1*********************************************************** 2*********************************************************** 3 4 This calculation was performed by OpenMX Ver. 3.7.33 5 using 16 MPI processes and 1 OpenMP threads. 6 7 Mon Mar 28 15:37:17 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name Glycine_BFGS 18level.of.stdout 1 # default=1 (1-3) 19level.of.fileout 0 # default=1 (0-2) 20 21# 22# Definition of Atomic Species 23# 24 25Species.Number 4 26<Definition.of.Atomic.Species 27 H H6.0-s2p1 H_PBE13 28 C C6.0-s2p1 C_PBE13 29 N N6.0-s2p1 N_PBE13 30 O O6.0-s2p1d1 O_PBE13 31Definition.of.Atomic.Species> 32 33# 34# Atoms 35# 36 37Atoms.Number 10 38Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 39<Atoms.SpeciesAndCoordinates 40 1 C -0.555017 -0.051675 0.354086 2.0 2.0 41 2 C 0.815000 -0.465853 -0.137825 2.0 2.0 42 3 O 0.868601 -1.679578 -0.731357 3.0 3.0 43 4 N -0.896974 1.284812 -0.176738 2.5 2.5 44 5 H -1.335795 -0.760116 0.008336 0.5 0.5 45 6 H -0.547565 -0.109411 1.464499 0.5 0.5 46 7 O 1.870955 0.133646 -0.045947 3.0 3.0 47 8 H 1.758633 -1.867358 -1.013112 0.5 0.5 48 9 H -1.778440 1.565012 0.196758 0.5 0.5 49 10 H -0.199398 1.950523 0.081299 0.5 0.5 50Atoms.SpeciesAndCoordinates> 51Atoms.UnitVectors.Unit Ang # Ang|AU 52#<Atoms.UnitVectors 53# 10.0 0.0 0.0 54# 0.0 10.0 0.0 55# 0.0 0.0 10.0 56#Atoms.UnitVectors> 57 58# 59# SCF or Electronic System 60# 61 62scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 63scf.SpinPolarization off # On|Off|NC 64scf.ElectronicTemperature 300.0 # default=300 (K) 65scf.energycutoff 250 # default=150 (Ry) 66scf.maxIter 100 # default=40 67scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band 68scf.Kgrid 1 1 1 # means 4x4x4 69scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 70scf.Init.Mixing.Weight 0.10 # default=0.30 71scf.Min.Mixing.Weight 0.001 # default=0.001 72scf.Max.Mixing.Weight 0.200 # default=0.40 73scf.Mixing.History 10 # default=5 74scf.Mixing.StartPulay 5 # default=6 75scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 76 77# 78# MD or Geometry Optimization 79# 80 81MD.Type BFGS # Nomd|Opt|NVE|NVT_VS|NVT_NH 82 # Constraint_Opt|DIIS2|Constraint_DIIS2 83MD.Opt.DIIS.History 3 # default=3 84MD.Opt.StartDIIS 20 # default=5 85MD.Opt.EveryDIIS 10000 # default=10 86MD.maxIter 200 # default=1 87MD.TimeStep 1.0 # default=0.5 (fs) 88MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 89 90 91*********************************************************** 92*********************************************************** 93 94 Required cutoff energy (Ryd) for 3D-grids = 250.0000 95 Used cutoff energy (Ryd) for 3D-grids = 250.0010, 250.0010, 250.0010 96 Num. of grids of a-, b-, and c-axes = 105, 108, 96 97 98 Num.Grid1. 105 99 Num.Grid2. 108 100 Num.Grid3. 96 101 102 103 Cell_Volume = 8539.280644045321 (Bohr^3) 104 GridVol = 0.007843989422 (Bohr^3) 105 Cell vectors (bohr) of the grid cell (gtv) 106 gtv_a = 0.198691367934, 0.000000000000, 0.000000000000 107 gtv_b = 0.000000000000, 0.198691367934, 0.000000000000 108 gtv_c = 0.000000000000, 0.000000000000, 0.198691367934 109 |gtv_a| = 0.198691367934 110 |gtv_b| = 0.198691367934 111 |gtv_c| = 0.198691367934 112 113*********************************************************** 114*********************************************************** 115 116 117*********************************************************** 118*********************************************************** 119 SCF history at MD= 1 120*********************************************************** 121*********************************************************** 122 123 SCF= 1 NormRD= 1.000000000000 Uele= -17.257430204047 124 SCF= 2 NormRD= 1.879920834864 Uele= -17.180599178109 125 SCF= 3 NormRD= 2.868699908992 Uele= -15.165399675425 126 SCF= 4 NormRD= 2.962179606371 Uele= -15.167674602981 127 SCF= 5 NormRD= 2.901978321273 Uele= -15.165127849117 128 SCF= 6 NormRD= 2.844569576951 Uele= -15.162854785774 129 SCF= 7 NormRD= 0.886600399791 Uele= -16.083492719521 130 SCF= 8 NormRD= 0.304485664054 Uele= -15.752607197176 131 SCF= 9 NormRD= 0.195085317452 Uele= -15.684540832465 132 SCF= 10 NormRD= 0.092227949422 Uele= -15.657871547991 133 SCF= 11 NormRD= 0.027497457864 Uele= -15.632685702738 134 SCF= 12 NormRD= 0.021654293383 Uele= -15.639966739983 135 SCF= 13 NormRD= 0.018274687443 Uele= -15.635752719953 136 SCF= 14 NormRD= 0.016453460811 Uele= -15.636898871441 137 SCF= 15 NormRD= 0.015173775859 Uele= -15.637086390787 138 SCF= 16 NormRD= 0.000979204679 Uele= -15.637324432684 139 SCF= 17 NormRD= 0.000070275588 Uele= -15.638574455114 140 SCF= 18 NormRD= 0.000033613677 Uele= -15.638504418757 141 SCF= 19 NormRD= 0.000009180880 Uele= -15.638507824020 142 SCF= 20 NormRD= 0.000002474643 Uele= -15.638507945857 143 SCF= 21 NormRD= 0.000000162586 Uele= -15.638505449023 144 SCF= 22 NormRD= 0.000000090222 Uele= -15.638505577326 145 SCF= 23 NormRD= 0.000000007258 Uele= -15.638505647887 146 SCF= 24 NormRD= 0.000000003631 Uele= -15.638505638287 147 SCF= 25 NormRD= 0.000000001250 Uele= -15.638505639761 148 SCF= 26 NormRD= 0.000000000087 Uele= -15.638505640298 149 150******************************************************* 151 Total energy (Hartree) at MD = 1 152******************************************************* 153 154 Uele. -15.638505640298 155 156 Ukin. 41.567767022429 157 UH0. -143.432353848153 158 UH1. 0.232419653750 159 Una. -45.569725516288 160 Unl. 6.174084858443 161 Uxc0. -8.052110538350 162 Uxc1. -8.052110538350 163 Ucore. 99.950365047936 164 Uhub. 0.000000000000 165 Ucs. 0.000000000000 166 Uzs. 0.000000000000 167 Uzo. 0.000000000000 168 Uef. 0.000000000000 169 UvdW 0.000000000000 170 Utot. -57.181663858585 171 172 Note: 173 174 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 175 176 Uene: band energy 177 Ukin: kinetic energy 178 UH0: electric part of screened Coulomb energy 179 UH1: difference electron-electron Coulomb energy 180 Una: neutral atom potential energy 181 Unl: non-local potential energy 182 Uxc0: exchange-correlation energy for alpha spin 183 Uxc1: exchange-correlation energy for beta spin 184 Ucore: core-core Coulomb energy 185 Uhub: LDA+U energy 186 Ucs: constraint energy for spin orientation 187 Uzs: Zeeman term for spin magnetic moment 188 Uzo: Zeeman term for orbital magnetic moment 189 Uef: electric energy by electric field 190 UvdW: semi-empirical vdW energy 191 192 (see also PRB 72, 045121(2005) for the energy contributions) 193 194 195 196 Chemical potential (Hartree) -0.117187500000 197 198*********************************************************** 199*********************************************************** 200 SCF history at MD= 2 201*********************************************************** 202*********************************************************** 203 204 SCF= 1 NormRD= 1.000000000000 Uele= -15.230403153640 205 SCF= 2 NormRD= 0.142101153976 Uele= -15.653855945347 206 SCF= 3 NormRD= 0.061561657630 Uele= -15.563065438219 207 SCF= 4 NormRD= 0.032705819537 Uele= -15.514306449671 208 SCF= 5 NormRD= 0.019131173486 Uele= -15.486408598038 209 SCF= 6 NormRD= 0.007522644465 Uele= -15.441304490420 210 SCF= 7 NormRD= 0.003434942192 Uele= -15.443861732447 211 SCF= 8 NormRD= 0.002139838977 Uele= -15.443073639293 212 SCF= 9 NormRD= 0.000242266893 Uele= -15.442286154464 213 SCF= 10 NormRD= 0.000117200654 Uele= -15.442455125232 214 SCF= 11 NormRD= 0.000015781983 Uele= -15.442370616223 215 SCF= 12 NormRD= 0.000004816835 Uele= -15.442385004516 216 SCF= 13 NormRD= 0.000000628311 Uele= -15.442375177552 217 SCF= 14 NormRD= 0.000000122315 Uele= -15.442375582185 218 SCF= 15 NormRD= 0.000000016447 Uele= -15.442375402558 219 SCF= 16 NormRD= 0.000000003741 Uele= -15.442375408028 220 SCF= 17 NormRD= 0.000000001052 Uele= -15.442375412846 221 SCF= 18 NormRD= 0.000000000087 Uele= -15.442375412399 222 223******************************************************* 224 Total energy (Hartree) at MD = 2 225******************************************************* 226 227 Uele. -15.442375412399 228 229 Ukin. 41.130833498491 230 UH0. -141.995226247884 231 UH1. 0.229299927656 232 Una. -44.922103171335 233 Unl. 6.181575699165 234 Uxc0. -8.004153630766 235 Uxc1. -8.004153630766 236 Ucore. 98.190731834042 237 Uhub. 0.000000000000 238 Ucs. 0.000000000000 239 Uzs. 0.000000000000 240 Uzo. 0.000000000000 241 Uef. 0.000000000000 242 UvdW 0.000000000000 243 Utot. -57.193195721397 244 245 Note: 246 247 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 248 249 Uene: band energy 250 Ukin: kinetic energy 251 UH0: electric part of screened Coulomb energy 252 UH1: difference electron-electron Coulomb energy 253 Una: neutral atom potential energy 254 Unl: non-local potential energy 255 Uxc0: exchange-correlation energy for alpha spin 256 Uxc1: exchange-correlation energy for beta spin 257 Ucore: core-core Coulomb energy 258 Uhub: LDA+U energy 259 Ucs: constraint energy for spin orientation 260 Uzs: Zeeman term for spin magnetic moment 261 Uzo: Zeeman term for orbital magnetic moment 262 Uef: electric energy by electric field 263 UvdW: semi-empirical vdW energy 264 265 (see also PRB 72, 045121(2005) for the energy contributions) 266 267 268 269 Chemical potential (Hartree) -0.117187500000 270 271*********************************************************** 272*********************************************************** 273 SCF history at MD= 3 274*********************************************************** 275*********************************************************** 276 277 SCF= 1 NormRD= 1.000000000000 Uele= -15.494789203277 278 SCF= 2 NormRD= 0.138456329653 Uele= -15.539947128985 279 SCF= 3 NormRD= 0.026560596565 Uele= -15.537193337540 280 SCF= 4 NormRD= 0.011870149558 Uele= -15.531036696422 281 SCF= 5 NormRD= 0.008324342349 Uele= -15.526623131207 282 SCF= 6 NormRD= 0.011570270543 Uele= -15.518709385457 283 SCF= 7 NormRD= 0.001000120399 Uele= -15.521074939337 284 SCF= 8 NormRD= 0.000309712555 Uele= -15.519217424424 285 SCF= 9 NormRD= 0.000100801182 Uele= -15.519445829939 286 SCF= 10 NormRD= 0.000016637974 Uele= -15.519395584118 287 SCF= 11 NormRD= 0.000005321997 Uele= -15.519416546306 288 SCF= 12 NormRD= 0.000001191655 Uele= -15.519407846860 289 SCF= 13 NormRD= 0.000000762968 Uele= -15.519408131905 290 SCF= 14 NormRD= 0.000000078524 Uele= -15.519408567698 291 SCF= 15 NormRD= 0.000000008674 Uele= -15.519408522864 292 SCF= 16 NormRD= 0.000000001471 Uele= -15.519408526226 293 SCF= 17 NormRD= 0.000000000365 Uele= -15.519408526292 294 295******************************************************* 296 Total energy (Hartree) at MD = 3 297******************************************************* 298 299 Uele. -15.519408526292 300 301 Ukin. 41.138347001387 302 UH0. -141.947719370010 303 UH1. 0.227153452389 304 Una. -45.005369958717 305 Unl. 6.205012207978 306 Uxc0. -8.006816858705 307 Uxc1. -8.006816858705 308 Ucore. 98.200829944198 309 Uhub. 0.000000000000 310 Ucs. 0.000000000000 311 Uzs. 0.000000000000 312 Uzo. 0.000000000000 313 Uef. 0.000000000000 314 UvdW 0.000000000000 315 Utot. -57.195380440184 316 317 Note: 318 319 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 320 321 Uene: band energy 322 Ukin: kinetic energy 323 UH0: electric part of screened Coulomb energy 324 UH1: difference electron-electron Coulomb energy 325 Una: neutral atom potential energy 326 Unl: non-local potential energy 327 Uxc0: exchange-correlation energy for alpha spin 328 Uxc1: exchange-correlation energy for beta spin 329 Ucore: core-core Coulomb energy 330 Uhub: LDA+U energy 331 Ucs: constraint energy for spin orientation 332 Uzs: Zeeman term for spin magnetic moment 333 Uzo: Zeeman term for orbital magnetic moment 334 Uef: electric energy by electric field 335 UvdW: semi-empirical vdW energy 336 337 (see also PRB 72, 045121(2005) for the energy contributions) 338 339 340 341 Chemical potential (Hartree) -0.117187500000 342 343*********************************************************** 344*********************************************************** 345 SCF history at MD= 4 346*********************************************************** 347*********************************************************** 348 349 SCF= 1 NormRD= 1.000000000000 Uele= -15.444821591002 350 SCF= 2 NormRD= 0.026989428795 Uele= -15.443952556337 351 SCF= 3 NormRD= 0.008562609313 Uele= -15.443245597556 352 SCF= 4 NormRD= 0.004999101193 Uele= -15.443077740638 353 SCF= 5 NormRD= 0.005932636516 Uele= -15.441921606268 354 SCF= 6 NormRD= 0.002133588189 Uele= -15.442544772828 355 SCF= 7 NormRD= 0.000446627981 Uele= -15.443364737142 356 SCF= 8 NormRD= 0.000104799230 Uele= -15.442760927990 357 SCF= 9 NormRD= 0.000027423772 Uele= -15.442770706561 358 SCF= 10 NormRD= 0.000007992646 Uele= -15.442820379226 359 SCF= 11 NormRD= 0.000001424308 Uele= -15.442817795195 360 SCF= 12 NormRD= 0.000000230151 Uele= -15.442815158474 361 SCF= 13 NormRD= 0.000000039600 Uele= -15.442815364049 362 SCF= 14 NormRD= 0.000000006301 Uele= -15.442815318065 363 SCF= 15 NormRD= 0.000000001516 Uele= -15.442815314522 364 SCF= 16 NormRD= 0.000000000950 Uele= -15.442815316085 365 SCF= 17 NormRD= 0.000000000077 Uele= -15.442815315672 366 367******************************************************* 368 Total energy (Hartree) at MD = 4 369******************************************************* 370 371 Uele. -15.442815315672 372 373 Ukin. 41.041282153301 374 UH0. -141.567872774142 375 UH1. 0.228417903362 376 Una. -44.833759221370 377 Unl. 6.197597741810 378 Uxc0. -7.994312372430 379 Uxc1. -7.994312372430 380 Ucore. 97.726920316664 381 Uhub. 0.000000000000 382 Ucs. 0.000000000000 383 Uzs. 0.000000000000 384 Uzo. 0.000000000000 385 Uef. 0.000000000000 386 UvdW 0.000000000000 387 Utot. -57.196038625236 388 389 Note: 390 391 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 392 393 Uene: band energy 394 Ukin: kinetic energy 395 UH0: electric part of screened Coulomb energy 396 UH1: difference electron-electron Coulomb energy 397 Una: neutral atom potential energy 398 Unl: non-local potential energy 399 Uxc0: exchange-correlation energy for alpha spin 400 Uxc1: exchange-correlation energy for beta spin 401 Ucore: core-core Coulomb energy 402 Uhub: LDA+U energy 403 Ucs: constraint energy for spin orientation 404 Uzs: Zeeman term for spin magnetic moment 405 Uzo: Zeeman term for orbital magnetic moment 406 Uef: electric energy by electric field 407 UvdW: semi-empirical vdW energy 408 409 (see also PRB 72, 045121(2005) for the energy contributions) 410 411 412 413 Chemical potential (Hartree) -0.117187500000 414 415*********************************************************** 416*********************************************************** 417 SCF history at MD= 5 418*********************************************************** 419*********************************************************** 420 421 SCF= 1 NormRD= 1.000000000000 Uele= -15.508022314527 422 SCF= 2 NormRD= 0.016456305069 Uele= -15.489313328485 423 SCF= 3 NormRD= 0.004424744192 Uele= -15.492879980338 424 SCF= 4 NormRD= 0.002295039838 Uele= -15.495376665610 425 SCF= 5 NormRD= 0.003014653037 Uele= -15.501154895741 426 SCF= 6 NormRD= 0.000685087252 Uele= -15.498711977269 427 SCF= 7 NormRD= 0.000177234126 Uele= -15.498900022523 428 SCF= 8 NormRD= 0.000028638304 Uele= -15.499038659914 429 SCF= 9 NormRD= 0.000012814764 Uele= -15.499042065412 430 SCF= 10 NormRD= 0.000002277090 Uele= -15.499049584181 431 SCF= 11 NormRD= 0.000000630583 Uele= -15.499046103192 432 SCF= 12 NormRD= 0.000000050061 Uele= -15.499047380159 433 SCF= 13 NormRD= 0.000000008776 Uele= -15.499047366243 434 SCF= 14 NormRD= 0.000000001427 Uele= -15.499047374350 435 SCF= 15 NormRD= 0.000000000330 Uele= -15.499047374082 436 437******************************************************* 438 Total energy (Hartree) at MD = 5 439******************************************************* 440 441 Uele. -15.499047374082 442 443 Ukin. 41.077759701456 444 UH0. -141.724024646739 445 UH1. 0.226631767577 446 Una. -44.919478184413 447 Unl. 6.206438896265 448 Uxc0. -7.999373746539 449 Uxc1. -7.999373746539 450 Ucore. 