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 18:21:58 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# orbital and geometry optimizations of a carbon monoxide 14# molecule by the LDA and the cluster method 15# 16 17# 18# File Name 19# 20 21System.CurrrentDirectory ./ # default=./ 22System.Name CO 23level.of.stdout 1 # default=1 (1-3) 24level.of.fileout 1 # default=1 (0-2) 25 26# 27# Definition of Atomic Species 28# 29 30Species.Number 2 31<Definition.of.Atomic.Species 32 O O6.0-s2>1p2>1 O_PBE13 33 C C6.0-s2>1p2>1 C_PBE13 34Definition.of.Atomic.Species> 35 36# 37# Atoms 38# 39 40Atoms.Number 2 41Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 42<Atoms.SpeciesAndCoordinates 43 1 O 0.000 0.000 0.000 3.0 3.0 44 2 C 1.600 0.000 0.000 2.0 2.0 45Atoms.SpeciesAndCoordinates> 46Atoms.UnitVectors.Unit Ang # Ang|AU 47#<Atoms.UnitVectors 48# 10.0 0.0 0.0 49# 0.0 10.0 0.0 50# 0.0 0.0 10.0 51#Atoms.UnitVectors> 52 53# 54# SCF or Electronic System 55# 56 57scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 58scf.SpinPolarization off # On|Off|NC 59scf.ElectronicTemperature 500.0 # default=300 (K) 60scf.energycutoff 150.0 # default=150 (Ry) 61scf.maxIter 50 # default=40 62scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band 63scf.Kgrid 1 1 1 # means n1 x n2 x n3 64scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 65scf.Init.Mixing.Weight 0.010 # default=0.30 66scf.Min.Mixing.Weight 0.001 # default=0.001 67scf.Max.Mixing.Weight 0.300 # default=0.40 68scf.Mixing.History 6 # default=5 69scf.Mixing.StartPulay 6 # default=6 70scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 71 72# 73# Orbital Optimization 74# 75 76orbitalOpt.Method atoms # Off|Unrestricted|Restricted 77orbitalOpt.InitCoes Symmetrical # Symmetrical|Free 78orbitalOpt.initPrefactor 0.1 # default=0.1 79orbitalOpt.scf.maxIter 40 # default=12 80orbitalOpt.Opt.maxIter 5 # default=5 81orbitalOpt.per.MDIter 2 # default=1000000 82orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh) 83 84# 85# output of contracted orbitals 86# 87 88CntOrb.fileout off # on|off, default=off 89Num.CntOrb.Atoms 1 # default=1 90<Atoms.Cont.Orbitals 91 1 92Atoms.Cont.Orbitals> 93 94# 95# MD or Geometry Optimization 96# 97 98MD.Type opt # Nomd|Opt|NVE|NVT_VS|NVT_NH 99MD.maxIter 3 # default=1 100MD.TimeStep 1.0 # default=0.5 (fs) 101MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 102 103 104*********************************************************** 105*********************************************************** 106 107 Required cutoff energy (Ryd) for 3D-grids = 150.0000 108 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 109 Num. of grids of a-, b-, and c-axes = 70, 54, 54 110 111 Num.Grid1. 70 112 Num.Grid2. 54 113 Num.Grid3. 54 114 115 116 Cell_Volume = 3445.037441039801 (Bohr^3) 117 GridVol = 0.016877510489 (Bohr^3) 118 Cell vectors (bohr) of the grid cell (gtv) 119 gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 120 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 121 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 122 |gtv_a| = 0.256509111003 123 |gtv_b| = 0.256509111003 124 |gtv_c| = 0.256509111003 125 126*********************************************************** 127*********************************************************** 128 129 130*********************************************************** 131*********************************************************** 