098695738 0.000000000000 278 3 H -0.75700 0.58600 0.00000 -0.078053512161 0.043098695747 0.000000000000 279coordinates.forces> 280 281*********************************************************** 282*********************************************************** 283 Fractional coordinates of the final structure 284*********************************************************** 285*********************************************************** 286 287 1 O 0.00000000000000 0.00000000000000 0.00000000000000 288 2 H 0.07570000000000 0.05860000000000 0.00000000000000 289 3 H 0.92430000000000 0.05860000000000 0.00000000000000 290 291*********************************************************** 292*********************************************************** 293 Computational Time (second) 294*********************************************************** 295*********************************************************** 296 297 Elapsed.Time. 14.208 298 299 Min_ID Min_Time Max_ID Max_Time 300 Total Computational Time = 0 14.208 0 14.208 301 readfile = 0 6.258 0 6.258 302 truncation = 0 0.000 0 0.000 303 MD_pac = 0 0.000 0 0.000 304 OutData = 0 1.024 0 1.024 305 DFT = 0 6.650 0 6.650 306 307*** In DFT *** 308 309 Set_OLP_Kin = 0 0.076 0 0.076 310 Set_Nonlocal = 0 0.041 0 0.041 311 Set_ProExpn_VNA = 0 0.130 0 0.130 312 Set_Hamiltonian = 0 3.076 0 3.076 313 Poisson = 0 0.346 0 0.346 314 Diagonalization = 0 0.007 0 0.007 315 Mixing_DM = 0 1.515 0 1.515 316 Force = 0 0.346 0 0.346 317 Total_Energy = 0 0.265 0 0.265 318 Set_Aden_Grid = 0 0.037 0 0.037 319 Set_Orbitals_Grid = 0 0.047 0 0.047 320 Set_Density_Grid = 0 0.305 0 0.305 321 RestartFileDFT = 0 0.004 0 0.004 322 Mulliken_Charge = 0 0.000 0 0.000 323 FFT(2D)_Density = 0 0.397 0 0.397 324 Others = 0 0.056 0 0.056 325