97.934752701754 451 Uhub. 0.000000000000 452 Ucs. 0.000000000000 453 Uzs. 0.000000000000 454 Uzo. 0.000000000000 455 Uef. 0.000000000000 456 UvdW 0.000000000000 457 Utot. -57.196667257179 458 459 Note: 460 461 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 462 463 Uene: band energy 464 Ukin: kinetic energy 465 UH0: electric part of screened Coulomb energy 466 UH1: difference electron-electron Coulomb energy 467 Una: neutral atom potential energy 468 Unl: non-local potential energy 469 Uxc0: exchange-correlation energy for alpha spin 470 Uxc1: exchange-correlation energy for beta spin 471 Ucore: core-core Coulomb energy 472 Uhub: LDA+U energy 473 Ucs: constraint energy for spin orientation 474 Uzs: Zeeman term for spin magnetic moment 475 Uzo: Zeeman term for orbital magnetic moment 476 Uef: electric energy by electric field 477 UvdW: semi-empirical vdW energy 478 479 (see also PRB 72, 045121(2005) for the energy contributions) 480 481 482 483 Chemical potential (Hartree) -0.117187500000 484 485*********************************************************** 486*********************************************************** 487 SCF history at MD= 6 488*********************************************************** 489*********************************************************** 490 491 SCF= 1 NormRD= 1.000000000000 Uele= -15.414068233941 492 SCF= 2 NormRD= 0.016538062941 Uele= -15.358518858202 493 SCF= 3 NormRD= 0.006557879889 Uele= -15.370091556227 494 SCF= 4 NormRD= 0.003894498530 Uele= -15.376188838372 495 SCF= 5 NormRD= 0.002915299163 Uele= -15.385273807954 496 SCF= 6 NormRD= 0.001678893944 Uele= -15.384733583183 497 SCF= 7 NormRD= 0.000319118822 Uele= -15.384945341136 498 SCF= 8 NormRD= 0.000088226843 Uele= -15.385175788693 499 SCF= 9 NormRD= 0.000025382268 Uele= -15.385135601322 500 SCF= 10 NormRD= 0.000002987489 Uele= -15.385139215354 501 SCF= 11 NormRD= 0.000000864313 Uele= -15.385138457498 502 SCF= 12 NormRD= 0.000000145155 Uele= -15.385140103625 503 SCF= 13 NormRD= 0.000000016858 Uele= -15.385139907477 504 SCF= 14 NormRD= 0.000000003629 Uele= -15.385139932927 505 SCF= 15 NormRD= 0.000000000867 Uele= -15.385139930631 506 SCF= 16 NormRD= 0.000000000129 Uele= -15.385139929710 507 508******************************************************* 509 Total energy (Hartree) at MD = 6 510******************************************************* 511 512 Uele. -15.385139929710 513 514 Ukin. 40.972764476476 515 UH0. -141.246626828104 516 UH1. 0.228931543771 517 Una. -44.707924297002 518 Unl. 6.190555372570 519 Uxc0. -7.984238038458 520 Uxc1. -7.984238038458 521 Ucore. 97.338228309617 522 Uhub. 0.000000000000 523 Ucs. 0.000000000000 524 Uzs. 0.000000000000 525 Uzo. 0.000000000000 526 Uef. 0.000000000000 527 UvdW 0.000000000000 528 Utot. -57.192547499589 529 530 Note: 531 532 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 533 534 Uene: band energy 535 Ukin: kinetic energy 536 UH0: electric part of screened Coulomb energy 537 UH1: difference electron-electron Coulomb energy 538 Una: neutral atom potential energy 539 Unl: non-local potential energy 540 Uxc0: exchange-correlation energy for alpha spin 541 Uxc1: exchange-correlation energy for beta spin 542 Ucore: core-core Coulomb energy 543 Uhub: LDA+U energy 544 Ucs: constraint energy for spin orientation 545 Uzs: Zeeman term for spin magnetic moment 546 Uzo: Zeeman term for orbital magnetic moment 547 Uef: electric energy by electric field 548 UvdW: semi-empirical vdW energy 549 550 (see also PRB 72, 045121(2005) for the energy contributions) 551 552 553 554 Chemical potential (Hartree) -0.175781250000 555 556*********************************************************** 557*********************************************************** 558 SCF history at MD= 7 559*********************************************************** 560*********************************************************** 561 562 SCF= 1 NormRD= 1.000000000000 Uele= -15.734739809731 563 SCF= 2 NormRD= 0.042170979617 Uele= -15.669053852299 564 SCF= 3 NormRD= 0.014770478567 Uele= -15.683550360307 565 SCF= 4 NormRD= 0.006859117873 Uele= -15.690826145201 566 SCF= 5 NormRD= 0.006765073729 Uele= -15.706432658141 567 SCF= 6 NormRD= 0.002257563122 Uele= -15.703208059156 568 SCF= 7 NormRD= 0.000393986649 Uele= -15.701315183780 569 SCF= 8 NormRD= 0.000072190503 Uele= -15.701699648281 570 SCF= 9 NormRD= 0.000022213801 Uele= -15.701820747030 571 SCF= 10 NormRD= 0.000002568471 Uele= -15.701801640851 572 SCF= 11 NormRD= 0.000001120217 Uele= -15.701801722070 573 SCF= 12 NormRD= 0.000000253235 Uele= -15.701803509016 574 SCF= 13 NormRD= 0.000000053624 Uele= -15.701803303964 575 SCF= 14 NormRD= 0.000000009817 Uele= -15.701803322922 576 SCF= 15 NormRD= 0.000000000765 Uele= -15.701803319723 577 SCF= 16 NormRD= 0.000000000259 Uele= -15.701803318941 578 579******************************************************* 580 Total energy (Hartree) at MD = 7 581******************************************************* 582 583 Uele. -15.701803318941 584 585 Ukin. 41.266988906511 586 UH0. -142.276811190823 587 UH1. 0.220699763475 588 Una. -45.305598975503 589 Unl. 6.241815672588 590 Uxc0. -8.021297619158 591 Uxc1. -8.021297619158 592 Ucore. 98.728016972832 593 Uhub. 0.000000000000 594 Ucs. 0.000000000000 595 Uzs. 0.000000000000 596 Uzo. 0.000000000000 597 Uef. 0.000000000000 598 UvdW 0.000000000000 599 Utot. -57.167484089235 600 601 Note: 602 603 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 604 605 Uene: band energy 606 Ukin: kinetic energy 607 UH0: electric part of screened Coulomb energy 608 UH1: difference electron-electron Coulomb energy 609 Una: neutral atom potential energy 610 Unl: non-local potential energy 611 Uxc0: exchange-correlation energy for alpha spin 612 Uxc1: exchange-correlation energy for beta spin 613 Ucore: core-core Coulomb energy 614 Uhub: LDA+U energy 615 Ucs: constraint energy for spin orientation 616 Uzs: Zeeman term for spin magnetic moment 617 Uzo: Zeeman term for orbital magnetic moment 618 Uef: electric energy by electric field 619 UvdW: semi-empirical vdW energy 620 621 (see also PRB 72, 045121(2005) for the energy contributions) 622 623 624 625 Chemical potential (Hartree) -0.117187500000 626 627*********************************************************** 628*********************************************************** 629 SCF history at MD= 8 630*********************************************************** 631*********************************************************** 632 633 SCF= 1 NormRD= 1.000000000000 Uele= -15.382120717734 634 SCF= 2 NormRD= 0.039714773855 Uele= -15.397055727590 635 SCF= 3 NormRD= 0.006162675164 Uele= -15.394917788450 636 SCF= 4 NormRD= 0.003833273961 Uele= -15.394053608430 637 SCF= 5 NormRD= 0.006469254331 Uele= -15.389498078282 638 SCF= 6 NormRD= 0.001078033975 Uele= -15.389923621298 639 SCF= 7 NormRD= 0.000217965578 Uele= -15.391344443687 640 SCF= 8 NormRD= 0.000059454955 Uele= -15.391008708150 641 SCF= 9 NormRD= 0.000016597115 Uele= -15.390975838184 642 SCF= 10 NormRD= 0.000006951242 Uele= -15.390995127067 643 SCF= 11 NormRD= 0.000001194479 Uele= -15.390995074260 644 SCF= 12 NormRD= 0.000000186409 Uele= -15.390993377938 645 SCF= 13 NormRD= 0.000000048606 Uele= -15.390993579344 646 SCF= 14 NormRD= 0.000000003189 Uele= -15.390993538102 647 SCF= 15 NormRD= 0.000000000811 Uele= -15.390993541247 648 SCF= 16 NormRD= 0.000000000137 Uele= -15.390993540839 649 650******************************************************* 651 Total energy (Hartree) at MD = 8 652******************************************************* 653 654 Uele. -15.390993540839 655 656 Ukin. 40.965446447720 657 UH0. -141.203591364505 658 UH1. 0.228293882576 659 Una. -44.708789808209 660 Unl. 6.193727203379 661 Uxc0. -7.983831269534 662 Uxc1. -7.983831269534 663 Ucore. 97.298051604216 664 Uhub. 0.000000000000 665 Ucs. 0.000000000000 666 Uzs. 0.000000000000 667 Uzo. 0.000000000000 668 Uef. 0.000000000000 669 UvdW 0.000000000000 670 Utot. -57.194524573892 671 672 Note: 673 674 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 675 676 Uene: band energy 677 Ukin: kinetic energy 678 UH0: electric part of screened Coulomb energy 679 UH1: difference electron-electron Coulomb energy 680 Una: neutral atom potential energy 681 Unl: non-local potential energy 682 Uxc0: exchange-correlation energy for alpha spin 683 Uxc1: exchange-correlation energy for beta spin 684 Ucore: core-core Coulomb energy 685 Uhub: LDA+U energy 686 Ucs: constraint energy for spin orientation 687 Uzs: Zeeman term for spin magnetic moment 688 Uzo: Zeeman term for orbital magnetic moment 689 Uef: electric energy by electric field 690 UvdW: semi-empirical vdW energy 691 692 (see also PRB 72, 045121(2005) for the energy contributions) 693 694 695 696 Chemical potential (Hartree) -0.146484375000 697 698*********************************************************** 699*********************************************************** 700 SCF history at MD= 9 701*********************************************************** 702*********************************************************** 703 704 SCF= 1 NormRD= 1.000000000000 Uele= -15.445869197874 705 SCF= 2 NormRD= 0.021829278165 Uele= -15.444936840807 706 SCF= 3 NormRD= 0.005313854995 Uele= -15.445327630613 707 SCF= 4 NormRD= 0.002189402290 Uele= -15.445654140967 708 SCF= 5 NormRD= 0.002726329166 Uele= -15.445250879171 709 SCF= 6 NormRD= 0.000539791919 Uele= -15.445074216897 710 SCF= 7 NormRD= 0.000099885204 Uele= -15.445480545930 711 SCF= 8 NormRD= 0.000034833943 Uele= -15.445451922330 712 SCF= 9 NormRD= 0.000007665500 Uele= -15.445392987846 713 SCF= 10 NormRD= 0.000000887123 Uele= -15.445407465885 714 SCF= 11 NormRD= 0.000000311984 Uele= -15.445407660495 715 SCF= 12 NormRD= 0.000000047873 Uele= -15.445407181872 716 SCF= 13 NormRD= 0.000000006835 Uele= -15.445407236289 717 SCF= 14 NormRD= 0.000000000958 Uele= -15.445407236453 718 719******************************************************* 720 Total energy (Hartree) at MD = 9 721******************************************************* 722 723 Uele. -15.445407236453 724 725 Ukin. 41.015171058774 726 UH0. -141.445862566694 727 UH1. 0.226974452847 728 Una. -44.804855816462 729 Unl. 6.198535197169 730 Uxc0. -7.990652095822 731 Uxc1. -7.990652095822 732 Ucore. 97.593743758284 733 Uhub. 0.000000000000 734 Ucs. 0.000000000000 735 Uzs. 0.000000000000 736 Uzo. 0.000000000000 737 Uef. 0.000000000000 738 UvdW 0.000000000000 739 Utot. -57.197598107726 740 741 Note: 742 743 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 744 745 Uene: band energy 746 Ukin: kinetic energy 747 UH0: electric part of screened Coulomb energy 748 UH1: difference electron-electron Coulomb energy 749 Una: neutral atom potential energy 750 Unl: non-local potential energy 751 Uxc0: exchange-correlation energy for alpha spin 752 Uxc1: exchange-correlation energy for beta spin 753 Ucore: core-core Coulomb energy 754 Uhub: LDA+U energy 755 Ucs: constraint energy for spin orientation 756 Uzs: Zeeman term for spin magnetic moment 757 Uzo: Zeeman term for orbital magnetic moment 758 Uef: electric energy by electric field 759 UvdW: semi-empirical vdW energy 760 761 (see also PRB 72, 045121(2005) for the energy contributions) 762 763 764 765 Chemical potential (Hartree) -0.117187500000 766 767*********************************************************** 768*********************************************************** 769 SCF history at MD=10 770*********************************************************** 771*********************************************************** 772 773 SCF= 1 NormRD= 1.000000000000 Uele= -15.501139818898 774 SCF= 2 NormRD= 0.030507304706 Uele= -15.478566422705 775 SCF= 3 NormRD= 0.007268777107 Uele= -15.482545185010 776 SCF= 4 NormRD= 0.003374840021 Uele= -15.484614344459 777 SCF= 5 NormRD= 0.004507346079 Uele= -15.491030614789 778 SCF= 6 NormRD= 0.001373480292 Uele= -15.489973603323 779 SCF= 7 NormRD= 0.000193693866 Uele= -15.488787491044 780 SCF= 8 NormRD= 0.000042187843 Uele= -15.488859317247 781 SCF= 9 NormRD= 0.000014728504 Uele= -15.488966638346 782 SCF= 10 NormRD= 0.000003865083 Uele= -15.488937091845 783 SCF= 11 NormRD= 0.000000736304 Uele= -15.488939919877 784 SCF= 12 NormRD= 0.000000086326 Uele= -15.488940542491 785 SCF= 13 NormRD= 0.000000019073 Uele= -15.488940589367 786 SCF= 14 NormRD= 0.000000002630 Uele= -15.488940601010 787 SCF= 15 NormRD= 0.000000000559 Uele= -15.488940600244 788 789******************************************************* 790 Total energy (Hartree) at MD =10 791******************************************************* 792 793 Uele. -15.488940600244 794 795 Ukin. 41.069161629452 796 UH0. -141.682413105651 797 UH1. 0.225988321983 798 Una. -44.895249000662 799 Unl. 6.199810004433 800 Uxc0. -7.997118336386 801 Uxc1. -7.997118336386 802 Ucore. 97.879257209106 803 Uhub. 0.000000000000 804 Ucs. 0.000000000000 805 Uzs. 0.000000000000 806 Uzo. 0.000000000000 807 Uef. 0.000000000000 808 UvdW 0.000000000000 809 Utot. -57.197681614113 810 811 Note: 812 813 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 814 815 Uene: band energy 816 Ukin: kinetic energy 817 UH0: electric part of screened Coulomb energy 818 UH1: difference electron-electron Coulomb energy 819 Una: neutral atom potential energy 820 Unl: non-local potential energy 821 Uxc0: exchange-correlation energy for alpha spin 822 Uxc1: exchange-correlation energy for beta spin 823 Ucore: core-core Coulomb energy 824 Uhub: LDA+U energy 825 Ucs: constraint energy for spin orientation 826 Uzs: Zeeman term for spin magnetic moment 827 Uzo: Zeeman term for orbital magnetic moment 828 Uef: electric energy by electric field 829 UvdW: semi-empirical vdW energy 830 831 (see also PRB 72, 045121(2005) for the energy contributions) 832 833 834 835 Chemical potential (Hartree) -0.117187500000 836 837*********************************************************** 838*********************************************************** 839 SCF history at MD=11 840*********************************************************** 841*********************************************************** 842 843 SCF= 1 NormRD= 1.000000000000 Uele= -15.436403748732 844 SCF= 2 NormRD= 0.018483143076 Uele= -15.443120034451 845 SCF= 3 NormRD= 0.003123727599 Uele= -15.442148216563 846 SCF= 4 NormRD= 0.001692764334 Uele= -15.441818089921 847 SCF= 5 NormRD= 0.002499633797 Uele= -15.440228408232 848 SCF= 6 NormRD= 0.000397131138 Uele= -15.440080585480 849 SCF= 7 NormRD= 0.000074205779 Uele= -15.440696969324 850 SCF= 8 NormRD= 0.000025252254 Uele= -15.440567572036 851 SCF= 9 NormRD= 0.000003441007 Uele= -15.440568615370 852 SCF= 10 NormRD= 0.000000756448 Uele= -15.440573543851 853 SCF= 11 NormRD= 0.000000243631 Uele= -15.440572037057 854 SCF= 12 NormRD= 0.000000066666 Uele= -15.440572043610 855 SCF= 13 NormRD= 0.000000012550 Uele= -15.440572082779 856 SCF= 14 NormRD= 0.000000000750 Uele= -15.440572065212 857 SCF= 15 NormRD= 0.000000000301 Uele= -15.440572065441 858 859******************************************************* 860 Total energy (Hartree) at MD =11 861******************************************************* 862 863 Uele. -15.440572065441 864 865 Ukin. 41.033819938758 866 UH0. -141.545959007953 867 UH1. 0.227056742151 868 Una. -44.814731833405 869 Unl. 6.191150924290 870 Uxc0. -7.992082089243 871 Uxc1. -7.992082089243 872 Ucore. 97.695264180480 873 Uhub. 0.000000000000 874 Ucs. 0.000000000000 875 Uzs. 0.000000000000 876 Uzo. 0.000000000000 877 Uef. 0.000000000000 878 UvdW 0.000000000000 879 Utot. -57.197563234165 880 881 Note: 882 883 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 884 885 Uene: band energy 886 Ukin: kinetic energy 887 UH0: electric part of screened Coulomb energy 888 UH1: difference electron-electron Coulomb energy 889 Una: neutral atom potential energy 890 Unl: non-local potential energy 891 Uxc0: exchange-correlation energy for alpha spin 892 Uxc1: exchange-correlation energy for beta spin 893 Ucore: core-core Coulomb energy 894 Uhub: LDA+U energy 895 Ucs: constraint energy for spin orientation 896 Uzs: Zeeman term for spin magnetic moment 897 Uzo: Zeeman term for orbital magnetic moment 898 Uef: electric energy by electric field 899 UvdW: semi-empirical vdW energy 900 901 (see also PRB 72, 045121(2005) for the energy contributions) 902 903 904 905 Chemical potential (Hartree) -0.117187500000 906 907*********************************************************** 908*********************************************************** 909 SCF history at MD=12 910*********************************************************** 911*********************************************************** 912 913 SCF= 1 NormRD= 1.000000000000 Uele= -15.499738758270 914 SCF= 2 NormRD= 0.010027100059 Uele= -15.503460794669 915 SCF= 3 NormRD= 0.004673850475 Uele= -15.503330769082 916 SCF= 4 NormRD= 0.002520082934 Uele= -15.503205917605 917 SCF= 5 NormRD= 0.001272652897 Uele= -15.502323987382 918 SCF= 6 NormRD= 0.000601346419 Uele= -15.502267228213 919 SCF= 7 NormRD= 0.000168888906 Uele= -15.502479145482 920 SCF= 8 NormRD= 0.000035019234 Uele= -15.502542208336 921 SCF= 9 NormRD= 0.000003121358 Uele= -15.502503483999 922 SCF= 10 NormRD= 0.000002361395 Uele= -15.502506337023 923 SCF= 11 NormRD= 0.000000205498 Uele= -15.502504109983 924 SCF= 12 NormRD= 0.000000065003 Uele= -15.502504657622 925 SCF= 13 NormRD= 0.000000008408 Uele= -15.502504506163 926 SCF= 14 NormRD= 0.000000001105 Uele= -15.502504514248 927 SCF= 15 NormRD= 0.000000000284 Uele= -15.502504513573 928 929******************************************************* 930 Total energy (Hartree) at MD =12 931******************************************************* 932 933 Uele. -15.502504513573 934 935 Ukin. 41.093874825081 936 UH0. -141.790382700161 937 UH1. 0.225421373401 938 Una. -44.931280733404 939 Unl. 6.198374053697 940 Uxc0. -7.999885529588 941 Uxc1. -7.999885529588 942 Ucore. 