132 SCF history at MD= 1 133*********************************************************** 134*********************************************************** 135 136 OrbOpt= 1 SCF= 1 NormRD= 1.000000000000 Uele= -4.628744758157 137 OrbOpt= 1 SCF= 2 NormRD= 2.455872828571 Uele= -5.398588554187 138 OrbOpt= 1 SCF= 3 NormRD= 2.450554261104 Uele= -5.391402711832 139 OrbOpt= 1 SCF= 4 NormRD= 0.765622637988 Uele= -5.490939750695 140 OrbOpt= 1 SCF= 5 NormRD= 1.151028685847 Uele= -4.592684427396 141 OrbOpt= 1 SCF= 6 NormRD= 0.534743702833 Uele= -4.829014590365 142 OrbOpt= 1 SCF= 7 NormRD= 0.511609255144 Uele= -4.820328657643 143 OrbOpt= 1 SCF= 8 NormRD= 0.358991009569 Uele= -5.137444944056 144 OrbOpt= 1 SCF= 9 NormRD= 0.048594833483 Uele= -5.008863340044 145 OrbOpt= 1 SCF= 10 NormRD= 0.015460106900 Uele= -5.001935581805 146 OrbOpt= 1 SCF= 11 NormRD= 0.011196192434 Uele= -5.006733134515 147 OrbOpt= 1 SCF= 12 NormRD= 0.007354543280 Uele= -5.006107452785 148 OrbOpt= 1 SCF= 13 NormRD= 0.000804852042 Uele= -5.005016651572 149 OrbOpt= 1 SCF= 14 NormRD= 0.000065997238 Uele= -5.004856068880 150 OrbOpt= 1 SCF= 15 NormRD= 0.000001303508 Uele= -5.004846545420 151 OrbOpt= 1 SCF= 16 NormRD= 0.000000785962 Uele= -5.004845906705 152 OrbOpt= 1 SCF= 17 NormRD= 0.000000011544 Uele= -5.004846228261 153 OrbOpt= 1 SCF= 18 NormRD= 0.000000008925 Uele= -5.004846221392 154 OrbOpt= 1 SCF= 19 NormRD= 0.000000000008 Uele= -5.004846224181 155 OrbOpt= 2 SCF= 20 NormRD= 0.000000000000 Uele= -5.004846224179 156 OrbOpt= 2 SCF= 21 NormRD= 0.024654666173 Uele= -4.976104157436 157 OrbOpt= 2 SCF= 22 NormRD= 0.239201184233 Uele= -4.895774568498 158 OrbOpt= 2 SCF= 23 NormRD= 0.236397493503 Uele= -4.896477176521 159 OrbOpt= 2 SCF= 24 NormRD= 0.120340114282 Uele= -4.927868130049 160 OrbOpt= 2 SCF= 25 NormRD= 0.045583133837 Uele= -4.950814482857 161 OrbOpt= 2 SCF= 26 NormRD= 0.014184764191 Uele= -4.961200809932 162 OrbOpt= 2 SCF= 27 NormRD= 0.004994465752 Uele= -4.964384632874 163 OrbOpt= 2 SCF= 28 NormRD= 0.005196439963 Uele= -4.964694802772 164 OrbOpt= 2 SCF= 29 NormRD= 0.000422843777 Uele= -4.966248073670 165 OrbOpt= 2 SCF= 30 NormRD= 0.000025667861 Uele= -4.966396914662 166 OrbOpt= 2 SCF= 31 NormRD= 0.000000470509 Uele= -4.966403518520 167 OrbOpt= 2 SCF= 32 NormRD= 0.000000051464 Uele= -4.966403396937 168 OrbOpt= 2 SCF= 33 NormRD= 0.000000000773 Uele= -4.966403407336 169 OrbOpt= 3 SCF= 34 NormRD= 0.000000000030 Uele= -4.966403407514 170 OrbOpt= 3 SCF= 35 NormRD= 0.030946448634 Uele= -4.933238221687 171 OrbOpt= 3 SCF= 36 NormRD= 0.301229913903 Uele= -4.836423070363 172 OrbOpt= 3 SCF= 37 NormRD= 0.297618211414 Uele= -4.837260398399 173 OrbOpt= 3 SCF= 38 NormRD= 0.151678458110 Uele= -4.874504688925 174 OrbOpt= 3 SCF= 39 NormRD= 0.058503243918 Uele= -4.902352965228 175 OrbOpt= 3 SCF= 40 NormRD= 0.018854016511 Uele= -4.915356282683 176 OrbOpt= 3 SCF= 41 NormRD= 0.006965563842 Uele= -4.919472445063 177 OrbOpt= 3 SCF= 42 NormRD= 0.007970238075 Uele= -4.919547762127 178 OrbOpt= 3 SCF= 43 NormRD= 0.000361807999 Uele= -4.922086861959 179 OrbOpt= 3 SCF= 44 NormRD= 0.000039582286 Uele= -4.922206755886 180 OrbOpt= 3 SCF= 45 NormRD= 0.000001088932 Uele= -4.922216149139 181 OrbOpt= 3 SCF= 46 NormRD= 0.000000070036 Uele= -4.922215951066 182 OrbOpt= 3 SCF= 47 NormRD= 0.000000001136 Uele= -4.922215968170 183 OrbOpt= 4 SCF= 48 NormRD= 0.000000000041 Uele= -4.922215967940 184 OrbOpt= 4 SCF= 49 NormRD= 0.026522620777 