98.006354221627 943 Uhub. 0.000000000000 944 Ucs. 0.000000000000 945 Uzs. 0.000000000000 946 Uzo. 0.000000000000 947 Uef. 0.000000000000 948 UvdW 0.000000000000 949 Utot. -57.197410018935 950 951 Note: 952 953 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 954 955 Uene: band energy 956 Ukin: kinetic energy 957 UH0: electric part of screened Coulomb energy 958 UH1: difference electron-electron Coulomb energy 959 Una: neutral atom potential energy 960 Unl: non-local potential energy 961 Uxc0: exchange-correlation energy for alpha spin 962 Uxc1: exchange-correlation energy for beta spin 963 Ucore: core-core Coulomb energy 964 Uhub: LDA+U energy 965 Ucs: constraint energy for spin orientation 966 Uzs: Zeeman term for spin magnetic moment 967 Uzo: Zeeman term for orbital magnetic moment 968 Uef: electric energy by electric field 969 UvdW: semi-empirical vdW energy 970 971 (see also PRB 72, 045121(2005) for the energy contributions) 972 973 974 975 Chemical potential (Hartree) -0.117187500000 976 977*********************************************************** 978*********************************************************** 979 SCF history at MD=13 980*********************************************************** 981*********************************************************** 982 983 SCF= 1 NormRD= 1.000000000000 Uele= -15.421526356225 984 SCF= 2 NormRD= 0.011113800590 Uele= -15.425865164422 985 SCF= 3 NormRD= 0.001916764499 Uele= -15.425330493334 986 SCF= 4 NormRD= 0.000869284844 Uele= -15.424676659602 987 SCF= 5 NormRD= 0.001275965291 Uele= -15.422795321518 988 SCF= 6 NormRD= 0.000297274189 Uele= -15.423536256081 989 SCF= 7 NormRD= 0.000063922304 Uele= -15.423751494735 990 SCF= 8 NormRD= 0.000013475655 Uele= -15.423641807946 991 SCF= 9 NormRD= 0.000002994413 Uele= -15.423636052918 992 SCF= 10 NormRD= 0.000001141733 Uele= -15.423641675424 993 SCF= 11 NormRD= 0.000000268973 Uele= -15.423640144899 994 SCF= 12 NormRD= 0.000000027095 Uele= -15.423640252827 995 SCF= 13 NormRD= 0.000000003192 Uele= -15.423640233353 996 SCF= 14 NormRD= 0.000000000600 Uele= -15.423640232548 997 998******************************************************* 999 Total energy (Hartree) at MD =13 1000******************************************************* 1001 1002 Uele. -15.423640232548 1003 1004 Ukin. 41.028362495920 1005 UH0. -141.513911940834 1006 UH1. 0.227403736100 1007 Una. -44.793355586958 1008 Unl. 6.186423409414 1009 Uxc0. -7.990798685948 1010 Uxc1. -7.990798685948 1011 Ucore. 97.649845287675 1012 Uhub. 0.000000000000 1013 Ucs. 0.000000000000 1014 Uzs. 0.000000000000 1015 Uzo. 0.000000000000 1016 Uef. 0.000000000000 1017 UvdW 0.000000000000 1018 Utot. -57.196829970578 1019 1020 Note: 1021 1022 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1023 1024 Uene: band energy 1025 Ukin: kinetic energy 1026 UH0: electric part of screened Coulomb energy 1027 UH1: difference electron-electron Coulomb energy 1028 Una: neutral atom potential energy 1029 Unl: non-local potential energy 1030 Uxc0: exchange-correlation energy for alpha spin 1031 Uxc1: exchange-correlation energy for beta spin 1032 Ucore: core-core Coulomb energy 1033 Uhub: LDA+U energy 1034 Ucs: constraint energy for spin orientation 1035 Uzs: Zeeman term for spin magnetic moment 1036 Uzo: Zeeman term for orbital magnetic moment 1037 Uef: electric energy by electric field 1038 UvdW: semi-empirical vdW energy 1039 1040 (see also PRB 72, 045121(2005) for the energy contributions) 1041 1042 1043 1044 Chemical potential (Hartree) -0.117187500000 1045 1046*********************************************************** 1047*********************************************************** 1048 SCF history at MD=14 1049*********************************************************** 1050*********************************************************** 1051 1052 SCF= 1 NormRD= 1.000000000000 Uele= -15.440573856164 1053 SCF= 2 NormRD= 0.003144860357 Uele= -15.442450093118 1054 SCF= 3 NormRD= 0.000457017729 Uele= -15.442097379039 1055 SCF= 4 NormRD= 0.000227002110 Uele= -15.441944526710 1056 SCF= 5 NormRD= 0.000298351222 Uele= -15.441477294347 1057 SCF= 6 NormRD= 0.000082763585 Uele= -15.441575182352 1058 SCF= 7 NormRD= 0.000013874094 Uele= -15.441627749949 1059 SCF= 8 NormRD= 0.000003442761 Uele= -15.441624606946 1060 SCF= 9 NormRD= 0.000000779422 Uele= -15.441619157566 1061 SCF= 10 NormRD= 0.000000224560 Uele= -15.441621103008 1062 SCF= 11 NormRD= 0.000000059483 Uele= -15.441620767329 1063 SCF= 12 NormRD= 0.000000006636 Uele= -15.441620728357 1064 SCF= 13 NormRD= 0.000000001003 Uele= -15.441620730776 1065 SCF= 14 NormRD= 0.000000000127 Uele= -15.441620729473 1066 SCF= 15 NormRD= 0.000000000053 Uele= -15.441620729544 1067 1068******************************************************* 1069 Total energy (Hartree) at MD =14 1070******************************************************* 1071 1072 Uele. -15.441620729544 1073 1074 Ukin. 41.043606820351 1075 UH0. -141.586724047051 1076 UH1. 0.226917581732 1077 Una. -44.824593636091 1078 Unl. 6.188614159556 1079 Uxc0. -7.992958285141 1080 Uxc1. -7.992958285141 1081 Ucore. 97.740370448078 1082 Uhub. 0.000000000000 1083 Ucs. 0.000000000000 1084 Uzs. 0.000000000000 1085 Uzo. 0.000000000000 1086 Uef. 0.000000000000 1087 UvdW 0.000000000000 1088 Utot. -57.197725243707 1089 1090 Note: 1091 1092 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1093 1094 Uene: band energy 1095 Ukin: kinetic energy 1096 UH0: electric part of screened Coulomb energy 1097 UH1: difference electron-electron Coulomb energy 1098 Una: neutral atom potential energy 1099 Unl: non-local potential energy 1100 Uxc0: exchange-correlation energy for alpha spin 1101 Uxc1: exchange-correlation energy for beta spin 1102 Ucore: core-core Coulomb energy 1103 Uhub: LDA+U energy 1104 Ucs: constraint energy for spin orientation 1105 Uzs: Zeeman term for spin magnetic moment 1106 Uzo: Zeeman term for orbital magnetic moment 1107 Uef: electric energy by electric field 1108 UvdW: semi-empirical vdW energy 1109 1110 (see also PRB 72, 045121(2005) for the energy contributions) 1111 1112 1113 1114 Chemical potential (Hartree) -0.117187500000 1115 1116*********************************************************** 1117*********************************************************** 1118 SCF history at MD=15 1119*********************************************************** 1120*********************************************************** 1121 1122 SCF= 1 NormRD= 1.000000000000 Uele= -15.453477057893 1123 SCF= 2 NormRD= 0.001198023885 Uele= -15.452760338439 1124 SCF= 3 NormRD= 0.000191092134 Uele= -15.452897508409 1125 SCF= 4 NormRD= 0.000095777341 Uele= -15.452957182614 1126 SCF= 5 NormRD= 0.000126175706 Uele= -15.453136984403 1127 SCF= 6 NormRD= 0.000029092168 Uele= -15.453100098561 1128 SCF= 7 NormRD= 0.000007025362 Uele= -15.453077926880 1129 SCF= 8 NormRD= 0.000001459992 Uele= -15.453080024922 1130 SCF= 9 NormRD= 0.000000320141 Uele= -15.453082705344 1131 SCF= 10 NormRD= 0.000000089983 Uele= -15.453081907696 1132 SCF= 11 NormRD= 0.000000026751 Uele= -15.453082044892 1133 SCF= 12 NormRD= 0.000000002564 Uele= -15.453082054265 1134 SCF= 13 NormRD= 0.000000000481 Uele= -15.453082053542 1135 1136******************************************************* 1137 Total energy (Hartree) at MD =15 1138******************************************************* 1139 1140 Uele. -15.453082053542 1141 1142 Ukin. 41.054018168401 1143 UH0. -141.633637822064 1144 UH1. 0.226607139686 1145 Una. -44.845239556558 1146 Unl. 6.189925139432 1147 Uxc0. -7.994370120096 1148 Uxc1. -7.994370120096 1149 Ucore. 97.799011351059 1150 Uhub. 0.000000000000 1151 Ucs. 0.000000000000 1152 Uzs. 0.000000000000 1153 Uzo. 0.000000000000 1154 Uef. 0.000000000000 1155 UvdW 0.000000000000 1156 Utot. -57.198055820236 1157 1158 Note: 1159 1160 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1161 1162 Uene: band energy 1163 Ukin: kinetic energy 1164 UH0: electric part of screened Coulomb energy 1165 UH1: difference electron-electron Coulomb energy 1166 Una: neutral atom potential energy 1167 Unl: non-local potential energy 1168 Uxc0: exchange-correlation energy for alpha spin 1169 Uxc1: exchange-correlation energy for beta spin 1170 Ucore: core-core Coulomb energy 1171 Uhub: LDA+U energy 1172 Ucs: constraint energy for spin orientation 1173 Uzs: Zeeman term for spin magnetic moment 1174 Uzo: Zeeman term for orbital magnetic moment 1175 Uef: electric energy by electric field 1176 UvdW: semi-empirical vdW energy 1177 1178 (see also PRB 72, 045121(2005) for the energy contributions) 1179 1180 1181 1182 Chemical potential (Hartree) -0.117187500000 1183 1184*********************************************************** 1185*********************************************************** 1186 SCF history at MD=16 1187*********************************************************** 1188*********************************************************** 1189 1190 SCF= 1 NormRD= 1.000000000000 Uele= -15.459824983308 1191 SCF= 2 NormRD= 0.000531426716 Uele= -15.460090723832 1192 SCF= 3 NormRD= 0.000084622432 Uele= -15.460040971602 1193 SCF= 4 NormRD= 0.000040416733 Uele= -15.460020575792 1194 SCF= 5 NormRD= 0.000051293201 Uele= -15.459954771328 1195 SCF= 6 NormRD= 0.000013765038 Uele= -15.459963848496 1196 SCF= 7 NormRD= 0.000002802660 Uele= -15.459975139975 1197 SCF= 8 NormRD= 0.000000634994 Uele= -15.459974630280 1198 SCF= 9 NormRD= 0.000000152376 Uele= -15.459973382816 1199 SCF= 10 NormRD= 0.000000053685 Uele= -15.459973742745 1200 SCF= 11 NormRD= 0.000000009902 Uele= -15.459973696962 1201 SCF= 12 NormRD= 0.000000001073 Uele= -15.459973685207 1202 SCF= 13 NormRD= 0.000000000204 Uele= -15.459973685826 1203 1204******************************************************* 1205 Total energy (Hartree) at MD =16 1206******************************************************* 1207 1208 Uele. -15.459973685826 1209 1210 Ukin. 41.060717284254 1211 UH0. -141.663015538441 1212 UH1. 0.226418191765 1213 Una. -44.858079131796 1214 Unl. 6.190623475897 1215 Uxc0. -7.995248202136 1216 Uxc1. -7.995248202136 1217 Ucore. 97.835658303431 1218 Uhub. 0.000000000000 1219 Ucs. 0.000000000000 1220 Uzs. 0.000000000000 1221 Uzo. 0.000000000000 1222 Uef. 0.000000000000 1223 UvdW 0.000000000000 1224 Utot. -57.198173819162 1225 1226 Note: 1227 1228 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1229 1230 Uene: band energy 1231 Ukin: kinetic energy 1232 UH0: electric part of screened Coulomb energy 1233 UH1: difference electron-electron Coulomb energy 1234 Una: neutral atom potential energy 1235 Unl: non-local potential energy 1236 Uxc0: exchange-correlation energy for alpha spin 1237 Uxc1: exchange-correlation energy for beta spin 1238 Ucore: core-core Coulomb energy 1239 Uhub: LDA+U energy 1240 Ucs: constraint energy for spin orientation 1241 Uzs: Zeeman term for spin magnetic moment 1242 Uzo: Zeeman term for orbital magnetic moment 1243 Uef: electric energy by electric field 1244 UvdW: semi-empirical vdW energy 1245 1246 (see also PRB 72, 045121(2005) for the energy contributions) 1247 1248 1249 1250 Chemical potential (Hartree) -0.117187500000 1251 1252*********************************************************** 1253*********************************************************** 1254 SCF history at MD=17 1255*********************************************************** 1256*********************************************************** 1257 1258 SCF= 1 NormRD= 1.000000000000 Uele= -15.463879905327 1259 SCF= 2 NormRD= 0.000196482969 Uele= -15.464010615660 1260 SCF= 3 NormRD= 0.000035375329 Uele= -15.463986878537 1261 SCF= 4 NormRD= 0.000018594609 Uele= -15.463976203691 1262 SCF= 5 NormRD= 0.000025128488 Uele= -15.463944149905 1263 SCF= 6 NormRD= 0.000004306341 Uele= -15.463950240592 1264 SCF= 7 NormRD= 0.000001187519 Uele= -15.463954346390 1265 SCF= 8 NormRD= 0.000000296077 Uele= -15.463953654419 1266 SCF= 9 NormRD= 0.000000053575 Uele= -15.463953266720 1267 SCF= 10 NormRD= 0.000000017814 Uele= -15.463953402336 1268 SCF= 11 NormRD= 0.000000004926 Uele= -15.463953375543 1269 SCF= 12 NormRD= 0.000000000497 Uele= -15.463953373034 1270 SCF= 13 NormRD= 0.000000000092 Uele= -15.463953373394 1271 1272******************************************************* 1273 Total energy (Hartree) at MD =17 1274******************************************************* 1275 1276 Uele. -15.463953373394 1277 1278 Ukin. 41.064923262430 1279 UH0. -141.681375356055 1280 UH1. 0.226305617435 1281 Una. -44.865795635927 1282 Unl. 6.190933405065 1283 Uxc0. -7.995780749981 1284 Uxc1. -7.995780749981 1285 Ucore. 97.858351651863 1286 Uhub. 0.000000000000 1287 Ucs. 0.000000000000 1288 Uzs. 0.000000000000 1289 Uzo. 0.000000000000 1290 Uef. 0.000000000000 1291 UvdW 0.000000000000 1292 Utot. -57.198218555152 1293 1294 Note: 1295 1296 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1297 1298 Uene: band energy 1299 Ukin: kinetic energy 1300 UH0: electric part of screened Coulomb energy 1301 UH1: difference electron-electron Coulomb energy 1302 Una: neutral atom potential energy 1303 Unl: non-local potential energy 1304 Uxc0: exchange-correlation energy for alpha spin 1305 Uxc1: exchange-correlation energy for beta spin 1306 Ucore: core-core Coulomb energy 1307 Uhub: LDA+U energy 1308 Ucs: constraint energy for spin orientation 1309 Uzs: Zeeman term for spin magnetic moment 1310 Uzo: Zeeman term for orbital magnetic moment 1311 Uef: electric energy by electric field 1312 UvdW: semi-empirical vdW energy 1313 1314 (see also PRB 72, 045121(2005) for the energy contributions) 1315 1316 1317 1318 Chemical potential (Hartree) -0.117187500000 1319 1320*********************************************************** 1321*********************************************************** 1322 SCF history at MD=18 1323*********************************************************** 1324*********************************************************** 1325 1326 SCF= 1 NormRD= 1.000000000000 Uele= -15.469556304656 1327 SCF= 2 NormRD= 0.000094254110 Uele= -15.469660045931 1328 SCF= 3 NormRD= 0.000020502979 Uele= -15.469642008201 1329 SCF= 4 NormRD= 0.000011921065 Uele= -15.469632764949 1330 SCF= 5 NormRD= 0.000017233301 Uele= -15.469607380012 1331 SCF= 6 NormRD= 0.000002821102 Uele= -15.469613829580 1332 SCF= 7 NormRD= 0.000000813499 Uele= -15.469615284319 1333 SCF= 8 NormRD= 0.000000179139 Uele= -15.469614738029 1334 SCF= 9 NormRD= 0.000000039877 Uele= -15.469614516869 1335 SCF= 10 NormRD= 0.000000008278 Uele= -15.469614605137 1336 SCF= 11 NormRD= 0.000000003002 Uele= -15.469614586221 1337 SCF= 12 NormRD= 0.000000000427 Uele= -15.469614587557 1338 SCF= 13 NormRD= 0.000000000074 Uele= -15.469614587419 1339 1340******************************************************* 1341 Total energy (Hartree) at MD =18 1342******************************************************* 1343 1344 Uele. -15.469614587419 1345 1346 Ukin. 41.071675308616 1347 UH0. -141.711014246068 1348 UH1. 0.226135731581 1349 Una. -44.877439833108 1350 Unl. 6.191143071568 1351 Uxc0. -7.996599396295 1352 Uxc1. -7.996599396295 1353 Ucore. 97.894437484533 1354 Uhub. 0.000000000000 1355 Ucs. 0.000000000000 1356 Uzs. 0.000000000000 1357 Uzo. 0.000000000000 1358 Uef. 0.000000000000 1359 UvdW 0.000000000000 1360 Utot. -57.198261275467 1361 1362 Note: 1363 1364 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1365 1366 Uene: band energy 1367 Ukin: kinetic energy 1368 UH0: electric part of screened Coulomb energy 1369 UH1: difference electron-electron Coulomb energy 1370 Una: neutral atom potential energy 1371 Unl: non-local potential energy 1372 Uxc0: exchange-correlation energy for alpha spin 1373 Uxc1: exchange-correlation energy for beta spin 1374 Ucore: core-core Coulomb energy 1375 Uhub: LDA+U energy 1376 Ucs: constraint energy for spin orientation 1377 Uzs: Zeeman term for spin magnetic moment 1378 Uzo: Zeeman term for orbital magnetic moment 1379 Uef: electric energy by electric field 1380 UvdW: semi-empirical vdW energy 1381 1382 (see also PRB 72, 045121(2005) for the energy contributions) 1383 1384 1385 1386 Chemical potential (Hartree) -0.117187500000 1387 1388*********************************************************** 1389*********************************************************** 1390 SCF history at MD=19 1391*********************************************************** 1392*********************************************************** 1393 1394 SCF= 1 NormRD= 1.000000000000 Uele= -15.468936033294 1395 SCF= 2 NormRD= 0.000286330399 Uele= -15.469103860575 1396 SCF= 3 NormRD= 0.000047034678 Uele= -15.469071480420 1397 SCF= 4 NormRD= 0.000023134774 Uele= -15.469058177524 1398 SCF= 5 NormRD= 0.000026706522 Uele= -15.469019333834 1399 SCF= 6 NormRD= 0.000006720178 Uele= -15.469027463040 1400 SCF= 7 NormRD= 0.000001603202 Uele= -15.469031568556 1401 SCF= 8 NormRD= 0.000000380632 Uele= -15.469030971488 1402 SCF= 9 NormRD= 0.000000066283 Uele= -15.469030455209 1403 SCF= 10 NormRD= 0.000000016724 Uele= -15.469030625417 1404 SCF= 11 NormRD= 0.000000005715 Uele= -15.469030589532 1405 SCF= 12 NormRD= 0.000000000806 Uele= -15.469030590356 1406 1407******************************************************* 1408 Total energy (Hartree) at MD =19 1409******************************************************* 1410 1411 Uele. -15.469030590356 1412 1413 Ukin. 41.072760194360 1414 UH0. -141.717053159220 1415 UH1. 0.226127277570 1416 Una. -44.877731729974 1417 Unl. 6.190538368240 1418 Uxc0. -7.996662157376 1419 Uxc1. -7.996662157376 1420 Ucore. 97.900395244276 1421 Uhub. 0.000000000000 1422 Ucs. 0.000000000000 1423 Uzs. 0.000000000000 1424 Uzo. 0.000000000000 1425 Uef. 0.000000000000 1426 UvdW 0.000000000000 1427 Utot. -57.198288119499 1428 1429 Note: 1430 1431 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1432 1433 Uene: band energy 1434 Ukin: kinetic energy 1435 UH0: electric part of screened Coulomb energy 1436 UH1: difference electron-electron Coulomb energy 1437 Una: neutral atom potential energy 1438 Unl: non-local potential energy 1439 Uxc0: exchange-correlation energy for alpha spin 1440 Uxc1: exchange-correlation energy for beta spin 1441 Ucore: core-core Coulomb energy 1442 Uhub: LDA+U energy 1443 Ucs: constraint energy for spin orientation 1444 Uzs: Zeeman term for spin magnetic moment 1445 Uzo: Zeeman term for orbital magnetic moment 1446 Uef: electric energy by electric field 1447 UvdW: semi-empirical vdW energy 1448 1449 (see also PRB 72, 045121(2005) for the energy contributions) 1450 1451 1452 1453 Chemical potential (Hartree) -0.117187500000 1454 1455*********************************************************** 1456*********************************************************** 1457 SCF history at MD=20 1458*********************************************************** 1459*********************************************************** 1460 1461 SCF= 1 NormRD= 1.000000000000 Uele= -15.469132845338 1462 SCF= 2 NormRD= 0.000098617179 Uele= -15.469374082635 1463 SCF= 3 NormRD= 0.000047009107 Uele= -15.469327953156 1464 SCF= 4 NormRD= 0.000026071689 Uele= -15.469302469796 1465 SCF= 5 NormRD= 0.000014844325 Uele= -15.469259112622 1466 SCF= 6 NormRD= 0.000008352483 Uele= -15.469266990677 1467 SCF= 7 NormRD= 0.000001472004 Uele= -15.469265117093 1468 SCF= 8 NormRD= 0.000000465095 Uele= -15.469263729463 1469 SCF= 9 NormRD= 0.000000087038 Uele= -15.469264015822 1470 SCF= 10 NormRD= 0.000000023824 Uele= -15.469263969684 1471 SCF= 11 NormRD= 0.000000004567 Uele= -15.469263988197 1472 SCF= 12 NormRD= 0.000000000782 Uele= -15.469263977619 1473 SCF= 13 NormRD= 0.000000000161 Uele= -15.469263979422 1474 SCF= 14 NormRD= 0.000000000024 Uele= -15.469263979195 1475 1476******************************************************* 1477 Total energy (Hartree) at MD =20 1478******************************************************* 1479 1480 Uele. -15.469263979195 1481 1482 Ukin. 41.074384295512 1483 UH0. -141.725390594183 1484 UH1. 0.226096074808 1485 Una. -44.879334238199 1486 Unl. 6.190097865029 1487 Uxc0. -7.996805878650 1488 Uxc1. -7.996805878650 1489 Ucore. 97.909444959911 1490 Uhub. 0.000000000000 1491 Ucs. 0.000000000000 1492 Uzs. 0.000000000000 1493 Uzo. 0.000000000000 1494 Uef. 0.000000000000 1495 UvdW 0.000000000000 1496 Utot. -57.198313394422 1497 1498 Note: 1499 1500 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1501 1502 Uene: band energy 1503 Ukin: kinetic energy 1504 UH0: electric part of screened Coulomb energy 1505 UH1: difference electron-electron Coulomb energy 1506 Una: neutral atom potential energy 1507 Unl: non-local potential energy 1508 Uxc0: exchange-correlation energy for alpha spin 1509 Uxc1: exchange-correlation energy for beta spin 1510 Ucore: core-core Coulomb energy 1511 Uhub: LDA+U energy 1512 Ucs: constraint energy for spin orientation 1513 Uzs: Zeeman term for spin magnetic moment 1514 Uzo: Zeeman term for orbital magnetic moment 1515 Uef: electric energy by electric field 1516 UvdW: semi-empirical vdW energy 1517 1518 (see also PRB 72, 045121(2005) for the energy contributions) 1519 1520 1521 1522 Chemical potential (Hartree) -0.117187500000 1523 1524*********************************************************** 1525*********************************************************** 1526 SCF history at MD=21 1527*********************************************************** 1528*********************************************************** 1529 1530 SCF= 1 NormRD= 1.000000000000 Uele= -15.469272636189 1531 SCF= 2 NormRD= 0.000055601645 Uele= -15.469492028790 1532 SCF= 3 NormRD= 0.000028579551 Uele= -15.469446651134 1533 SCF= 4 NormRD= 0.000017227049 Uele= -15.469421591537 1534 SCF= 5 NormRD= 0.000011407653 Uele= -15.469387238593 1535 SCF= 6 NormRD= 0.000006372482 Uele= -15.469389392650 1536 SCF= 7 NormRD= 0.000001076374 Uele= -15.469386832582 1537 SCF= 8 NormRD= 0.000000308079 Uele= -15.469385664360 1538 SCF= 9 NormRD= 0.000000089028 Uele= -15.469385893091 1539 SCF= 10 NormRD= 0.000000012220 Uele= -15.469385908846 1540 SCF= 11 NormRD= 0.000000002843 Uele= -15.469385888496 1541 SCF= 12 NormRD= 0.000000000901 Uele= -15.469385890893 1542 SCF= 13 NormRD= 0.000000000124 Uele= -15.469385890659 1543 1544******************************************************* 1545 Total energy (Hartree) at MD =21 1546******************************************************* 1547 1548 Uele. -15.469385890659 1549 1550 Ukin. 41.076143418110 1551 UH0. -141.734723617702 1552 UH1. 0.226062092106 1553 Una. -44.880929034721 1554 Unl. 6.189558394108 1555 Uxc0. -7.996954165276 1556 Uxc1. -7.996954165276 1557 Ucore. 97.919453027305 1558 Uhub. 0.000000000000 1559 Ucs. 0.000000000000 1560 Uzs. 0.000000000000 1561 Uzo. 0.000000000000 1562 Uef. 0.000000000000 1563 UvdW 0.000000000000 1564 Utot. -57.198344051347 1565 1566 Note: 1567 1568 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1569 1570 Uene: band energy 1571 Ukin: kinetic energy 1572 UH0: electric part of screened Coulomb energy 1573 UH1: difference electron-electron Coulomb energy 1574 Una: neutral atom potential energy 1575 Unl: non-local potential energy 1576 Uxc0: exchange-correlation energy for alpha spin 1577 Uxc1: exchange-correlation energy for beta spin 1578 Ucore: core-core Coulomb energy 1579 Uhub: LDA+U energy 1580 Ucs: constraint energy for spin orientation 1581 Uzs: Zeeman term for spin magnetic moment 1582 Uzo: Zeeman term for orbital magnetic moment 1583 Uef: electric energy by electric field 1584 UvdW: semi-empirical vdW energy 1585 1586 (see also PRB 72, 045121(2005) for the energy contributions) 1587 1588 1589 1590 Chemical potential (Hartree) -0.117187500000 1591 1592*********************************************************** 1593*********************************************************** 1594 SCF history at MD=22 1595*********************************************************** 1596*********************************************************** 1597 1598 SCF= 1 NormRD= 1.000000000000 Uele= -15.511504167049 1599 SCF= 2 NormRD= 0.039893497088 Uele= -15.424098246637 1600 SCF= 3 NormRD= 0.021360957289 Uele= -15.448383887679 1601 SCF= 4 NormRD= 0.013056482218 Uele= -15.460053541676 1602 SCF= 5 NormRD= 0.004234160873 Uele= -15.468785599351 1603 SCF= 6 NormRD= 0.002642962874 Uele= -15.471239562799 1604 SCF= 7 NormRD= 0.001388164490 Uele= -15.472040526653 1605 SCF= 8 NormRD= 0.000220605506 Uele= -15.472040110149 1606 SCF= 9 NormRD= 0.000060454440 Uele= -15.472124364562 1607 SCF= 10 NormRD= 0.000018160302 Uele= -15.472088538755 1608 SCF= 11 NormRD= 0.000004901768 Uele= -15.472069959069 1609 SCF= 12 NormRD= 0.000000572044 Uele= -15.472079382686 1610 SCF= 13 NormRD= 0.000000071213 Uele= -15.472078005139 1611 SCF= 14 NormRD= 0.000000015700 Uele= -15.472078089052 1612 SCF= 15 NormRD= 0.000000002280 Uele= -15.472078069243 1613 SCF= 16 NormRD= 0.000000000557 Uele= -15.472078068258 1614 1615******************************************************* 1616 Total energy (Hartree) at MD =22 1617******************************************************* 1618 1619 Uele. -15.472078068258 1620 1621 Ukin. 41.122349447304 1622 UH0. -142.016203790353 1623 UH1. 0.224791343748 1624 Una. -44.918507827475 1625 Unl. 6.173686664628 1626 Uxc0. -8.000494181515 1627 Uxc1. -8.000494181515 1628 Ucore. 98.216008705135 1629 Uhub. 0.000000000000 1630 Ucs. 0.000000000000 1631 Uzs. 0.000000000000 1632 Uzo. 0.000000000000 1633 Uef. 0.000000000000 1634 UvdW 0.000000000000 1635 Utot. -57.198863820042 1636 1637 Note: 1638 1639 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1640 1641 Uene: band energy 1642 Ukin: kinetic energy 1643 UH0: electric part of screened Coulomb energy 1644 UH1: difference electron-electron Coulomb energy 1645 Una: neutral atom potential energy 1646 Unl: non-local potential energy 1647 Uxc0: exchange-correlation energy for alpha spin 1648 Uxc1: exchange-correlation energy for beta spin 1649 Ucore: core-core Coulomb energy 1650 Uhub: LDA+U energy 1651 Ucs: constraint energy for spin orientation 1652 Uzs: Zeeman term for spin magnetic moment 1653 Uzo: Zeeman term for orbital magnetic moment 1654 Uef: electric energy by electric field 1655 UvdW: semi-empirical vdW energy 1656 1657 (see also PRB 72, 045121(2005) for the energy contributions) 1658 1659 1660 1661 Chemical potential (Hartree) -0.117187500000 1662 1663*********************************************************** 1664*********************************************************** 1665 SCF history at MD=23 1666*********************************************************** 1667*********************************************************** 1668 1669 SCF= 1 NormRD= 1.000000000000 Uele= -15.475244229176 1670 SCF= 2 NormRD= 0.003823524898 Uele= -15.469097834775 1671 SCF= 3 NormRD= 0.001969711746 Uele= -15.471118099202 1672 SCF= 4 NormRD= 0.001163363414 Uele= -15.471994963112 1673 SCF= 5 NormRD= 0.000549897707 Uele= -15.472236052490 1674 SCF= 6 NormRD= 0.000358444925 Uele= -15.472722720911 1675 SCF= 7 NormRD= 0.000092831924 Uele= -15.472717829197 1676 SCF= 8 NormRD= 0.000019885507 Uele= -15.472701617753 1677 SCF= 9 NormRD= 0.000004537716 Uele= -15.472707900000 1678 SCF= 10 NormRD= 0.000001759513 Uele= -15.472707654874 1679 SCF= 11 NormRD= 0.000000270423 Uele= -15.472706284101 1680 SCF= 12 NormRD= 0.000000040309 Uele= -15.472706797835 1681 SCF= 13 NormRD= 0.000000006923 Uele= -15.472706685443 1682 SCF= 14 NormRD= 0.000000001130 Uele= -15.472706700696 1683 SCF= 15 NormRD= 0.000000000151 Uele= -15.472706699007 1684 SCF= 16 NormRD= 0.000000000067 Uele= -15.472706698835 1685 1686******************************************************* 1687 Total energy (Hartree) at MD =23 1688******************************************************* 1689 1690 Uele. -15.472706698835 1691 1692 Ukin. 41.125768304415 1693 UH0. -142.030669281840 1694 UH1. 0.224780741889 1695 Una. -44.922362820535 1696 Unl. 6.172801696165 1697 Uxc0. -8.000780928000 1698 Uxc1. -8.000780928000 1699 Ucore. 98.232359605147 1700 Uhub. 0.000000000000 1701 Ucs. 0.000000000000 1702 Uzs. 0.000000000000 1703 Uzo. 0.000000000000 1704 Uef. 0.000000000000 1705 UvdW 0.000000000000 1706 Utot. -57.198883610758 1707 1708 Note: 1709 1710 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1711 1712 Uene: band energy 1713 Ukin: kinetic energy 1714 UH0: electric part of screened Coulomb energy 1715 UH1: difference electron-electron Coulomb energy 1716 Una: neutral atom potential energy 1717 Unl: non-local potential energy 1718 Uxc0: exchange-correlation energy for alpha spin 1719 Uxc1: exchange-correlation energy for beta spin 1720 Ucore: core-core Coulomb energy 1721 Uhub: LDA+U energy 1722 Ucs: constraint energy for spin orientation 1723 Uzs: Zeeman term for spin magnetic moment 1724 Uzo: Zeeman term for orbital magnetic moment 1725 Uef: electric energy by electric field 1726 UvdW: semi-empirical vdW energy 1727 1728 (see also PRB 72, 045121(2005) for the energy contributions) 1729 1730 1731 1732 Chemical potential (Hartree) -0.117187500000 1733 1734*********************************************************** 1735*********************************************************** 1736 SCF history at MD=24 1737*********************************************************** 1738*********************************************************** 1739 1740 SCF= 1 NormRD= 1.000000000000 Uele= -15.487559536887 1741 SCF= 2 NormRD= 0.021770648856 Uele= -15.460677494980 1742 SCF= 3 NormRD= 0.010123424045 Uele= -15.470789386841 1743 SCF= 4 NormRD= 0.005850388517 Uele= -15.474856285698 1744 SCF= 5 NormRD= 0.003830965031 Uele= -15.475022501967 1745 SCF= 6 NormRD= 0.003113517762 Uele= -15.477046317065 1746 SCF= 7 NormRD= 0.000272402136 Uele= -15.477715296834 1747 SCF= 8 NormRD= 0.000087565908 Uele= -15.477485719404 1748 SCF= 9 NormRD= 0.000017142138 Uele= -15.477529028147 1749 SCF= 10 NormRD= 0.000008680852 Uele= -15.477530970614 1750 SCF= 11 NormRD= 0.000001315875 Uele= -15.477526761403 1751 SCF= 12 NormRD= 0.000000179032 Uele= -15.477527467192 1752 SCF= 13 NormRD= 0.000000035368 Uele= -15.477527079798 1753 SCF= 14 NormRD= 0.000000007767 Uele= -15.477527184884 1754 SCF= 15 NormRD= 0.000000001621 Uele= -15.477527168005 1755 SCF= 16 NormRD= 0.000000000160 Uele= -15.477527169681 1756 SCF= 17 NormRD= 0.000000000097 Uele= -15.477527169606 1757 1758******************************************************* 1759 Total energy (Hartree) at MD =24 1760******************************************************* 1761 1762 Uele. -15.477527169606 1763 1764 Ukin. 41.140618249453 1765 UH0. -142.089580777114 1766 UH1. 0.224957412666 1767 Una. -44.942025402249 1768 Unl. 6.169597886652 1769 Uxc0. -8.002135505323 1770 Uxc1. -8.002135505323 1771 Ucore. 98.301700893450 1772 Uhub. 0.000000000000 1773 Ucs. 0.000000000000 1774 Uzs. 0.000000000000 1775 Uzo. 0.000000000000 1776 Uef. 0.000000000000 1777 UvdW 0.000000000000 1778 Utot. -57.199002747789 1779 1780 Note: 1781 1782 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1783 1784 Uene: band energy 1785 Ukin: kinetic energy 1786 UH0: electric part of screened Coulomb energy 1787 UH1: difference electron-electron Coulomb energy 1788 Una: neutral atom potential energy 1789 Unl: non-local potential energy 1790 Uxc0: exchange-correlation energy for alpha spin 1791 Uxc1: exchange-correlation energy for beta spin 1792 Ucore: core-core Coulomb energy 1793 Uhub: LDA+U energy 1794 Ucs: constraint energy for spin orientation 1795 Uzs: Zeeman term for spin magnetic moment 1796 Uzo: Zeeman term for orbital magnetic moment 1797 Uef: electric energy by electric field 1798 UvdW: semi-empirical vdW energy 1799 1800 (see also PRB 72, 045121(2005) for the energy contributions) 1801 1802 1803 1804 Chemical potential (Hartree) -0.117187500000 1805 1806*********************************************************** 1807*********************************************************** 1808 SCF history at MD=25 1809*********************************************************** 1810*********************************************************** 1811 1812 SCF= 1 NormRD= 1.000000000000 Uele= -15.475396323663 1813 SCF= 2 NormRD= 0.007476338058 Uele= -15.484118406812 1814 SCF= 3 NormRD= 0.002560994225 Uele= -15.481084093699 1815 SCF= 4 NormRD= 0.001311623655 Uele= -15.479895603623 1816 SCF= 5 NormRD= 0.001252454521 Uele= -15.479241366756 1817 SCF= 6 NormRD= 0.000600371238 Uele= -15.479256303227 1818 SCF= 7 NormRD= 0.000044708523 Uele= -15.478916802191 1819 SCF= 8 NormRD= 0.000013244115 Uele= -15.478997177199 1820 SCF= 9 NormRD= 0.000005212153 Uele= -15.478995997340 1821 SCF= 10 NormRD= 0.000001542829 Uele= -15.478993549963 1822 SCF= 11 NormRD= 0.000000181300 Uele= -15.478993515365 1823 SCF= 12 NormRD= 0.000000032373 Uele= -15.478993772028 1824 SCF= 13 NormRD= 0.000000005598 Uele= -15.478993725018 1825 SCF= 14 NormRD= 0.000000000929 Uele= -15.478993739787 1826 SCF= 15 NormRD= 0.000000000226 Uele= -15.478993739373 1827 1828******************************************************* 1829 Total energy (Hartree) at MD =25 1830******************************************************* 1831 1832 Uele. -15.478993739373 1833 1834 Ukin. 41.148001796749 1835 UH0. -142.151942395961 1836 UH1. 0.225123511298 1837 Una. -44.949023524563 1838 Unl. 6.165980121850 1839 Uxc0. -8.002609259294 1840 Uxc1. -8.002609259294 1841 Ucore. 98.367931878634 1842 Uhub. 0.000000000000 1843 Ucs. 0.000000000000 1844 Uzs. 0.000000000000 1845 Uzo. 0.000000000000 1846 Uef. 0.000000000000 1847 UvdW 0.000000000000 1848 Utot. -57.199147130581 1849 1850 Note: 1851 1852 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1853 1854 Uene: band energy 1855 Ukin: kinetic energy 1856 UH0: electric part of screened Coulomb energy 1857 UH1: difference electron-electron Coulomb energy 1858 Una: neutral atom potential energy 1859 Unl: non-local potential energy 1860 Uxc0: exchange-correlation energy for alpha spin 1861 Uxc1: exchange-correlation energy for beta spin 1862 Ucore: core-core Coulomb energy 1863 Uhub: LDA+U energy 1864 Ucs: constraint energy for spin orientation 1865 Uzs: Zeeman term for spin magnetic moment 1866 Uzo: Zeeman term for orbital magnetic moment 1867 Uef: electric energy by electric field 1868 UvdW: semi-empirical vdW energy 1869 1870 (see also PRB 72, 045121(2005) for the energy contributions) 1871 1872 1873 1874 Chemical potential (Hartree) -0.117187500000 1875 1876*********************************************************** 1877*********************************************************** 1878 SCF history at MD=26 1879*********************************************************** 1880*********************************************************** 1881 1882 SCF= 1 NormRD= 1.000000000000 Uele= -15.486538256976 1883 SCF= 2 NormRD= 0.007240594294 Uele= -15.478685019392 1884 SCF= 3 NormRD= 0.001601729653 Uele= -15.480370885634 1885 SCF= 4 NormRD= 0.000926790230 Uele= -15.481173797196 1886 SCF= 5 NormRD= 0.001229823793 Uele= -15.482909991377 1887 SCF= 6 NormRD= 0.000274945497 Uele= -15.482100604171 1888 SCF= 7 NormRD= 0.000090897005 Uele= -15.482275347017 1889 SCF= 8 NormRD= 0.000006795571 Uele= -15.482373334561 1890 SCF= 9 NormRD= 0.000001736419 Uele= -15.482359750099 1891 SCF= 10 NormRD= 0.000000856256 Uele= -15.482363290399 1892 SCF= 11 NormRD= 0.000000102519 Uele= -15.482362589620 1893 SCF= 12 NormRD= 0.000000032831 Uele= -15.482362535627 1894 SCF= 13 NormRD= 0.000000005045 Uele= -15.482362554487 1895 SCF= 14 NormRD= 0.000000000796 Uele= -15.482362556399 1896 SCF= 15 NormRD= 0.000000000126 Uele= -15.482362556222 1897 1898******************************************************* 1899 Total energy (Hartree) at MD =26 1900******************************************************* 1901 1902 Uele. -15.482362556222 1903 1904 Ukin. 41.152340880541 1905 UH0. -142.241682130307 1906 UH1. 