Uele= -4.896980436797 185 OrbOpt= 4 SCF= 50 NormRD= 0.253736066288 Uele= -4.814452772523 186 OrbOpt= 4 SCF= 51 NormRD= 0.250760156993 Uele= -4.815185863092 187 OrbOpt= 4 SCF= 52 NormRD= 0.127775564139 Uele= -4.848059306296 188 OrbOpt= 4 SCF= 53 NormRD= 0.048712588419 Uele= -4.872238464434 189 OrbOpt= 4 SCF= 54 NormRD= 0.015307730209 Uele= -4.883289787035 190 OrbOpt= 4 SCF= 55 NormRD= 0.005426341682 Uele= -4.886705191084 191 OrbOpt= 4 SCF= 56 NormRD= 0.005610294402 Uele= -4.886865748930 192 OrbOpt= 4 SCF= 57 NormRD= 0.000161980860 Uele= -4.888722219779 193 OrbOpt= 4 SCF= 58 NormRD= 0.000007232300 Uele= -4.888774204125 194 OrbOpt= 4 SCF= 59 NormRD= 0.000000722968 Uele= -4.888774880843 195 OrbOpt= 4 SCF= 60 NormRD= 0.000000061425 Uele= -4.888774683467 196 OrbOpt= 4 SCF= 61 NormRD= 0.000000000649 Uele= -4.888774691045 197 OrbOpt= 5 SCF= 62 NormRD= 0.000000000004 Uele= -4.888774690947 198 OrbOpt= 5 SCF= 63 NormRD= 0.022247753326 Uele= -4.869490135022 199 OrbOpt= 5 SCF= 64 NormRD= 0.209354182329 Uele= -4.800414736319 200 OrbOpt= 5 SCF= 65 NormRD= 0.206956720737 Uele= -4.801040378488 201 OrbOpt= 5 SCF= 66 NormRD= 0.105307929772 Uele= -4.829434672224 202 OrbOpt= 5 SCF= 67 NormRD= 0.039572440371 Uele= -4.849981227410 203 OrbOpt= 5 SCF= 68 NormRD= 0.012098820268 Uele= -4.859145965960 204 OrbOpt= 5 SCF= 69 NormRD= 0.004110555101 Uele= -4.861904451759 205 OrbOpt= 5 SCF= 70 NormRD= 0.003789950815 Uele= -4.862107689172 206 OrbOpt= 5 SCF= 71 NormRD= 0.000118638889 Uele= -4.863387842947 207 OrbOpt= 5 SCF= 72 NormRD= 0.000021271834 Uele= -4.863413053809 208 OrbOpt= 5 SCF= 73 NormRD= 0.000000496397 Uele= -4.863419765700 209 OrbOpt= 5 SCF= 74 NormRD= 0.000000047330 Uele= -4.863419598390 210 OrbOpt= 5 SCF= 75 NormRD= 0.000000000275 Uele= -4.863419602136 211 OrbOpt= 6 SCF= 76 NormRD= 0.000000000010 Uele= -4.863419601998 212 OrbOpt= 6 SCF= 77 NormRD= 0.018486391031 Uele= -4.848494445854 213 OrbOpt= 6 SCF= 78 NormRD= 0.171392596422 Uele= -4.791169295114 214 OrbOpt= 6 SCF= 79 NormRD= 0.169474466159 Uele= -4.791695555969 215 OrbOpt= 6 SCF= 80 NormRD= 0.086052642582 Uele= -4.815908099529 216 OrbOpt= 6 SCF= 81 NormRD= 0.031849659067 Uele= -4.833172981323 217 OrbOpt= 6 SCF= 82 NormRD= 0.009479351144 Uele= -4.840688793587 218 OrbOpt= 6 SCF= 83 NormRD= 0.003093977405 Uele= -4.842892725241 219 OrbOpt= 6 SCF= 84 NormRD= 0.002515058954 Uele= -4.843103847993 220 OrbOpt= 6 SCF= 85 NormRD= 0.000163969950 Uele= -4.843945889986 221 OrbOpt= 6 SCF= 86 NormRD= 0.000015734396 Uele= -4.843986663486 222 OrbOpt= 6 SCF= 87 NormRD= 0.000000334003 Uele= -4.843991606201 223 OrbOpt= 6 SCF= 88 NormRD= 0.000000032786 Uele= -4.843991472670 224 OrbOpt= 6 SCF= 89 NormRD= 0.000000000415 Uele= -4.843991474673 225 OrbOpt= 6 SCF= 90 NormRD= 0.000000000006 Uele= -4.843991474531 226 227******************************************************* 228 Total energy (Hartree) at MD = 1 229******************************************************* 230 231 Uele. -4.843991474531 232 233 Ukin. 14.063275510979 234 UH0. -26.457650043134 235 UH1. 0.098736840670 236 Una. -15.440896576666 237 Unl. 3.273791626418 238 Uxc0. -2.674541995206 239 Uxc1. -2.674541995206 240 Ucore. 