0.225154469336 1907 Una. -44.953449084631 1908 Unl. 6.163482539662 1909 Uxc0. -8.002887113257 1910 Uxc1. -8.002887113257 1911 Ucore. 98.460629766867 1912 Uhub. 0.000000000000 1913 Ucs. 0.000000000000 1914 Uzs. 0.000000000000 1915 Uzo. 0.000000000000 1916 Uef. 0.000000000000 1917 UvdW 0.000000000000 1918 Utot. -57.199297785047 1919 1920 Note: 1921 1922 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1923 1924 Uene: band energy 1925 Ukin: kinetic energy 1926 UH0: electric part of screened Coulomb energy 1927 UH1: difference electron-electron Coulomb energy 1928 Una: neutral atom potential energy 1929 Unl: non-local potential energy 1930 Uxc0: exchange-correlation energy for alpha spin 1931 Uxc1: exchange-correlation energy for beta spin 1932 Ucore: core-core Coulomb energy 1933 Uhub: LDA+U energy 1934 Ucs: constraint energy for spin orientation 1935 Uzs: Zeeman term for spin magnetic moment 1936 Uzo: Zeeman term for orbital magnetic moment 1937 Uef: electric energy by electric field 1938 UvdW: semi-empirical vdW energy 1939 1940 (see also PRB 72, 045121(2005) for the energy contributions) 1941 1942 1943 1944 Chemical potential (Hartree) -0.117187500000 1945 1946*********************************************************** 1947*********************************************************** 1948 SCF history at MD=27 1949*********************************************************** 1950*********************************************************** 1951 1952 SCF= 1 NormRD= 1.000000000000 Uele= -15.481295951424 1953 SCF= 2 NormRD= 0.014843633397 Uele= -15.478816184083 1954 SCF= 3 NormRD= 0.002552086882 Uele= -15.478805388265 1955 SCF= 4 NormRD= 0.001259039967 Uele= -15.479052856826 1956 SCF= 5 NormRD= 0.001447572179 Uele= -15.479587748753 1957 SCF= 6 NormRD= 0.000476564890 Uele= -15.479061698516 1958 SCF= 7 NormRD= 0.000073187023 Uele= -15.479485965260 1959 SCF= 8 NormRD= 0.000021293786 Uele= -15.479354072752 1960 SCF= 9 NormRD= 0.000005880810 Uele= -15.479369829923 1961 SCF= 10 NormRD= 0.000002177359 Uele= -15.479376636041 1962 SCF= 11 NormRD= 0.000000382128 Uele= -15.479374380884 1963 SCF= 12 NormRD= 0.000000075054 Uele= -15.479373751702 1964 SCF= 13 NormRD= 0.000000009341 Uele= -15.479373819621 1965 SCF= 14 NormRD= 0.000000001458 Uele= -15.479373804244 1966 SCF= 15 NormRD= 0.000000000407 Uele= -15.479373801983 1967 SCF= 16 NormRD= 0.000000000030 Uele= -15.479373802152 1968 1969******************************************************* 1970 Total energy (Hartree) at MD =27 1971******************************************************* 1972 1973 Uele. -15.479373802152 1974 1975 Ukin. 41.145952822356 1976 UH0. -142.251899272173 1977 UH1. 0.225337305686 1978 Una. -44.944286518324 1979 Unl. 6.164112782700 1980 Uxc0. -8.002284648058 1981 Uxc1. -8.002284648058 1982 Ucore. 98.465971241588 1983 Uhub. 0.000000000000 1984 Ucs. 0.000000000000 1985 Uzs. 0.000000000000 1986 Uzo. 0.000000000000 1987 Uef. 0.000000000000 1988 UvdW 0.000000000000 1989 Utot. -57.199380934284 1990 1991 Note: 1992 1993 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1994 1995 Uene: band energy 1996 Ukin: kinetic energy 1997 UH0: electric part of screened Coulomb energy 1998 UH1: difference electron-electron Coulomb energy 1999 Una: neutral atom potential energy 2000 Unl: non-local potential energy 2001 Uxc0: exchange-correlation energy for alpha spin 2002 Uxc1: exchange-correlation energy for beta spin 2003 Ucore: core-core Coulomb energy 2004 Uhub: LDA+U energy 2005 Ucs: constraint energy for spin orientation 2006 Uzs: Zeeman term for spin magnetic moment 2007 Uzo: Zeeman term for orbital magnetic moment 2008 Uef: electric energy by electric field 2009 UvdW: semi-empirical vdW energy 2010 2011 (see also PRB 72, 045121(2005) for the energy contributions) 2012 2013 2014 2015 Chemical potential (Hartree) -0.117187500000 2016 2017*********************************************************** 2018*********************************************************** 2019 SCF history at MD=28 2020*********************************************************** 2021*********************************************************** 2022 2023 SCF= 1 NormRD= 1.000000000000 Uele= -15.481174649141 2024 SCF= 2 NormRD= 0.003688147565 Uele= -15.480899454919 2025 SCF= 3 NormRD= 0.001894174292 Uele= -15.479819915263 2026 SCF= 4 NormRD= 0.001096164652 Uele= -15.479503271995 2027 SCF= 5 NormRD= 0.000512735271 Uele= -15.480541707573 2028 SCF= 6 NormRD= 0.000238944447 Uele= -15.479769298154 2029 SCF= 7 NormRD= 0.000097692235 Uele= -15.479743575886 2030 SCF= 8 NormRD= 0.000021412149 Uele= -15.479812005517 2031 SCF= 9 NormRD= 0.000006752577 Uele= -15.479822308723 2032 SCF= 10 NormRD= 0.000001009625 Uele= -15.479815501053 2033 SCF= 11 NormRD= 0.000000261541 Uele= -15.479814855581 2034 SCF= 12 NormRD= 0.000000043323 Uele= -15.479815281789 2035 SCF= 13 NormRD= 0.000000006437 Uele= -15.479815192259 2036 SCF= 14 NormRD= 0.000000000764 Uele= -15.479815199355 2037 SCF= 15 NormRD= 0.000000000294 Uele= -15.479815198548 2038 2039******************************************************* 2040 Total energy (Hartree) at MD =28 2041******************************************************* 2042 2043 Uele. -15.479815198548 2044 2045 Ukin. 41.141829628152 2046 UH0. -142.274377926314 2047 UH1. 0.225167829160 2048 Una. -44.939384614090 2049 Unl. 6.165528839630 2050 Uxc0. -8.001981552865 2051 Uxc1. -8.001981552865 2052 Ucore. 98.485749956800 2053 Uhub. 0.000000000000 2054 Ucs. 0.000000000000 2055 Uzs. 0.000000000000 2056 Uzo. 0.000000000000 2057 Uef. 0.000000000000 2058 UvdW 0.000000000000 2059 Utot. -57.199449392391 2060 2061 Note: 2062 2063 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2064 2065 Uene: band energy 2066 Ukin: kinetic energy 2067 UH0: electric part of screened Coulomb energy 2068 UH1: difference electron-electron Coulomb energy 2069 Una: neutral atom potential energy 2070 Unl: non-local potential energy 2071 Uxc0: exchange-correlation energy for alpha spin 2072 Uxc1: exchange-correlation energy for beta spin 2073 Ucore: core-core Coulomb energy 2074 Uhub: LDA+U energy 2075 Ucs: constraint energy for spin orientation 2076 Uzs: Zeeman term for spin magnetic moment 2077 Uzo: Zeeman term for orbital magnetic moment 2078 Uef: electric energy by electric field 2079 UvdW: semi-empirical vdW energy 2080 2081 (see also PRB 72, 045121(2005) for the energy contributions) 2082 2083 2084 2085 Chemical potential (Hartree) -0.117187500000 2086 2087*********************************************************** 2088*********************************************************** 2089 SCF history at MD=29 2090*********************************************************** 2091*********************************************************** 2092 2093 SCF= 1 NormRD= 1.000000000000 Uele= -15.477193578241 2094 SCF= 2 NormRD= 0.007772249945 Uele= -15.479944253934 2095 SCF= 3 NormRD= 0.002261733274 Uele= -15.478579137471 2096 SCF= 4 NormRD= 0.001389976292 Uele= -15.478017936458 2097 SCF= 5 NormRD= 0.001987432738 Uele= -15.477445706770 2098 SCF= 6 NormRD= 0.000384892742 Uele= -15.477763678025 2099 SCF= 7 NormRD= 0.000077332564 Uele= -15.477508584311 2100 SCF= 8 NormRD= 0.000034492435 Uele= -15.477480317718 2101 SCF= 9 NormRD= 0.000003889683 Uele= -15.477491957496 2102 SCF= 10 NormRD= 0.000000963442 Uele= -15.477500424797 2103 SCF= 11 NormRD= 0.000000377740 Uele= -15.477497704350 2104 SCF= 12 NormRD= 0.000000100641 Uele= -15.477498043143 2105 SCF= 13 NormRD= 0.000000011706 Uele= -15.477498059243 2106 SCF= 14 NormRD= 0.000000001887 Uele= -15.477498047091 2107 SCF= 15 NormRD= 0.000000000332 Uele= -15.477498047127 2108 2109******************************************************* 2110 Total energy (Hartree) at MD =29 2111******************************************************* 2112 2113 Uele. -15.477498047127 2114 2115 Ukin. 41.134012845152 2116 UH0. -142.292962852933 2117 UH1. 0.224991163597 2118 Una. -44.927386558105 2119 Unl. 6.166294647769 2120 Uxc0. -8.001123312220 2121 Uxc1. -8.001123312220 2122 Ucore. 98.497768950900 2123 Uhub. 0.000000000000 2124 Ucs. 0.000000000000 2125 Uzs. 0.000000000000 2126 Uzo. 0.000000000000 2127 Uef. 0.000000000000 2128 UvdW 0.000000000000 2129 Utot. -57.199528428060 2130 2131 Note: 2132 2133 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2134 2135 Uene: band energy 2136 Ukin: kinetic energy 2137 UH0: electric part of screened Coulomb energy 2138 UH1: difference electron-electron Coulomb energy 2139 Una: neutral atom potential energy 2140 Unl: non-local potential energy 2141 Uxc0: exchange-correlation energy for alpha spin 2142 Uxc1: exchange-correlation energy for beta spin 2143 Ucore: core-core Coulomb energy 2144 Uhub: LDA+U energy 2145 Ucs: constraint energy for spin orientation 2146 Uzs: Zeeman term for spin magnetic moment 2147 Uzo: Zeeman term for orbital magnetic moment 2148 Uef: electric energy by electric field 2149 UvdW: semi-empirical vdW energy 2150 2151 (see also PRB 72, 045121(2005) for the energy contributions) 2152 2153 2154 2155 Chemical potential (Hartree) -0.117187500000 2156 2157*********************************************************** 2158*********************************************************** 2159 SCF history at MD=30 2160*********************************************************** 2161*********************************************************** 2162 2163 SCF= 1 NormRD= 1.000000000000 Uele= -15.474843952685 2164 SCF= 2 NormRD= 0.009192279395 Uele= -15.475295978562 2165 SCF= 3 NormRD= 0.002352723675 Uele= -15.476447800361 2166 SCF= 4 NormRD= 0.001196780260 Uele= -15.476604164336 2167 SCF= 5 NormRD= 0.001557096863 Uele= -15.475549338345 2168 SCF= 6 NormRD= 0.000464064831 Uele= -15.475749903486 2169 SCF= 7 NormRD= 0.000071267018 Uele= -15.476258227299 2170 SCF= 8 NormRD= 0.000024355865 Uele= -15.476128160572 2171 SCF= 9 NormRD= 0.000006161468 Uele= -15.476105378232 2172 SCF= 10 NormRD= 0.000000614807 Uele= -15.476115698548 2173 SCF= 11 NormRD= 0.000000195218 Uele= -15.476115110789 2174 SCF= 12 NormRD= 0.000000047691 Uele= -15.476115288634 2175 SCF= 13 NormRD= 0.000000003932 Uele= -15.476115253810 2176 SCF= 14 NormRD= 0.000000000611 Uele= -15.476115253428 2177 2178******************************************************* 2179 Total energy (Hartree) at MD =30 2180******************************************************* 2181 2182 Uele. -15.476115253428 2183 2184 Ukin. 41.121042408594 2185 UH0. -142.306309428055 2186 UH1. 0.224831828352 2187 Una. -44.910650456602 2188 Unl. 6.168040721801 2189 Uxc0. -7.999733320945 2190 Uxc1. -7.999733320945 2191 Ucore. 98.502847063184 2192 Uhub. 0.000000000000 2193 Ucs. 0.000000000000 2194 Uzs. 0.000000000000 2195 Uzo. 0.000000000000 2196 Uef. 0.000000000000 2197 UvdW 0.000000000000 2198 Utot. -57.199664504616 2199 2200 Note: 2201 2202 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2203 2204 Uene: band energy 2205 Ukin: kinetic energy 2206 UH0: electric part of screened Coulomb energy 2207 UH1: difference electron-electron Coulomb energy 2208 Una: neutral atom potential energy 2209 Unl: non-local potential energy 2210 Uxc0: exchange-correlation energy for alpha spin 2211 Uxc1: exchange-correlation energy for beta spin 2212 Ucore: core-core Coulomb energy 2213 Uhub: LDA+U energy 2214 Ucs: constraint energy for spin orientation 2215 Uzs: Zeeman term for spin magnetic moment 2216 Uzo: Zeeman term for orbital magnetic moment 2217 Uef: electric energy by electric field 2218 UvdW: semi-empirical vdW energy 2219 2220 (see also PRB 72, 045121(2005) for the energy contributions) 2221 2222 2223 2224 Chemical potential (Hartree) -0.117187500000 2225 2226*********************************************************** 2227*********************************************************** 2228 SCF history at MD=31 2229*********************************************************** 2230*********************************************************** 2231 2232 SCF= 1 NormRD= 1.000000000000 Uele= -15.477763103310 2233 SCF= 2 NormRD= 0.005650219377 Uele= -15.470028416293 2234 SCF= 3 NormRD= 0.003567359579 Uele= -15.473013502628 2235 SCF= 4 NormRD= 0.002450889475 Uele= -15.474462946654 2236 SCF= 5 NormRD= 0.001633271917 Uele= -15.473801382047 2237 SCF= 6 NormRD= 0.000704023254 Uele= -15.475301455679 2238 SCF= 7 NormRD= 0.000128579261 Uele= -15.475743354360 2239 SCF= 8 NormRD= 0.000041167401 Uele= -15.475782503136 2240 SCF= 9 NormRD= 0.000008962652 Uele= -15.475776295869 2241 SCF= 10 NormRD= 0.000003059314 Uele= -15.475769574820 2242 SCF= 11 NormRD= 0.000000957868 Uele= -15.475770029106 2243 SCF= 12 NormRD= 0.000000103667 Uele= -15.475771150393 2244 SCF= 13 NormRD= 0.000000013857 Uele= -15.475771005367 2245 SCF= 14 NormRD= 0.000000001498 Uele= -15.475771018452 2246 SCF= 15 NormRD= 0.000000000227 Uele= -15.475771017857 2247 2248******************************************************* 2249 Total energy (Hartree) at MD =31 2250******************************************************* 2251 2252 Uele. -15.475771017857 2253 2254 Ukin. 41.107833609197 2255 UH0. -142.336054937423 2256 UH1. 0.224714698180 2257 Una. -44.891751185206 2258 Unl. 6.167717059399 2259 Uxc0. -7.998112794998 2260 Uxc1. -7.998112794998 2261 Ucore. 98.523958689148 2262 Uhub. 0.000000000000 2263 Ucs. 0.000000000000 2264 Uzs. 0.000000000000 2265 Uzo. 0.000000000000 2266 Uef. 0.000000000000 2267 UvdW 0.000000000000 2268 Utot. -57.199807656700 2269 2270 Note: 2271 2272 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2273 2274 Uene: band energy 2275 Ukin: kinetic energy 2276 UH0: electric part of screened Coulomb energy 2277 UH1: difference electron-electron Coulomb energy 2278 Una: neutral atom potential energy 2279 Unl: non-local potential energy 2280 Uxc0: exchange-correlation energy for alpha spin 2281 Uxc1: exchange-correlation energy for beta spin 2282 Ucore: core-core Coulomb energy 2283 Uhub: LDA+U energy 2284 Ucs: constraint energy for spin orientation 2285 Uzs: Zeeman term for spin magnetic moment 2286 Uzo: Zeeman term for orbital magnetic moment 2287 Uef: electric energy by electric field 2288 UvdW: semi-empirical vdW energy 2289 2290 (see also PRB 72, 045121(2005) for the energy contributions) 2291 2292 2293 2294 Chemical potential (Hartree) -0.117187500000 2295 2296*********************************************************** 2297*********************************************************** 2298 SCF history at MD=32 2299*********************************************************** 2300*********************************************************** 2301 2302 SCF= 1 NormRD= 1.000000000000 Uele= -15.487228717956 2303 SCF= 2 NormRD= 0.009969689448 Uele= -15.476919028268 2304 SCF= 3 NormRD= 0.004321138575 Uele= -15.481410283344 2305 SCF= 4 NormRD= 0.002248897555 Uele= -15.483257950064 2306 SCF= 5 NormRD= 0.001307020059 Uele= -15.483911716773 2307 SCF= 6 NormRD= 0.001132891799 Uele= -15.484320577385 2308 SCF= 7 NormRD= 0.000128499637 Uele= -15.484634084378 2309 SCF= 8 NormRD= 0.000046192685 Uele= -15.484596301014 2310 SCF= 9 NormRD= 0.000012651853 Uele= -15.484548798257 2311 SCF= 10 NormRD= 0.000002299014 Uele= -15.484561658048 2312 SCF= 11 NormRD= 0.000000483638 Uele= -15.484564841158 2313 SCF= 12 NormRD= 0.000000083244 Uele= -15.484563917992 2314 SCF= 13 NormRD= 0.000000007745 Uele= -15.484564083748 2315 SCF= 14 NormRD= 0.000000001781 Uele= -15.484564076629 2316 SCF= 15 NormRD= 0.000000000388 Uele= -15.484564078933 2317 SCF= 16 NormRD= 0.000000000059 Uele= -15.484564078817 2318 2319******************************************************* 2320 Total energy (Hartree) at MD =32 2321******************************************************* 2322 2323 Uele. -15.484564078817 2324 2325 Ukin. 41.113959228585 2326 UH0. -142.360801453933 2327 UH1. 0.224933710076 2328 Una. -44.905231415362 2329 Unl. 6.168392137897 2330 Uxc0. -7.999114130907 2331 Uxc1. -7.999114130907 2332 Ucore. 98.557076361303 2333 Uhub. 0.000000000000 2334 Ucs. 0.000000000000 2335 Uzs. 0.000000000000 2336 Uzo. 0.000000000000 2337 Uef. 0.000000000000 2338 UvdW 0.000000000000 2339 Utot. -57.199899693248 2340 2341 Note: 2342 2343 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2344 2345 Uene: band energy 2346 Ukin: kinetic energy 2347 UH0: electric part of screened Coulomb energy 2348 UH1: difference electron-electron Coulomb energy 2349 Una: neutral atom potential energy 2350 Unl: non-local potential energy 2351 Uxc0: exchange-correlation energy for alpha spin 2352 Uxc1: exchange-correlation energy for beta spin 2353 Ucore: core-core Coulomb energy 2354 Uhub: LDA+U energy 2355 Ucs: constraint energy for spin orientation 2356 Uzs: Zeeman term for spin magnetic moment 2357 Uzo: Zeeman term for orbital magnetic moment 2358 Uef: electric energy by electric field 2359 UvdW: semi-empirical vdW energy 2360 2361 (see also PRB 72, 045121(2005) for the energy contributions) 2362 2363 2364 2365 Chemical potential (Hartree) -0.117187500000 2366 2367*********************************************************** 2368*********************************************************** 2369 SCF history at MD=33 2370*********************************************************** 2371*********************************************************** 2372 2373 SCF= 1 NormRD= 1.000000000000 Uele= -15.499856354025 2374 SCF= 2 NormRD= 0.011851234516 Uele= -15.480107687809 2375 SCF= 3 NormRD= 0.004916839935 Uele= -15.487188717019 2376 SCF= 4 NormRD= 0.002876080304 Uele= -15.490509168478 2377 SCF= 5 NormRD= 0.002782950857 Uele= -15.493160303559 2378 SCF= 6 NormRD= 0.001335087405 Uele= -15.492845701060 2379 SCF= 7 NormRD= 0.000165500335 Uele= -15.493570270230 2380 SCF= 8 NormRD= 0.000045601257 Uele= -15.493703306101 2381 SCF= 9 NormRD= 0.000013591593 Uele= -15.493696549306 2382 SCF= 10 NormRD= 0.000005064186 Uele= -15.493690216522 2383 SCF= 11 NormRD= 0.000000899270 Uele= -15.493687209185 2384 SCF= 12 NormRD= 0.000000104629 Uele= -15.493689202396 2385 SCF= 13 NormRD= 0.000000018205 Uele= -15.493689096598 2386 SCF= 14 NormRD= 0.000000002973 Uele= -15.493689116138 2387 SCF= 15 NormRD= 0.000000000773 Uele= -15.493689115632 2388 2389******************************************************* 2390 Total energy (Hartree) at MD =33 2391******************************************************* 2392 2393 Uele. -15.493689115632 2394 2395 Ukin. 41.126190276858 2396 UH0. -142.461520036618 2397 UH1. 0.224864517733 2398 Una. -44.919325964158 2399 Unl. 6.165246407650 2400 Uxc0. -8.000552321091 2401 Uxc1. -8.000552321091 2402 Ucore. 98.665622290345 2403 Uhub. 0.000000000000 2404 Ucs. 0.000000000000 2405 Uzs. 0.000000000000 2406 Uzo. 0.000000000000 2407 Uef. 0.000000000000 2408 UvdW 0.000000000000 2409 Utot. -57.200027150371 2410 2411 Note: 2412 2413 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2414 2415 Uene: band energy 2416 Ukin: kinetic energy 2417 UH0: electric part of screened Coulomb energy 2418 UH1: difference electron-electron Coulomb energy 2419 Una: neutral atom potential energy 2420 Unl: non-local potential energy 2421 Uxc0: exchange-correlation energy for alpha spin 2422 Uxc1: exchange-correlation energy for beta spin 2423 Ucore: core-core Coulomb energy 2424 Uhub: LDA+U energy 2425 Ucs: constraint energy for spin orientation 2426 Uzs: Zeeman term for spin magnetic moment 2427 Uzo: Zeeman term for orbital magnetic moment 2428 Uef: electric energy by electric field 2429 UvdW: semi-empirical vdW energy 2430 2431 (see also PRB 72, 045121(2005) for the energy contributions) 2432 2433 2434 2435 Chemical potential (Hartree) -0.117187500000 2436 2437*********************************************************** 2438*********************************************************** 2439 SCF history at MD=34 2440*********************************************************** 2441*********************************************************** 2442 2443 SCF= 1 NormRD= 1.000000000000 Uele= -15.509254542366 2444 SCF= 2 NormRD= 0.012863263439 Uele= -15.518547759664 2445 SCF= 3 NormRD= 0.006453831600 Uele= -15.516177793172 2446 SCF= 4 NormRD= 0.003870400864 Uele= -15.515444254168 2447 SCF= 5 NormRD= 0.002376845913 Uele= -15.517181705958 2448 SCF= 6 NormRD= 0.001981732867 Uele= -15.515088256099 2449 SCF= 7 NormRD= 0.000278860085 Uele= -15.514772464774 2450 SCF= 8 NormRD= 0.000056259140 Uele= -15.515322456026 2451 SCF= 9 NormRD= 0.000021890289 Uele= -15.515308109328 2452 SCF= 10 NormRD= 0.000007234559 Uele= -15.515285036685 2453 SCF= 11 NormRD= 0.000001156350 Uele= -15.515285598215 2454 SCF= 12 NormRD= 0.000000143079 Uele= -15.515287735926 2455 SCF= 13 NormRD= 0.000000021334 Uele= -15.515287711338 2456 SCF= 14 NormRD= 0.000000003721 Uele= -15.515287733037 2457 SCF= 15 NormRD= 0.000000000772 Uele= -15.515287734097 2458 SCF= 16 NormRD= 0.000000000226 Uele= -15.515287735450 2459 SCF= 17 NormRD= 0.000000000139 Uele= -15.515287735288 2460 2461******************************************************* 2462 Total energy (Hartree) at MD =34 2463******************************************************* 2464 2465 Uele. -15.515287735288 2466 2467 Ukin. 41.150185711772 2468 UH0. -142.687826113321 2469 UH1. 0.224565826850 2470 Una. -44.948075935976 2471 Unl. 6.160593284025 2472 Uxc0. -8.003824055224 2473 Uxc1. -8.003824055224 2474 Ucore. 98.907979325066 2475 Uhub. 0.000000000000 2476 Ucs. 0.000000000000 2477 Uzs. 0.000000000000 2478 Uzo. 0.000000000000 2479 Uef. 0.000000000000 2480 UvdW 0.000000000000 2481 Utot. -57.200226012031 2482 2483 Note: 2484 2485 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2486 2487 Uene: band energy 2488 Ukin: kinetic energy 2489 UH0: electric part of screened Coulomb energy 2490 UH1: difference electron-electron Coulomb energy 2491 Una: neutral atom potential energy 2492 Unl: non-local potential energy 2493 Uxc0: exchange-correlation energy for alpha spin 2494 Uxc1: exchange-correlation energy for beta spin 2495 Ucore: core-core Coulomb energy 2496 Uhub: LDA+U energy 2497 Ucs: constraint energy for spin orientation 2498 Uzs: Zeeman term for spin magnetic moment 2499 Uzo: Zeeman term for orbital magnetic moment 2500 Uef: electric energy by electric field 2501 UvdW: semi-empirical vdW energy 2502 2503 (see also PRB 72, 045121(2005) for the energy contributions) 2504 2505 2506 2507 Chemical potential (Hartree) -0.117187500000 2508 2509*********************************************************** 2510*********************************************************** 2511 SCF history at MD=35 2512*********************************************************** 2513*********************************************************** 2514 2515 SCF= 1 NormRD= 1.000000000000 Uele= -15.531647824060 2516 SCF= 2 NormRD= 0.008842525174 Uele= -15.511001515842 2517 SCF= 3 NormRD= 0.003853018682 Uele= -15.515760482243 2518 SCF= 4 NormRD= 0.002064088929 Uele= -15.518208541300 2519 SCF= 5 NormRD= 0.001309138397 Uele= -15.521961969655 2520 SCF= 6 NormRD= 0.000848509118 Uele= -15.521076858069 2521 SCF= 7 NormRD= 0.000182127843 Uele= -15.521236398786 2522 SCF= 8 NormRD= 0.000042475201 Uele= -15.521469833820 2523 SCF= 9 NormRD= 0.000010221209 Uele= -15.521420067914 2524 SCF= 10 NormRD= 0.000001525278 Uele= -15.521412262038 2525 SCF= 11 NormRD= 0.000000273991 Uele= -15.521411722174 2526 SCF= 12 NormRD= 0.000000111098 Uele= -15.521412005631 2527 SCF= 13 NormRD= 0.000000013013 Uele= -15.521411875687 2528 SCF= 14 NormRD= 0.000000002554 Uele= -15.521411875781 2529 2530******************************************************* 2531 Total energy (Hartree) at MD =35 2532******************************************************* 2533 2534 Uele. -15.521411875781 2535 2536 Ukin. 41.161994419722 2537 UH0. -142.693350050570 2538 UH1. 0.224783423596 2539 Una. -44.968940693288 2540 Unl. 6.162278490005 2541 Uxc0. -8.005383602696 2542 Uxc1. -8.005383602696 2543 Ucore. 98.923693869221 2544 Uhub. 0.000000000000 2545 Ucs. 0.000000000000 2546 Uzs. 0.000000000000 2547 Uzo. 0.000000000000 2548 Uef. 0.000000000000 2549 UvdW 0.000000000000 2550 Utot. -57.200307746706 2551 2552 Note: 2553 2554 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2555 2556 Uene: band energy 2557 Ukin: kinetic energy 2558 UH0: electric part of screened Coulomb energy 2559 UH1: difference electron-electron Coulomb energy 2560 Una: neutral atom potential energy 2561 Unl: non-local potential energy 2562 Uxc0: exchange-correlation energy for alpha spin 2563 Uxc1: exchange-correlation energy for beta spin 2564 Ucore: core-core Coulomb energy 2565 Uhub: LDA+U energy 2566 Ucs: constraint energy for spin orientation 2567 Uzs: Zeeman term for spin magnetic moment 2568 Uzo: Zeeman term for orbital magnetic moment 2569 Uef: electric energy by electric field 2570 UvdW: semi-empirical vdW energy 2571 2572 (see also PRB 72, 045121(2005) for the energy contributions) 2573 2574 2575 2576 Chemical potential (Hartree) -0.117187500000 2577 2578*********************************************************** 2579*********************************************************** 2580 SCF history at MD=36 2581*********************************************************** 2582*********************************************************** 2583 2584 SCF= 1 NormRD= 1.000000000000 Uele= -15.507963621814 2585 SCF= 2 NormRD= 0.013982336451 Uele= -15.542991241283 2586 SCF= 3 NormRD= 0.006129167226 Uele= -15.533094130073 2587 SCF= 4 NormRD= 0.002996899638 Uele= -15.528316932821 2588 SCF= 5 NormRD= 0.001327484807 Uele= -15.522716203334 2589 SCF= 6 NormRD= 0.001291386750 Uele= -15.523395022987 2590 SCF= 7 NormRD= 0.000152163011 Uele= -15.523271540331 2591 SCF= 8 NormRD= 0.000035355052 Uele= -15.523192743808 2592 SCF= 9 NormRD= 0.000012740604 Uele= -15.523200271461 2593 SCF= 10 NormRD= 0.000003554396 Uele= -15.523201096732 2594 SCF= 11 NormRD= 0.000000312263 Uele= -15.523203415025 2595 SCF= 12 NormRD= 0.000000074034 Uele= -15.523202674933 2596 SCF= 13 NormRD= 0.000000014166 Uele= -15.523202841504 2597 SCF= 14 NormRD= 0.000000002323 Uele= -15.523202813526 2598 SCF= 15 NormRD= 0.000000000408 Uele= -15.523202814351 2599 2600******************************************************* 2601 Total energy (Hartree) at MD =36 2602******************************************************* 2603 2604 Uele. -15.523202814351 2605 2606 Ukin. 41.152509081233 2607 UH0. -142.723273149059 2608 UH1. 0.224477255010 2609 Una. -44.955980783398 2610 Unl. 6.164195610624 2611 Uxc0. -8.004459653370 2612 Uxc1. -8.004459653370 2613 Ucore. 98.946580043276 2614 Uhub. 0.000000000000 2615 Ucs. 0.000000000000 2616 Uzs. 0.000000000000 2617 Uzo. 0.000000000000 2618 Uef. 0.000000000000 2619 UvdW 0.000000000000 2620 Utot. -57.200411249054 2621 2622 Note: 2623 2624 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2625 2626 Uene: band energy 2627 Ukin: kinetic energy 2628 UH0: electric part of screened Coulomb energy 2629 UH1: difference electron-electron Coulomb energy 2630 Una: neutral atom potential energy 2631 Unl: non-local potential energy 2632 Uxc0: exchange-correlation energy for alpha spin 2633 Uxc1: exchange-correlation energy for beta spin 2634 Ucore: core-core Coulomb energy 2635 Uhub: LDA+U energy 2636 Ucs: constraint energy for spin orientation 2637 Uzs: Zeeman term for spin magnetic moment 2638 Uzo: Zeeman term for orbital magnetic moment 2639 Uef: electric energy by electric field 2640 UvdW: semi-empirical vdW energy 2641 2642 (see also PRB 72, 045121(2005) for the energy contributions) 2643 2644 2645 2646 Chemical potential (Hartree) -0.117187500000 2647 2648*********************************************************** 2649*********************************************************** 2650 SCF history at MD=37 2651*********************************************************** 2652*********************************************************** 2653 2654 SCF= 1 NormRD= 1.000000000000 Uele= -15.518545616077 2655 SCF= 2 NormRD= 0.007112251780 Uele= -15.534719700217 2656 SCF= 3 NormRD= 0.003775820402 Uele= -15.531469221214 2657 SCF= 4 NormRD= 0.002311916547 Uele= -15.529623904753 2658 SCF= 5 NormRD= 0.001504370396 Uele= -15.526757684343 2659 SCF= 6 NormRD= 0.000389595207 Uele= -15.527478250836 2660 SCF= 7 NormRD= 0.000247810366 Uele= -15.527096583988 2661 SCF= 8 NormRD= 0.000026070247 Uele= -15.526952358100 2662 SCF= 9 NormRD= 0.000007471623 Uele= -15.526996073876 2663 SCF= 10 NormRD= 0.000001816060 Uele= -15.526992429009 2664 SCF= 11 NormRD= 0.000000506227 Uele= -15.526994105296 2665 SCF= 12 NormRD= 0.000000144414 Uele= -15.526993573460 2666 SCF= 13 NormRD= 0.000000011636 Uele= -15.526993721739 2667 SCF= 14 NormRD= 0.000000001451 Uele= -15.526993717688 2668 SCF= 15 NormRD= 0.000000000391 Uele= -15.526993720008 2669 SCF= 16 NormRD= 0.000000000075 Uele= -15.526993720119 2670 2671******************************************************* 2672 Total energy (Hartree) at MD =37 2673******************************************************* 2674 2675 Uele. -15.526993720119 2676 2677 Ukin. 41.131907473427 2678 UH0. -142.725143236457 2679 UH1. 0.224030694349 2680 Una. -44.930685899260 2681 Unl. 6.168250182064 2682 Uxc0. -8.002483254932 2683 Uxc1. -8.002483254932 2684 Ucore. 98.936061917571 2685 Uhub. 0.000000000000 2686 Ucs. 0.000000000000 2687 Uzs. 0.000000000000 2688 Uzo. 0.000000000000 2689 Uef. 0.000000000000 2690 UvdW 0.000000000000 2691 Utot. -57.200545378169 2692 2693 Note: 2694 2695 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2696 2697 Uene: band energy 2698 Ukin: kinetic energy 2699 UH0: electric part of screened Coulomb energy 2700 UH1: difference electron-electron Coulomb energy 2701 Una: neutral atom potential energy 2702 Unl: non-local potential energy 2703 Uxc0: exchange-correlation energy for alpha spin 2704 Uxc1: exchange-correlation energy for beta spin 2705 Ucore: core-core Coulomb energy 2706 Uhub: LDA+U energy 2707 Ucs: constraint energy for spin orientation 2708 Uzs: Zeeman term for spin magnetic moment 2709 Uzo: Zeeman term for orbital magnetic moment 2710 Uef: electric energy by electric field 2711 UvdW: semi-empirical vdW energy 2712 2713 (see also PRB 72, 045121(2005) for the energy contributions) 2714 2715 2716 2717 Chemical potential (Hartree) -0.117187500000 2718 2719*********************************************************** 2720*********************************************************** 2721 SCF history at MD=38 2722*********************************************************** 2723*********************************************************** 2724 2725 SCF= 1 NormRD= 1.000000000000 Uele= -15.520884825052 2726 SCF= 2 NormRD= 0.016054329145 Uele= -15.537329110150 2727 SCF= 3 NormRD= 0.004908383475 Uele= -15.534481868502 2728 SCF= 4 NormRD= 0.003113958606 Uele= -15.532739176071 2729 SCF= 5 NormRD= 0.004615730289 Uele= -15.529364517714 2730 SCF= 6 NormRD= 0.000709481321 Uele= -15.530668556494 2731 SCF= 7 NormRD= 0.000136323354 Uele= -15.529889755311 2732 SCF= 8 NormRD= 0.000045009365 Uele= -15.529994891661 2733 SCF= 9 NormRD= 0.000008794703 Uele= -15.529983728734 2734 SCF= 10 NormRD= 0.000004111319 Uele= -15.529982500502 2735 SCF= 11 NormRD= 0.000000579441 Uele= -15.529985197208 2736 SCF= 12 NormRD= 0.000000093542 Uele= -15.529984892811 2737 SCF= 13 NormRD= 0.000000016647 Uele= -15.529985030073 2738 SCF= 14 NormRD= 0.000000004278 Uele= -15.529984997792 2739 SCF= 15 NormRD= 0.000000000923 Uele= -15.529985010369 2740 SCF= 16 NormRD= 0.000000000077 Uele= -15.529985008519 2741 SCF= 17 NormRD= 0.000000000033 Uele= -15.529985008681 2742 2743******************************************************* 2744 Total energy (Hartree) at MD =38 2745******************************************************* 2746 2747 Uele. -15.529985008681 2748 2749 Ukin. 41.101139848004 2750 UH0. -142.657607364648 2751 UH1. 0.223579820076 2752 Una. -44.893911676394 2753 Unl. 6.173596555152 2754 Uxc0. -7.999184356693 2755 Uxc1. -7.999184356693 2756 Ucore. 98.850835997298 2757 Uhub. 0.000000000000 2758 Ucs. 0.000000000000 2759 Uzs. 0.000000000000 2760 Uzo. 0.000000000000 2761 Uef. 0.000000000000 2762 UvdW 0.000000000000 2763 Utot. -57.200735533899 2764 2765 Note: 2766 2767 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2768 2769 Uene: band energy 2770 Ukin: kinetic energy 2771 UH0: electric part of screened Coulomb energy 2772 UH1: difference electron-electron Coulomb energy 2773 Una: neutral atom potential energy 2774 Unl: non-local potential energy 2775 Uxc0: exchange-correlation energy for alpha spin 2776 Uxc1: exchange-correlation energy for beta spin 2777 Ucore: core-core Coulomb energy 2778 Uhub: LDA+U energy 2779 Ucs: constraint energy for spin orientation 2780 Uzs: Zeeman term for spin magnetic moment 2781 Uzo: Zeeman term for orbital magnetic moment 2782 Uef: electric energy by electric field 2783 UvdW: semi-empirical vdW energy 2784 2785 (see also PRB 72, 045121(2005) for the energy contributions) 2786 2787 2788 2789 Chemical potential (Hartree) -0.117187500000 2790 2791*********************************************************** 2792*********************************************************** 2793 SCF history at MD=39 2794*********************************************************** 2795*********************************************************** 2796 2797 SCF= 1 NormRD= 1.000000000000 Uele= -15.543480681588 2798 SCF= 2 NormRD= 0.015417280420 Uele= -15.528989878479 2799 SCF= 3 NormRD= 0.006765644570 Uele= -15.529851763464 2800 SCF= 4 NormRD= 0.004304015038 Uele= -15.531108329816 2801 SCF= 5 NormRD= 0.004433024403 Uele= -15.536752588734 2802 SCF= 6 NormRD= 0.002043547707 Uele= -15.534730710454 2803 SCF= 7 NormRD= 0.000276045245 Uele= -15.534165588530 2804 SCF= 8 NormRD= 0.000087732699 Uele= -15.534639008621 2805 SCF= 9 NormRD= 0.000022068378 Uele= -15.534666639113 2806 SCF= 10 NormRD= 0.000004233094 Uele= -15.534615784862 2807 SCF= 11 NormRD= 0.000001358316 Uele= -15.534622855717 2808 SCF= 12 NormRD= 0.000000221375 Uele= -15.534622771553 2809 SCF= 13 NormRD= 0.000000037973 Uele= -15.534622683533 2810 SCF= 14 NormRD= 0.000000005510 Uele= -15.534622671035 2811 SCF= 15 NormRD= 0.000000000858 Uele= -15.534622668247 2812 SCF= 16 NormRD= 0.000000000270 Uele= -15.534622667921 2813 2814******************************************************* 2815 Total energy (Hartree) at MD =39 2816******************************************************* 2817 2818 Uele. -15.534622667921 2819 2820 Ukin. 41.113430786431 2821 UH0. -142.574911815143 2822 UH1. 