7.937658735000 241 Uhub. 0.000000000000 242 Ucs. 0.000000000000 243 Uzs. 0.000000000000 244 Uzo. 0.000000000000 245 Uef. 0.000000000000 246 UvdW 0.000000000000 247 Utot. -21.874167897146 248 249 Note: 250 251 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 252 253 Uene: band energy 254 Ukin: kinetic energy 255 UH0: electric part of screened Coulomb energy 256 UH1: difference electron-electron Coulomb energy 257 Una: neutral atom potential energy 258 Unl: non-local potential energy 259 Uxc0: exchange-correlation energy for alpha spin 260 Uxc1: exchange-correlation energy for beta spin 261 Ucore: core-core Coulomb energy 262 Uhub: LDA+U energy 263 Ucs: constraint energy for spin orientation 264 Uzs: Zeeman term for spin magnetic moment 265 Uzo: Zeeman term for orbital magnetic moment 266 Uef: electric energy by electric field 267 UvdW: semi-empirical vdW energy 268 269 (see also PRB 72, 045121(2005) for the energy contributions) 270 271 272 273 Chemical potential (Hartree) -0.263671875000 274 275*********************************************************** 276*********************************************************** 277 SCF history at MD= 2 278*********************************************************** 279*********************************************************** 280 281 SCF= 1 NormRD= 1.000000000000 Uele= -4.856810346438 282 SCF= 2 NormRD= 2.202839160029 Uele= -5.100921065903 283 SCF= 3 NormRD= 1.924740261535 Uele= -4.982098064276 284 SCF= 4 NormRD= 0.435928940227 Uele= -5.420741486580 285 SCF= 5 NormRD= 0.398035013755 Uele= -5.171838634022 286 SCF= 6 NormRD= 0.223044642309 Uele= -5.285908312149 287 SCF= 7 NormRD= 0.213148593337 Uele= -5.223271155029 288 SCF= 8 NormRD= 0.072747660232 Uele= -5.299667840117 289 SCF= 9 NormRD= 0.026072099143 Uele= -5.295300530879 290 SCF= 10 NormRD= 0.000689270974 Uele= -5.308054936162 291 SCF= 11 NormRD= 0.000036198762 Uele= -5.308404336605 292 SCF= 12 NormRD= 0.000014163922 Uele= -5.308405651831 293 SCF= 13 NormRD= 0.000000321010 Uele= -5.308400959155 294 SCF= 14 NormRD= 0.000000008214 Uele= -5.308401063464 295 SCF= 15 NormRD= 0.000000001305 Uele= -5.308401059034 296 SCF= 16 NormRD= 0.000000000005 Uele= -5.308401059727 297 298******************************************************* 299 Total energy (Hartree) at MD = 2 300******************************************************* 301 302 Uele. -5.308401059727 303 304 Ukin. 14.120132020529 305 UH0. -27.476025323880 306 UH1. 0.108418252514 307 Una. -15.676014746284 308 Unl. 3.249527838519 309 Uxc0. -2.702747206989 310 Uxc1. -2.702747206989 311 Ucore. 9.145268240731 312 Uhub. 0.000000000000 313 Ucs. 0.000000000000 314 Uzs. 0.000000000000 315 Uzo. 0.000000000000 316 Uef. 0.000000000000 317 UvdW 0.000000000000 318 Utot. -21.934188131848 319 320 Note: 321 322 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 323 324 Uene: band energy 325 Ukin: kinetic energy 326 UH0: electric part of screened Coulomb energy 327 UH1: difference electron-electron Coulomb energy 328 Una: neutral atom potential energy 329 Unl: non-local potential energy 330 Uxc0: exchange-correlation energy for alpha spin 331 Uxc1: exchange-correlation energy for beta spin 332 Ucore: core-core Coulomb energy 333 Uhub: LDA+U energy 334 Ucs: constraint energy for spin orientation 335 Uzs: Zeeman term for spin magnetic moment 336 Uzo: Zeeman term for orbital magnetic moment 337 Uef: electric energy by electric field 338 UvdW: semi-empirical vdW energy 339 340 (see also PRB 72, 045121(2005) for the energy contributions) 341 342 343 344 Chemical potential (Hartree) -0.234375000000 345 346*********************************************************** 347*********************************************************** 