0.224164728422 2823 Una. -44.917996023757 2824 Unl. 6.175012761425 2825 Uxc0. -8.000693495421 2826 Uxc1. -8.000693495421 2827 Ucore. 98.780835724861 2828 Uhub. 0.000000000000 2829 Ucs. 0.000000000000 2830 Uzs. 0.000000000000 2831 Uzo. 0.000000000000 2832 Uef. 0.000000000000 2833 UvdW 0.000000000000 2834 Utot. -57.200850828604 2835 2836 Note: 2837 2838 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2839 2840 Uene: band energy 2841 Ukin: kinetic energy 2842 UH0: electric part of screened Coulomb energy 2843 UH1: difference electron-electron Coulomb energy 2844 Una: neutral atom potential energy 2845 Unl: non-local potential energy 2846 Uxc0: exchange-correlation energy for alpha spin 2847 Uxc1: exchange-correlation energy for beta spin 2848 Ucore: core-core Coulomb energy 2849 Uhub: LDA+U energy 2850 Ucs: constraint energy for spin orientation 2851 Uzs: Zeeman term for spin magnetic moment 2852 Uzo: Zeeman term for orbital magnetic moment 2853 Uef: electric energy by electric field 2854 UvdW: semi-empirical vdW energy 2855 2856 (see also PRB 72, 045121(2005) for the energy contributions) 2857 2858 2859 2860 Chemical potential (Hartree) -0.117187500000 2861 2862*********************************************************** 2863*********************************************************** 2864 SCF history at MD=40 2865*********************************************************** 2866*********************************************************** 2867 2868 SCF= 1 NormRD= 1.000000000000 Uele= -15.534051749492 2869 SCF= 2 NormRD= 0.013136425453 Uele= -15.529133012673 2870 SCF= 3 NormRD= 0.005950803051 Uele= -15.532698847299 2871 SCF= 4 NormRD= 0.003266697887 Uele= -15.533961368756 2872 SCF= 5 NormRD= 0.002135677153 Uele= -15.532701696223 2873 SCF= 6 NormRD= 0.001517050144 Uele= -15.533688167477 2874 SCF= 7 NormRD= 0.000258414640 Uele= -15.534241635670 2875 SCF= 8 NormRD= 0.000067035661 Uele= -15.534128137676 2876 SCF= 9 NormRD= 0.000018703044 Uele= -15.534042312840 2877 SCF= 10 NormRD= 0.000003833899 Uele= -15.534061580899 2878 SCF= 11 NormRD= 0.000000714909 Uele= -15.534065670322 2879 SCF= 12 NormRD= 0.000000110595 Uele= -15.534064196786 2880 SCF= 13 NormRD= 0.000000017159 Uele= -15.534064438386 2881 SCF= 14 NormRD= 0.000000002453 Uele= -15.534064433881 2882 SCF= 15 NormRD= 0.000000000484 Uele= -15.534064436255 2883 SCF= 16 NormRD= 0.000000000234 Uele= -15.534064435948 2884 2885******************************************************* 2886 Total energy (Hartree) at MD =40 2887******************************************************* 2888 2889 Uele. -15.534064435948 2890 2891 Ukin. 41.087933088934 2892 UH0. -142.533762113860 2893 UH1. 0.223770908444 2894 Una. -44.882633041781 2895 Unl. 6.176219514657 2896 Uxc0. -7.997906362385 2897 Uxc1. -7.997906362385 2898 Ucore. 98.723294036867 2899 Uhub. 0.000000000000 2900 Ucs. 0.000000000000 2901 Uzs. 0.000000000000 2902 Uzo. 0.000000000000 2903 Uef. 0.000000000000 2904 UvdW 0.000000000000 2905 Utot. -57.200990331510 2906 2907 Note: 2908 2909 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2910 2911 Uene: band energy 2912 Ukin: kinetic energy 2913 UH0: electric part of screened Coulomb energy 2914 UH1: difference electron-electron Coulomb energy 2915 Una: neutral atom potential energy 2916 Unl: non-local potential energy 2917 Uxc0: exchange-correlation energy for alpha spin 2918 Uxc1: exchange-correlation energy for beta spin 2919 Ucore: core-core Coulomb energy 2920 Uhub: LDA+U energy 2921 Ucs: constraint energy for spin orientation 2922 Uzs: Zeeman term for spin magnetic moment 2923 Uzo: Zeeman term for orbital magnetic moment 2924 Uef: electric energy by electric field 2925 UvdW: semi-empirical vdW energy 2926 2927 (see also PRB 72, 045121(2005) for the energy contributions) 2928 2929 2930 2931 Chemical potential (Hartree) -0.117187500000 2932 2933*********************************************************** 2934*********************************************************** 2935 SCF history at MD=41 2936*********************************************************** 2937*********************************************************** 2938 2939 SCF= 1 NormRD= 1.000000000000 Uele= -15.538299376566 2940 SCF= 2 NormRD= 0.005848658225 Uele= -15.532230609486 2941 SCF= 3 NormRD= 0.003148995709 Uele= -15.533319100592 2942 SCF= 4 NormRD= 0.001810012565 Uele= -15.534083985248 2943 SCF= 5 NormRD= 0.000556800748 Uele= -15.535929253385 2944 SCF= 6 NormRD= 0.000371174720 Uele= -15.535025379135 2945 SCF= 7 NormRD= 0.000130418394 Uele= -15.535277848823 2946 SCF= 8 NormRD= 0.000028296813 Uele= -15.535359452911 2947 SCF= 9 NormRD= 0.000007709991 Uele= -15.535373142277 2948 SCF= 10 NormRD= 0.000003387015 Uele= -15.535362551551 2949 SCF= 11 NormRD= 0.000000376952 Uele= -15.535364029731 2950 SCF= 12 NormRD= 0.000000061524 Uele= -15.535364710947 2951 SCF= 13 NormRD= 0.000000012192 Uele= -15.535364643599 2952 SCF= 14 NormRD= 0.000000001601 Uele= -15.535364669585 2953 SCF= 15 NormRD= 0.000000000703 Uele= -15.535364670470 2954 2955******************************************************* 2956 Total energy (Hartree) at MD =41 2957******************************************************* 2958 2959 Uele. -15.535364670470 2960 2961 Ukin. 41.069799607238 2962 UH0. -142.501726354713 2963 UH1. 0.223353966505 2964 Una. -44.857864756767 2965 Unl. 6.177328693557 2966 Uxc0. -7.996102485661 2967 Uxc1. -7.996102485661 2968 Ucore. 98.680168307980 2969 Uhub. 0.000000000000 2970 Ucs. 0.000000000000 2971 Uzs. 0.000000000000 2972 Uzo. 0.000000000000 2973 Uef. 0.000000000000 2974 UvdW 0.000000000000 2975 Utot. -57.201145507521 2976 2977 Note: 2978 2979 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2980 2981 Uene: band energy 2982 Ukin: kinetic energy 2983 UH0: electric part of screened Coulomb energy 2984 UH1: difference electron-electron Coulomb energy 2985 Una: neutral atom potential energy 2986 Unl: non-local potential energy 2987 Uxc0: exchange-correlation energy for alpha spin 2988 Uxc1: exchange-correlation energy for beta spin 2989 Ucore: core-core Coulomb energy 2990 Uhub: LDA+U energy 2991 Ucs: constraint energy for spin orientation 2992 Uzs: Zeeman term for spin magnetic moment 2993 Uzo: Zeeman term for orbital magnetic moment 2994 Uef: electric energy by electric field 2995 UvdW: semi-empirical vdW energy 2996 2997 (see also PRB 72, 045121(2005) for the energy contributions) 2998 2999 3000 3001 Chemical potential (Hartree) -0.117187500000 3002 3003*********************************************************** 3004*********************************************************** 3005 SCF history at MD=42 3006*********************************************************** 3007*********************************************************** 3008 3009 SCF= 1 NormRD= 1.000000000000 Uele= -15.548124579408 3010 SCF= 2 NormRD= 0.014197926332 Uele= -15.529773600072 3011 SCF= 3 NormRD= 0.007053399886 Uele= -15.535974989120 3012 SCF= 4 NormRD= 0.004131165122 Uele= -15.538585238521 3013 SCF= 5 NormRD= 0.002295999071 Uele= -15.538700726153 3014 SCF= 6 NormRD= 0.001881322821 Uele= -15.540200074289 3015 SCF= 7 NormRD= 0.000239766678 Uele= -15.540518176120 3016 SCF= 8 NormRD= 0.000071739849 Uele= -15.540424832121 3017 SCF= 9 NormRD= 0.000015468811 Uele= -15.540421284090 3018 SCF= 10 NormRD= 0.000006703418 Uele= -15.540421568751 3019 SCF= 11 NormRD= 0.000000708391 Uele= -15.540418306458 3020 SCF= 12 NormRD= 0.000000203558 Uele= -15.540420090651 3021 SCF= 13 NormRD= 0.000000022683 Uele= -15.540419571951 3022 SCF= 14 NormRD= 0.000000003691 Uele= -15.540419596651 3023 SCF= 15 NormRD= 0.000000000830 Uele= -15.540419593292 3024 SCF= 16 NormRD= 0.000000000384 Uele= -15.540419592813 3025 3026******************************************************* 3027 Total energy (Hartree) at MD =42 3028******************************************************* 3029 3030 Uele. -15.540419592813 3031 3032 Ukin. 41.060832830790 3033 UH0. -142.453716745822 3034 UH1. 0.222778300250 3035 Una. -44.845288188852 3036 Unl. 6.176278071455 3037 Uxc0. -7.995661301978 3038 Uxc1. -7.995661301978 3039 Ucore. 98.628716043232 3040 Uhub. 0.000000000000 3041 Ucs. 0.000000000000 3042 Uzs. 0.000000000000 3043 Uzo. 0.000000000000 3044 Uef. 0.000000000000 3045 UvdW 0.000000000000 3046 Utot. -57.201722292903 3047 3048 Note: 3049 3050 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3051 3052 Uene: band energy 3053 Ukin: kinetic energy 3054 UH0: electric part of screened Coulomb energy 3055 UH1: difference electron-electron Coulomb energy 3056 Una: neutral atom potential energy 3057 Unl: non-local potential energy 3058 Uxc0: exchange-correlation energy for alpha spin 3059 Uxc1: exchange-correlation energy for beta spin 3060 Ucore: core-core Coulomb energy 3061 Uhub: LDA+U energy 3062 Ucs: constraint energy for spin orientation 3063 Uzs: Zeeman term for spin magnetic moment 3064 Uzo: Zeeman term for orbital magnetic moment 3065 Uef: electric energy by electric field 3066 UvdW: semi-empirical vdW energy 3067 3068 (see also PRB 72, 045121(2005) for the energy contributions) 3069 3070 3071 3072 Chemical potential (Hartree) -0.117187500000 3073 3074*********************************************************** 3075*********************************************************** 3076 SCF history at MD=43 3077*********************************************************** 3078*********************************************************** 3079 3080 SCF= 1 NormRD= 1.000000000000 Uele= -15.561655207787 3081 SCF= 2 NormRD= 0.029468578518 Uele= -15.550457042266 3082 SCF= 3 NormRD= 0.009541988437 Uele= -15.548591074419 3083 SCF= 4 NormRD= 0.005575282107 Uele= -15.548950069332 3084 SCF= 5 NormRD= 0.007065583725 Uele= -15.555365216412 3085 SCF= 6 NormRD= 0.002132512991 Uele= -15.553622176921 3086 SCF= 7 NormRD= 0.000256454071 Uele= -15.551786234758 3087 SCF= 8 NormRD= 0.000042928520 Uele= -15.552357703568 3088 SCF= 9 NormRD= 0.000021944791 Uele= -15.552299182499 3089 SCF= 10 NormRD= 0.000006415017 Uele= -15.552295101356 3090 SCF= 11 NormRD= 0.000000870177 Uele= -15.552302571447 3091 SCF= 12 NormRD= 0.000000315147 Uele= -15.552303019816 3092 SCF= 13 NormRD= 0.000000051273 Uele= -15.552302510724 3093 SCF= 14 NormRD= 0.000000007604 Uele= -15.552302586320 3094 SCF= 15 NormRD= 0.000000001227 Uele= -15.552302582363 3095 SCF= 16 NormRD= 0.000000000168 Uele= -15.552302583156 3096 3097******************************************************* 3098 Total energy (Hartree) at MD =43 3099******************************************************* 3100 3101 Uele. -15.552302583156 3102 3103 Ukin. 41.087266342414 3104 UH0. -142.481204652752 3105 UH1. 0.222488701916 3106 Una. -44.883656094033 3107 Unl. 6.174829955020 3108 Uxc0. -7.999441245300 3109 Uxc1. -7.999441245300 3110 Ucore. 98.676877854202 3111 Uhub. 0.000000000000 3112 Ucs. 0.000000000000 3113 Uzs. 0.000000000000 3114 Uzo. 0.000000000000 3115 Uef. 0.000000000000 3116 UvdW 0.000000000000 3117 Utot. -57.202280383835 3118 3119 Note: 3120 3121 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3122 3123 Uene: band energy 3124 Ukin: kinetic energy 3125 UH0: electric part of screened Coulomb energy 3126 UH1: difference electron-electron Coulomb energy 3127 Una: neutral atom potential energy 3128 Unl: non-local potential energy 3129 Uxc0: exchange-correlation energy for alpha spin 3130 Uxc1: exchange-correlation energy for beta spin 3131 Ucore: core-core Coulomb energy 3132 Uhub: LDA+U energy 3133 Ucs: constraint energy for spin orientation 3134 Uzs: Zeeman term for spin magnetic moment 3135 Uzo: Zeeman term for orbital magnetic moment 3136 Uef: electric energy by electric field 3137 UvdW: semi-empirical vdW energy 3138 3139 (see also PRB 72, 045121(2005) for the energy contributions) 3140 3141 3142 3143 Chemical potential (Hartree) -0.117187500000 3144 3145*********************************************************** 3146*********************************************************** 3147 SCF history at MD=44 3148*********************************************************** 3149*********************************************************** 3150 3151 SCF= 1 NormRD= 1.000000000000 Uele= -15.607510598329 3152 SCF= 2 NormRD= 0.039479372371 Uele= -15.504752388320 3153 SCF= 3 NormRD= 0.019999353459 Uele= -15.532820584653 3154 SCF= 4 NormRD= 0.011332910718 Uele= -15.546475347788 3155 SCF= 5 NormRD= 0.002845564856 Uele= -15.559469042553 3156 SCF= 6 NormRD= 0.001385824843 Uele= -15.559495334905 3157 SCF= 7 NormRD= 0.000911728207 Uele= -15.560770911337 3158 SCF= 8 NormRD= 0.000185991030 Uele= -15.561146344639 3159 SCF= 9 NormRD= 0.000061703604 Uele= -15.560948155842 3160 SCF= 10 NormRD= 0.000008782384 Uele= -15.560918071146 3161 SCF= 11 NormRD= 0.000001647220 Uele= -15.560927774551 3162 SCF= 12 NormRD= 0.000000658492 Uele= -15.560926291013 3163 SCF= 13 NormRD= 0.000000087897 Uele= -15.560926493128 3164 SCF= 14 NormRD= 0.000000013882 Uele= -15.560926464178 3165 SCF= 15 NormRD= 0.000000002452 Uele= -15.560926443299 3166 SCF= 16 NormRD= 0.000000000617 Uele= -15.560926444864 3167 SCF= 17 NormRD= 0.000000000132 Uele= -15.560926445595 3168 3169******************************************************* 3170 Total energy (Hartree) at MD =44 3171******************************************************* 3172 3173 Uele. -15.560926445595 3174 3175 Ukin. 41.148999259614 3176 UH0. -142.659646132710 3177 UH1. 0.222982849470 3178 Una. -44.960283233101 3179 Unl. 6.163334481108 3180 Uxc0. -8.005541482942 3181 Uxc1. -8.005541482942 3182 Ucore. 98.893312167286 3183 Uhub. 0.000000000000 3184 Ucs. 0.000000000000 3185 Uzs. 0.000000000000 3186 Uzo. 0.000000000000 3187 Uef. 0.000000000000 3188 UvdW 0.000000000000 3189 Utot. -57.202383574219 3190 3191 Note: 3192 3193 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3194 3195 Uene: band energy 3196 Ukin: kinetic energy 3197 UH0: electric part of screened Coulomb energy 3198 UH1: difference electron-electron Coulomb energy 3199 Una: neutral atom potential energy 3200 Unl: non-local potential energy 3201 Uxc0: exchange-correlation energy for alpha spin 3202 Uxc1: exchange-correlation energy for beta spin 3203 Ucore: core-core Coulomb energy 3204 Uhub: LDA+U energy 3205 Ucs: constraint energy for spin orientation 3206 Uzs: Zeeman term for spin magnetic moment 3207 Uzo: Zeeman term for orbital magnetic moment 3208 Uef: electric energy by electric field 3209 UvdW: semi-empirical vdW energy 3210 3211 (see also PRB 72, 045121(2005) for the energy contributions) 3212 3213 3214 3215 Chemical potential (Hartree) -0.117187500000 3216 3217*********************************************************** 3218*********************************************************** 3219 SCF history at MD=45 3220*********************************************************** 3221*********************************************************** 3222 3223 SCF= 1 NormRD= 1.000000000000 Uele= -15.527575649845 3224 SCF= 2 NormRD= 0.026512801806 Uele= -15.587116027433 3225 SCF= 3 NormRD= 0.014892555488 Uele= -15.572825801572 3226 SCF= 4 NormRD= 0.009081505310 Uele= -15.564557774863 3227 SCF= 5 NormRD= 0.003898703365 Uele= -15.552849516944 3228 SCF= 6 NormRD= 0.003361777820 Uele= -15.553815826476 3229 SCF= 7 NormRD= 0.000475694712 Uele= -15.553177424117 3230 SCF= 8 NormRD= 0.000187429324 Uele= -15.552818621099 3231 SCF= 9 NormRD= 0.000036486121 Uele= -15.552909801719 3232 SCF= 10 NormRD= 0.000006542254 Uele= -15.552960336961 3233 SCF= 11 NormRD= 0.000001776344 Uele= -15.552953525073 3234 SCF= 12 NormRD= 0.000000823306 Uele= -15.552951116903 3235 SCF= 13 NormRD= 0.000000106069 Uele= -15.552952227273 3236 SCF= 14 NormRD= 0.000000011565 Uele= -15.552952081891 3237 SCF= 15 NormRD= 0.000000004364 Uele= -15.552952098819 3238 SCF= 16 NormRD= 0.000000000230 Uele= -15.552952099261 3239 3240******************************************************* 3241 Total energy (Hartree) at MD =45 3242******************************************************* 3243 3244 Uele. -15.552952099261 3245 3246 Ukin. 41.100765793963 3247 UH0. -142.525788901616 3248 UH1. 0.222313821829 3249 Una. -44.896635264178 3250 Unl. 6.168804939218 3251 Uxc0. -8.000101490272 3252 Uxc1. -8.000101490272 3253 Ucore. 