348 SCF history at MD= 3 349*********************************************************** 350*********************************************************** 351 352 OrbOpt= 1 SCF= 1 NormRD= 1.000000000000 Uele= -5.091647774328 353 OrbOpt= 1 SCF= 2 NormRD= 1.710268398871 Uele= -5.221522391323 354 OrbOpt= 1 SCF= 3 NormRD= 1.257343388940 Uele= -5.262682394124 355 OrbOpt= 1 SCF= 4 NormRD= 0.310111482932 Uele= -5.635471087774 356 OrbOpt= 1 SCF= 5 NormRD= 0.203078889950 Uele= -5.710196997841 357 OrbOpt= 1 SCF= 6 NormRD= 0.131388771986 Uele= -5.731585025741 358 OrbOpt= 1 SCF= 7 NormRD= 0.092086800456 Uele= -5.730014551119 359 OrbOpt= 1 SCF= 8 NormRD= 0.054714891146 Uele= -5.782504421891 360 OrbOpt= 1 SCF= 9 NormRD= 0.017179940858 Uele= -5.737152685046 361 OrbOpt= 1 SCF= 10 NormRD= 0.000275423345 Uele= -5.747846840776 362 OrbOpt= 1 SCF= 11 NormRD= 0.000033803738 Uele= -5.747843238144 363 OrbOpt= 1 SCF= 12 NormRD= 0.000010903227 Uele= -5.747839309142 364 OrbOpt= 1 SCF= 13 NormRD= 0.000000217971 Uele= -5.747836183501 365 OrbOpt= 1 SCF= 14 NormRD= 0.000000004790 Uele= -5.747836203606 366 OrbOpt= 1 SCF= 15 NormRD= 0.000000000056 Uele= -5.747836200662 367 OrbOpt= 2 SCF= 16 NormRD= 0.000000000001 Uele= -5.747836200638 368 OrbOpt= 2 SCF= 17 NormRD= 0.003296085343 Uele= -5.729697811768 369 OrbOpt= 2 SCF= 18 NormRD= 0.006216492361 Uele= -5.732270789337 370 OrbOpt= 2 SCF= 19 NormRD= 0.006186858053 Uele= -5.732252303308 371 OrbOpt= 2 SCF= 20 NormRD= 0.003092382695 Uele= -5.730319591788 372 OrbOpt= 2 SCF= 21 NormRD= 0.001068965352 Uele= -5.729041133799 373 OrbOpt= 2 SCF= 22 NormRD= 0.000404592333 Uele= -5.728570049457 374 OrbOpt= 2 SCF= 23 NormRD= 0.000285493991 Uele= -5.728467563597 375 OrbOpt= 2 SCF= 24 NormRD= 0.000217387945 Uele= -5.728638594156 376 OrbOpt= 2 SCF= 25 NormRD= 0.000000295866 Uele= -5.728499959426 377 OrbOpt= 2 SCF= 26 NormRD= 0.000000007369 Uele= -5.728499830748 378 OrbOpt= 2 SCF= 27 NormRD= 0.000000000140 Uele= -5.728499825575 379 OrbOpt= 3 SCF= 28 NormRD= 0.000000000037 Uele= -5.728499825692 380 OrbOpt= 3 SCF= 29 NormRD= 0.003296564377 Uele= -5.709634400520 381 OrbOpt= 3 SCF= 30 NormRD= 0.005567110013 Uele= -5.711414254407 382 OrbOpt= 3 SCF= 31 NormRD= 0.005540591324 Uele= -5.711397748023 383 OrbOpt= 3 SCF= 32 NormRD= 0.002772733568 Uele= -5.709670591794 384 OrbOpt= 3 SCF= 33 NormRD= 0.000978447389 Uele= -5.708530132651 385 OrbOpt= 3 SCF= 34 NormRD= 0.000410483861 Uele= -5.708111374522 386 OrbOpt= 3 SCF= 35 NormRD= 0.000304009264 Uele= -5.708024995512 387 OrbOpt= 3 SCF= 36 NormRD= 0.000305283513 Uele= -5.708262492147 388 OrbOpt= 3 SCF= 37 NormRD= 0.000000569929 Uele= -5.708068554443 389 OrbOpt= 3 SCF= 38 NormRD= 0.000000007317 Uele= -5.708068204804 390 OrbOpt= 3 SCF= 39 NormRD= 0.000000000564 Uele= -5.708068208824 391 OrbOpt= 4 SCF= 40 NormRD= 0.000000000011 Uele= -5.708068209194 392 OrbOpt= 4 SCF= 41 NormRD= 0.003298349328 Uele= -5.688391470573 393 OrbOpt= 4 SCF= 42 NormRD= 0.004711838676 Uele= -5.689160380929 394 OrbOpt= 4 SCF= 43 NormRD= 0.004689454523 Uele= -5.689146481357 395 OrbOpt= 4 SCF= 44 NormRD= 0.002352628637 Uele= -5.687688038133 396 OrbOpt= 4 SCF= 45 NormRD= 0.000864538233 Uele= -5.686728834952 397 OrbOpt= 4 SCF= 46 NormRD= 0.000419280407 Uele= -5.686379158592 398 OrbOpt= 4 SCF= 47 NormRD= 0.000324498009 Uele= -5.686315064405 399 OrbOpt= 4 SCF= 48 NormRD= 0.000445891608 Uele= -5.686654097124 400 OrbOpt= 4 SCF= 49 NormRD= 0.000000953733 Uele= -5.686372786480 401 OrbOpt= 4 SCF= 50 NormRD= 0.000000033281 Uele= -5.686372159946 402 OrbOpt= 4 SCF= 51 NormRD= 0.000000000234 Uele= -5.686372180983 403 OrbOpt= 5 SCF= 52 NormRD= 0.000000000003 Uele= -5.686372181095 404 OrbOpt= 5 SCF= 53 NormRD= 0.003310436804 Uele= -5.665789856004 405 OrbOpt= 5 SCF= 54 NormRD= 0.003571305267 Uele= -5.665245025604 406 OrbOpt= 5 SCF= 55 NormRD= 0.003554517491 Uele= -5.665234617109 407 OrbOpt= 5 SCF= 56 NormRD= 0.001795383379 Uele= -5.664130795752 408 OrbOpt= 5 SCF= 57 NormRD= 0.000727165280 Uele= -5.663413552970 409 OrbOpt= 5 SCF= 58 NormRD= 0.000431780480 Uele= -5.663157647847 410 OrbOpt= 5 SCF= 59 NormRD= 0.000343005483 Uele= -5.663127369531 411 OrbOpt= 5 SCF= 60 NormRD= 0.000621534197 Uele= -5.663590996944 412 OrbOpt= 5 SCF= 61 NormRD= 0.000001375760 Uele= -5.663202798462 413 OrbOpt= 5 SCF= 62 NormRD= 0.000000062765 Uele= -5.663201874257 414 OrbOpt= 5 SCF= 63 NormRD= 0.000000001898 Uele= -5.663201913169 415 OrbOpt= 5 SCF= 64 NormRD= 0.000000000003 Uele= -5.663201914298 416 OrbOpt= 6 SCF= 65 NormRD= 0.000000000000 Uele= -5.663201914298 417 OrbOpt= 6 SCF= 66 NormRD= 0.003354960099 Uele= -5.641614119019 418 OrbOpt= 6 SCF= 67 NormRD= 0.002053457971 Uele= -5.639321181795 419 OrbOpt= 6 SCF= 68 NormRD= 0.002039119053 Uele= -5.639312178662 420 OrbOpt= 6 SCF= 69 NormRD= 0.001066842647 Uele= -5.638670534658 421 OrbOpt= 6 SCF= 70 NormRD= 0.000588606667 Uele= -5.638286648426 422 OrbOpt= 6 SCF= 71 NormRD= 0.000422217153 Uele= -5.638177990155 423 OrbOpt= 6 SCF= 72 NormRD= 0.000305982351 Uele= -5.638218744606 424 OrbOpt= 6 SCF= 73 NormRD= 0.000199843643 Uele= -5.638172469654 425 OrbOpt= 6 SCF= 74 NormRD= 0.000002795777 Uele= -5.638297244660 426 OrbOpt= 6 SCF= 75 NormRD= 0.000000035346 Uele= -5.638295435145 427 OrbOpt= 6 SCF= 76 NormRD= 0.000000000876 Uele= -5.638295457797 428 OrbOpt= 6 SCF= 77 NormRD= 0.000000000002 Uele= -5.638295458347 429 430******************************************************* 431 Total energy (Hartree) at MD = 3 432******************************************************* 433 434 Uele. -5.638295458347 435 436 Ukin. 14.346850552719 437 UH0. -28.290711366742 438 UH1. 0.109180652485 439 Una. -16.057280549794 440 Unl. 3.209219921414 441 Uxc0. -2.743262361555 442 Uxc1. -2.743262361555 443 Ucore. 10.215684462448 444 Uhub. 0.000000000000 445 Ucs. 0.000000000000 446 Uzs. 0.000000000000 447 Uzo. 0.000000000000 448 Uef. 0.000000000000 449 UvdW 0.000000000000 450 Utot. -21.953581050580 451 452 Note: 453 454 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 455 456 Uene: band energy 457 Ukin: kinetic energy 458 UH0: electric part of screened Coulomb energy 459 UH1: difference electron-electron Coulomb energy 460 Una: neutral atom potential energy 461 Unl: non-local potential energy 462 Uxc0: exchange-correlation energy for alpha spin 463 Uxc1: exchange-correlation energy for beta spin 464 Ucore: core-core Coulomb energy 465 Uhub: LDA+U energy 466 Ucs: constraint energy for spin orientation 467 Uzs: Zeeman term for spin magnetic moment 468 Uzo: Zeeman term for orbital magnetic moment 469 Uef: electric energy by electric field 470 UvdW: semi-empirical vdW energy 471 472 (see also PRB 72, 045121(2005) for the energy contributions) 473 474 475 476 Chemical potential (Hartree) -0.234375000000 477 478*********************************************************** 479*********************************************************** 480 Eigenvalues (Hartree) for SCF KS-eq. 481*********************************************************** 482*********************************************************** 483 484 Chemical Potential (Hartree) = -0.23437500000000 485 Number of States = 10.00000000000000 486 HOMO = 5 487 Eigenvalues 488 Up-spin Down-spin 489 1 -1.09022441247243 -1.09022441247243 490 2 -0.52010493752996 -0.52010493752996 491 3 -0.43435799221887 -0.43435799221887 492 4 -0.43435799221886 -0.43435799221886 493 5 -0.34010239472879 -0.34010239472879 494 6 -0.12858243307290 -0.12858243307290 495 7 -0.12858243307290 -0.12858243307290 496 8 0.31925995269865 0.31925995269865 497 498*********************************************************** 499*********************************************************** 500 History of orbital optimization MD= 1 501********* Gradient Norm ((Hartree/borh)^2) ******** 502 Required criterion= 0.000100000000 503*********************************************************** 504 505 iter= 1 Gradient Norm= 0.113116622295 Uele= -5.004846224179 506 iter= 2 Gradient Norm= 0.080573572700 Uele= -4.966403407514 507 iter= 3 Gradient Norm= 0.050314053234 Uele= -4.922215967940 508 iter= 4 Gradient Norm= 0.032047053955 Uele= -4.888774690947 509 iter= 5 Gradient Norm= 0.020751408221 Uele= -4.863419601998 510 511*********************************************************** 512*********************************************************** 513 History of orbital optimization MD= 3 514********* Gradient Norm ((Hartree/borh)^2) ******** 515 Required criterion= 0.000100000000 516*********************************************************** 517 518 iter= 1 Gradient Norm= 0.426627733651 Uele= -5.747836200638 519 iter= 2 Gradient Norm= 0.379666058348 Uele= -5.728499825692 520 iter= 3 Gradient Norm= 0.333812737220 Uele= -5.708068209194 521 iter= 4 Gradient Norm= 0.289250081805 Uele= -5.686372181095 522 iter= 5 Gradient Norm= 0.246211675795 Uele= -5.663201914298 523 524*********************************************************** 525*********************************************************** 526 History of geometry optimization 527*********************************************************** 528*********************************************************** 529 530 MD_iter SD_scaling |Maximum force| Maximum step Utot 531 (Hartree/Bohr) (Ang) (Hartree) 532 533 1 1.25981732 0.17243777 0.10583545 -21.87416790 534 2 1.25981732 0.10953176 0.07302118 -21.93418813 535 3 1.25981732 0.02636512 0.01757675 -21.95358105 536 537*********************************************************** 538*********************************************************** 539 Mulliken populations 540*********************************************************** 541*********************************************************** 542 543 Total spin moment (muB) 0.000000000 544 545 Up spin Down spin Sum Diff 546 1 O 3.143760043 3.143760043 6.287520087 0.000000000 547 2 C 1.856239957 1.856239957 3.712479913 0.000000000 548 549 Sum of MulP: up = 5.00000 down = 5.00000 550 total= 10.00000 ideal(neutral)= 10.00000 551 552 553 Decomposed Mulliken populations 554 555 1 O Up spin Down spin Sum Diff 556 multiple 557 s 0 0.944532895 0.944532895 1.889065791 0.000000000 558 sum over m 0.944532895 0.944532895 1.889065791 0.000000000 559 sum over m+mul 0.944532895 0.944532895 1.889065791 0.000000000 560 px 0 0.741934729 0.741934729 1.483869458 0.000000000 561 py 0 0.728646210 0.728646210 1.457292419 0.000000000 562 pz 0 0.728646210 0.728646210 1.457292419 0.000000000 563 sum over m 2.199227148 2.199227148 4.398454296 0.000000000 564 sum over m+mul 2.199227148 2.199227148 4.398454296 0.000000000 565 566 2 C Up spin Down spin Sum Diff 567 multiple 568 s 0 0.884682841 0.884682841 1.769365682 0.000000000 569 sum over m 0.884682841 0.884682841 1.769365682 0.000000000 570 sum over m+mul 0.884682841 0.884682841 1.769365682 0.000000000 571 px 0 0.428849535 0.428849535 0.857699070 0.000000000 572 py 0 0.271353790 0.271353790 0.542707581 0.000000000 573 pz 0 0.271353790 0.271353790 0.542707581 0.000000000 574 sum over m 0.971557116 0.971557116 1.943114231 0.000000000 575 sum over m+mul 0.971557116 0.971557116 1.943114231 0.000000000 576 577*********************************************************** 578*********************************************************** 579 Dipole moment (Debye) 580*********************************************************** 581*********************************************************** 582 583 Absolute D 0.35410783 584 585 Dx Dy Dz 586 Total 0.35410783 0.00000000 0.00000000 587 Core 32.43205046 0.00000000 0.00000000 588 Electron -32.07794263 -0.00000000 0.00000000 589 Back ground -0.00000000 0.00000000 -0.00000000 590 591*********************************************************** 592*********************************************************** 593 xyz-coordinates (Ang) and forces (Hartree/Bohr) 594*********************************************************** 595*********************************************************** 596 597<coordinates.forces 598 2 599 1 O 0.17793 0.00000 0.00000 -0.024946884222 -0.000000000009 -0.000000000000 600 2 C 1.42114 -0.00000 -0.00000 0.026365123006 0.000000000000 0.000000000000 601coordinates.forces> 602 603*********************************************************** 604*********************************************************** 605 Fractional coordinates of the final structure 606*********************************************************** 607*********************************************************** 608 609 1 O 0.01872631544020 0.00000000000004 0.00000000000000 610 2 C 0.14956703865804 -0.00000000000001 -0.00000000000000 611 612*********************************************************** 613*********************************************************** 614 Computational Time (second) 615*********************************************************** 616*********************************************************** 617 618 Elapsed.Time. 31.526 619 620 Min_ID Min_Time Max_ID Max_Time 621 Total Computational Time = 0 31.526 0 31.526 622 readfile = 0 7.221 0 7.221 623 truncation = 0 0.000 0 0.000 624 MD_pac = 0 0.001 0 0.001 625 OutData = 0 0.462 0 0.462 626 DFT = 0 23.453 0 23.453 627 628*** In DFT *** 629 630 Set_OLP_Kin = 0 0.242 0 0.242 631 Set_Nonlocal = 0 0.197 0 0.197 632 Set_ProExpn_VNA = 0 0.360 0 0.360 633 Set_Hamiltonian = 0 15.084 0 15.084 634 Poisson = 0 3.999 0 3.999 635 Diagonalization = 0 0.057 0 0.057 636 Mixing_DM = 0 0.003 0 0.003 637 Force = 0 0.671 0 0.671 638 Total_Energy = 0 0.436 0 0.436 639 Set_Aden_Grid = 0 0.070 0 0.070 640 Set_Orbitals_Grid = 0 0.339 0 0.339 641 Set_Density_Grid = 0 1.950 0 1.950 642 RestartFileDFT = 0 0.008 0 0.008 643 Mulliken_Charge = 0 0.004 0 0.004 644 FFT(2D)_Density = 0 0.000 0 0.000 645 Others = 0 0.032 0 0.032 646