98.727959420439 3254 Uhub. 0.000000000000 3255 Ucs. 0.000000000000 3256 Uzs. 0.000000000000 3257 Uzo. 0.000000000000 3258 Uef. 0.000000000000 3259 UvdW 0.000000000000 3260 Utot. -57.202783170890 3261 3262 Note: 3263 3264 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3265 3266 Uene: band energy 3267 Ukin: kinetic energy 3268 UH0: electric part of screened Coulomb energy 3269 UH1: difference electron-electron Coulomb energy 3270 Una: neutral atom potential energy 3271 Unl: non-local potential energy 3272 Uxc0: exchange-correlation energy for alpha spin 3273 Uxc1: exchange-correlation energy for beta spin 3274 Ucore: core-core Coulomb energy 3275 Uhub: LDA+U energy 3276 Ucs: constraint energy for spin orientation 3277 Uzs: Zeeman term for spin magnetic moment 3278 Uzo: Zeeman term for orbital magnetic moment 3279 Uef: electric energy by electric field 3280 UvdW: semi-empirical vdW energy 3281 3282 (see also PRB 72, 045121(2005) for the energy contributions) 3283 3284 3285 3286 Chemical potential (Hartree) -0.117187500000 3287 3288*********************************************************** 3289*********************************************************** 3290 SCF history at MD=46 3291*********************************************************** 3292*********************************************************** 3293 3294 SCF= 1 NormRD= 1.000000000000 Uele= -15.559504064383 3295 SCF= 2 NormRD= 0.010699856544 Uele= -15.540534741892 3296 SCF= 3 NormRD= 0.004620698583 Uele= -15.545504751749 3297 SCF= 4 NormRD= 0.002465081103 Uele= -15.547996057656 3298 SCF= 5 NormRD= 0.001543179131 Uele= -15.551126098358 3299 SCF= 6 NormRD= 0.001224741192 Uele= -15.550386754130 3300 SCF= 7 NormRD= 0.000144686640 Uele= -15.550664433750 3301 SCF= 8 NormRD= 0.000060489064 Uele= -15.550852736240 3302 SCF= 9 NormRD= 0.000012563437 Uele= -15.550809594998 3303 SCF= 10 NormRD= 0.000002194318 Uele= -15.550804597017 3304 SCF= 11 NormRD= 0.000000624845 Uele= -15.550809206248 3305 SCF= 12 NormRD= 0.000000136664 Uele= -15.550809015748 3306 SCF= 13 NormRD= 0.000000026519 Uele= -15.550808843186 3307 SCF= 14 NormRD= 0.000000002726 Uele= -15.550808898125 3308 SCF= 15 NormRD= 0.000000000659 Uele= -15.550808897688 3309 3310******************************************************* 3311 Total energy (Hartree) at MD =46 3312******************************************************* 3313 3314 Uele. -15.550808897688 3315 3316 Ukin. 41.090599199764 3317 UH0. -142.466847825866 3318 UH1. 0.222439193855 3319 Una. -44.886340343001 3320 Unl. 6.170731774073 3321 Uxc0. -7.998984045986 3322 Uxc1. -7.998984045986 3323 Ucore. 98.664452046245 3324 Uhub. 0.000000000000 3325 Ucs. 0.000000000000 3326 Uzs. 0.000000000000 3327 Uzo. 0.000000000000 3328 Uef. 0.000000000000 3329 UvdW 0.000000000000 3330 Utot. -57.202934046902 3331 3332 Note: 3333 3334 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3335 3336 Uene: band energy 3337 Ukin: kinetic energy 3338 UH0: electric part of screened Coulomb energy 3339 UH1: difference electron-electron Coulomb energy 3340 Una: neutral atom potential energy 3341 Unl: non-local potential energy 3342 Uxc0: exchange-correlation energy for alpha spin 3343 Uxc1: exchange-correlation energy for beta spin 3344 Ucore: core-core Coulomb energy 3345 Uhub: LDA+U energy 3346 Ucs: constraint energy for spin orientation 3347 Uzs: Zeeman term for spin magnetic moment 3348 Uzo: Zeeman term for orbital magnetic moment 3349 Uef: electric energy by electric field 3350 UvdW: semi-empirical vdW energy 3351 3352 (see also PRB 72, 045121(2005) for the energy contributions) 3353 3354 3355 3356 Chemical potential (Hartree) -0.117187500000 3357 3358*********************************************************** 3359*********************************************************** 3360 SCF history at MD=47 3361*********************************************************** 3362*********************************************************** 3363 3364 SCF= 1 NormRD= 1.000000000000 Uele= -15.570317893465 3365 SCF= 2 NormRD= 0.016809252013 Uele= -15.542494175179 3366 SCF= 3 NormRD= 0.008156054555 Uele= -15.549425490914 3367 SCF= 4 NormRD= 0.004355778249 Uele= -15.552588690771 3368 SCF= 5 NormRD= 0.001630138990 Uele= -15.554998642655 3369 SCF= 6 NormRD= 0.001461236534 Uele= -15.556137786580 3370 SCF= 7 NormRD= 0.000403065773 Uele= -15.556068526400 3371 SCF= 8 NormRD= 0.000061272788 Uele= -15.555810719037 3372 SCF= 9 NormRD= 0.000022956829 Uele= -15.555841300783 3373 SCF= 10 NormRD= 0.000006404935 Uele= -15.555846925473 3374 SCF= 11 NormRD= 0.000000562684 Uele= -15.555842798173 3375 SCF= 12 NormRD= 0.000000120070 Uele= -15.555843309338 3376 SCF= 13 NormRD= 0.000000033315 Uele= -15.555842991243 3377 SCF= 14 NormRD= 0.000000004854 Uele= -15.555843086779 3378 SCF= 15 NormRD= 0.000000000608 Uele= -15.555843077712 3379 SCF= 16 NormRD= 0.000000000128 Uele= -15.555843076958 3380 3381******************************************************* 3382 Total energy (Hartree) at MD =47 3383******************************************************* 3384 3385 Uele. -15.555843076958 3386 3387 Ukin. 41.124664000248 3388 UH0. -142.564842519144 3389 UH1. 0.223127919226 3390 Una. -44.932123047186 3391 Unl. 6.166351312076 3392 Uxc0. -8.002517494146 3393 Uxc1. -8.002517494146 3394 Ucore. 98.784800688831 3395 Uhub. 0.000000000000 3396 Ucs. 0.000000000000 3397 Uzs. 0.000000000000 3398 Uzo. 0.000000000000 3399 Uef. 0.000000000000 3400 UvdW 0.000000000000 3401 Utot. -57.203056634241 3402 3403 Note: 3404 3405 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3406 3407 Uene: band energy 3408 Ukin: kinetic energy 3409 UH0: electric part of screened Coulomb energy 3410 UH1: difference electron-electron Coulomb energy 3411 Una: neutral atom potential energy 3412 Unl: non-local potential energy 3413 Uxc0: exchange-correlation energy for alpha spin 3414 Uxc1: exchange-correlation energy for beta spin 3415 Ucore: core-core Coulomb energy 3416 Uhub: LDA+U energy 3417 Ucs: constraint energy for spin orientation 3418 Uzs: Zeeman term for spin magnetic moment 3419 Uzo: Zeeman term for orbital magnetic moment 3420 Uef: electric energy by electric field 3421 UvdW: semi-empirical vdW energy 3422 3423 (see also PRB 72, 045121(2005) for the energy contributions) 3424 3425 3426 3427 Chemical potential (Hartree) -0.117187500000 3428 3429*********************************************************** 3430*********************************************************** 3431 SCF history at MD=48 3432*********************************************************** 3433*********************************************************** 3434 3435 SCF= 1 NormRD= 1.000000000000 Uele= -15.553334659586 3436 SCF= 2 NormRD= 0.027591076560 Uele= -15.531199697976 3437 SCF= 3 NormRD= 0.012598547991 Uele= -15.539808701701 3438 SCF= 4 NormRD= 0.007244822711 Uele= -15.543091365754 3439 SCF= 5 NormRD= 0.005099994214 Uele= -15.541655630086 3440 SCF= 6 NormRD= 0.003841085462 Uele= -15.543815992322 3441 SCF= 7 NormRD= 0.000398418251 Uele= -15.544932795002 3442 SCF= 8 NormRD= 0.000104466947 Uele= -15.544448364652 3443 SCF= 9 NormRD= 0.000013892469 Uele= -15.544493378735 3444 SCF= 10 NormRD= 0.000009276418 Uele= -15.544505074151 3445 SCF= 11 NormRD= 0.000001442385 Uele= -15.544500267439 3446 SCF= 12 NormRD= 0.000000200624 Uele= -15.544499150153 3447 SCF= 13 NormRD= 0.000000061593 Uele= -15.544499687286 3448 SCF= 14 NormRD= 0.000000009209 Uele= -15.544499545494 3449 SCF= 15 NormRD= 0.000000001723 Uele= -15.544499559824 3450 SCF= 16 NormRD= 0.000000000542 Uele= -15.544499558682 3451 SCF= 17 NormRD= 0.000000000284 Uele= -15.544499559155 3452 3453******************************************************* 3454 Total energy (Hartree) at MD =48 3455******************************************************* 3456 3457 Uele. -15.544499559155 3458 3459 Ukin. 41.103418753891 3460 UH0. -142.512612270676 3461 UH1. 0.222870816250 3462 Una. -44.896612398590 3463 Unl. 6.163850312194 3464 Uxc0. -7.999437549028 3465 Uxc1. -7.999437549028 3466 Ucore. 98.714784394321 3467 Uhub. 0.000000000000 3468 Ucs. 0.000000000000 3469 Uzs. 0.000000000000 3470 Uzo. 0.000000000000 3471 Uef. 0.000000000000 3472 UvdW 0.000000000000 3473 Utot. -57.203175490664 3474 3475 Note: 3476 3477 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3478 3479 Uene: band energy 3480 Ukin: kinetic energy 3481 UH0: electric part of screened Coulomb energy 3482 UH1: difference electron-electron Coulomb energy 3483 Una: neutral atom potential energy 3484 Unl: non-local potential energy 3485 Uxc0: exchange-correlation energy for alpha spin 3486 Uxc1: exchange-correlation energy for beta spin 3487 Ucore: core-core Coulomb energy 3488 Uhub: LDA+U energy 3489 Ucs: constraint energy for spin orientation 3490 Uzs: Zeeman term for spin magnetic moment 3491 Uzo: Zeeman term for orbital magnetic moment 3492 Uef: electric energy by electric field 3493 UvdW: semi-empirical vdW energy 3494 3495 (see also PRB 72, 045121(2005) for the energy contributions) 3496 3497 3498 3499 Chemical potential (Hartree) -0.117187500000 3500 3501*********************************************************** 3502*********************************************************** 3503 SCF history at MD=49 3504*********************************************************** 3505*********************************************************** 3506 3507 SCF= 1 NormRD= 1.000000000000 Uele= -15.560322945803 3508 SCF= 2 NormRD= 0.013033976090 Uele= -15.526668384089 3509 SCF= 3 NormRD= 0.005463653289 Uele= -15.534378029562 3510 SCF= 4 NormRD= 0.003017316102 Uele= -15.538403064028 3511 SCF= 5 NormRD= 0.002444887904 Uele= -15.544102909492 3512 SCF= 6 NormRD= 0.001441664080 Uele= -15.543084325883 3513 SCF= 7 NormRD= 0.000152050949 Uele= -15.543437010581 3514 SCF= 8 NormRD= 0.000039253497 Uele= -15.543559617326 3515 SCF= 9 NormRD= 0.000016319415 Uele= -15.543563390842 3516 SCF= 10 NormRD= 0.000004933314 Uele= -15.543558769294 3517 SCF= 11 NormRD= 0.000000879056 Uele= -15.543557587541 3518 SCF= 12 NormRD= 0.000000132499 Uele= -15.543559163926 3519 SCF= 13 NormRD= 0.000000026071 Uele= -15.543558852431 3520 SCF= 14 NormRD= 0.000000003697 Uele= -15.543558908547 3521 SCF= 15 NormRD= 0.000000000702 Uele= -15.543558907240 3522 SCF= 16 NormRD= 0.000000000195 Uele= -15.543558906157 3523 SCF= 17 NormRD= 0.000000000162 Uele= -15.543558906420 3524 3525******************************************************* 3526 Total energy (Hartree) at MD =49 3527******************************************************* 3528 3529 Uele. -15.543558906420 3530 3531 Ukin. 41.107244541321 3532 UH0. -142.491244398869 3533 UH1. 0.223017116127 3534 Una. -44.902316958317 3535 Unl. 6.163726704240 3536 Uxc0. -7.999930880144 3537 Uxc1. -7.999930880144 3538 Ucore. 98.696175045240 3539 Uhub. 0.000000000000 3540 Ucs. 0.000000000000 3541 Uzs. 0.000000000000 3542 Uzo. 0.000000000000 3543 Uef. 0.000000000000 3544 UvdW 0.000000000000 3545 Utot. -57.203259710546 3546 3547 Note: 3548 3549 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3550 3551 Uene: band energy 3552 Ukin: kinetic energy 3553 UH0: electric part of screened Coulomb energy 3554 UH1: difference electron-electron Coulomb energy 3555 Una: neutral atom potential energy 3556 Unl: non-local potential energy 3557 Uxc0: exchange-correlation energy for alpha spin 3558 Uxc1: exchange-correlation energy for beta spin 3559 Ucore: core-core Coulomb energy 3560 Uhub: LDA+U energy 3561 Ucs: constraint energy for spin orientation 3562 Uzs: Zeeman term for spin magnetic moment 3563 Uzo: Zeeman term for orbital magnetic moment 3564 Uef: electric energy by electric field 3565 UvdW: semi-empirical vdW energy 3566 3567 (see also PRB 72, 045121(2005) for the energy contributions) 3568 3569 3570 3571 Chemical potential (Hartree) -0.117187500000 3572 3573*********************************************************** 3574*********************************************************** 3575 SCF history at MD=50 3576*********************************************************** 3577*********************************************************** 3578 3579 SCF= 1 NormRD= 1.000000000000 Uele= -15.541995015088 3580 SCF= 2 NormRD= 0.004702446647 Uele= -15.539788771782 3581 SCF= 3 NormRD= 0.001935088303 Uele= -15.540572730748 3582 SCF= 4 NormRD= 0.001240755143 Uele= -15.540976616704 3583 SCF= 5 NormRD= 0.001626506598 Uele= -15.541424625183 3584 SCF= 6 NormRD= 0.000284519991 Uele= -15.541331472777 3585 SCF= 7 NormRD= 0.000045340489 Uele= -15.541469185006 3586 SCF= 8 NormRD= 0.000014929576 Uele= -15.541463862221 3587 SCF= 9 NormRD= 0.000004926821 Uele= -15.541467109116 3588 SCF= 10 NormRD= 0.000000387057 Uele= -15.541465382314 3589 SCF= 11 NormRD= 0.000000130012 Uele= -15.541465550844 3590 SCF= 12 NormRD= 0.000000066752 Uele= -15.541465595402 3591 SCF= 13 NormRD= 0.000000010306 Uele= -15.541465521456 3592 SCF= 14 NormRD= 0.000000001627 Uele= -15.541465549521 3593 SCF= 15 NormRD= 0.000000000295 Uele= -15.541465546387 3594 SCF= 16 NormRD= 0.000000000030 Uele= -15.541465546816 3595 3596******************************************************* 3597 Total energy (Hartree) at MD =50 3598******************************************************* 3599 3600 Uele. -15.541465546816 3601 3602 Ukin. 41.109489650366 3603 UH0. -142.473143541270 3604 UH1. 0.223020345173 3605 Una. -44.903294561162 3606 Unl. 6.162489104905 3607 Uxc0. -8.000081658164 3608 Uxc1. -8.000081658164 3609 Ucore. 98.678274768944 3610 Uhub. 0.000000000000 3611 Ucs. 0.000000000000 3612 Uzs. 0.000000000000 3613 Uzo. 0.000000000000 3614 Uef. 0.000000000000 3615 UvdW 0.000000000000 3616 Utot. -57.203327549372 3617 3618 Note: 3619 3620 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3621 3622 Uene: band energy 3623 Ukin: kinetic energy 3624 UH0: electric part of screened Coulomb energy 3625 UH1: difference electron-electron Coulomb energy 3626 Una: neutral atom potential energy 3627 Unl: non-local potential energy 3628 Uxc0: exchange-correlation energy for alpha spin 3629 Uxc1: exchange-correlation energy for beta spin 3630 Ucore: core-core Coulomb energy 3631 Uhub: LDA+U energy 3632 Ucs: constraint energy for spin orientation 3633 Uzs: Zeeman term for spin magnetic moment 3634 Uzo: Zeeman term for orbital magnetic moment 3635 Uef: electric energy by electric field 3636 UvdW: semi-empirical vdW energy 3637 3638 (see also PRB 72, 045121(2005) for the energy contributions) 3639 3640 3641 3642 Chemical potential (Hartree) -0.117187500000 3643 3644*********************************************************** 3645*********************************************************** 3646 SCF history at MD=51 3647*********************************************************** 3648*********************************************************** 3649 3650 SCF= 1 NormRD= 1.000000000000 Uele= -15.480304834778 3651 SCF= 2 NormRD= 0.024480312279 Uele= -15.555335235184 3652 SCF= 3 NormRD= 0.010050578004 Uele= -15.538347343244 3653 SCF= 4 NormRD= 0.005241812843 Uele= -15.529427855469 3654 SCF= 5 NormRD= 0.003775916715 Uele= -15.515028760609 3655 SCF= 6 NormRD= 0.002703644870 Uele= -15.518353631437 3656 SCF= 7 NormRD= 0.000465303455 Uele= -15.518236573280 3657 SCF= 8 NormRD= 0.000156855273 Uele= -15.517593659087 3658 SCF= 9 NormRD= 0.000025542514 Uele= -15.517682714437 3659 SCF= 10 NormRD= 0.000003258137 Uele= -15.517710120984 3660 SCF= 11 NormRD= 0.000001060668 Uele= -15.517711218202 3661 SCF= 12 NormRD= 0.000000322961 Uele= -15.517711154166 3662 SCF= 13 NormRD= 0.000000044106 Uele= -15.517711548326 3663 SCF= 14 NormRD= 0.000000009538 Uele= -15.517711526936 3664 SCF= 15 NormRD= 0.000000001370 Uele= -15.517711547761 3665 SCF= 16 NormRD= 0.000000000107 Uele= -15.517711545508 3666 SCF= 17 NormRD= 0.000000000058 Uele= -15.517711545453 3667 3668******************************************************* 3669 Total energy (Hartree) at MD =51 3670******************************************************* 3671 3672 Uele. -15.517711545453 3673 3674 Ukin. 41.077028688605 3675 UH0. -142.273750033457 3676 UH1. 0.222684333135 3677 Una. -44.847146874475 3678 Unl. 6.159111793461 3679 Uxc0. -7.995453860107 3680 Uxc1. -7.995453860107 3681 Ucore. 98.449671418524 3682 Uhub. 0.000000000000 3683 Ucs. 0.000000000000 3684 Uzs. 0.000000000000 3685 Uzo. 0.000000000000 3686 Uef. 0.000000000000 3687 UvdW 0.000000000000 3688 Utot. -57.203308394421 3689 3690 Note: 3691 3692 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3693 3694 Uene: band energy 3695 Ukin: kinetic energy 3696 UH0: electric part of screened Coulomb energy 3697 UH1: difference electron-electron Coulomb energy 3698 Una: neutral atom potential energy 3699 Unl: non-local potential energy 3700 Uxc0: exchange-correlation energy for alpha spin 3701 Uxc1: exchange-correlation energy for beta spin 3702 Ucore: core-core Coulomb energy 3703 Uhub: LDA+U energy 3704 Ucs: constraint energy for spin orientation 3705 Uzs: Zeeman term for spin magnetic moment 3706 Uzo: Zeeman term for orbital magnetic moment 3707 Uef: electric energy by electric field 3708 UvdW: semi-empirical vdW energy 3709 3710 (see also PRB 72, 045121(2005) for the energy contributions) 3711 3712 3713 3714 Chemical potential (Hartree) -0.117187500000 3715 3716*********************************************************** 3717*********************************************************** 3718 SCF history at MD=52 3719*********************************************************** 3720*********************************************************** 3721 3722 SCF= 1 NormRD= 1.000000000000 Uele= -15.567853849317 3723 SCF= 2 NormRD= 0.013129924390 Uele= -15.525991675450 3724 SCF= 3 NormRD= 0.006070550165 Uele= -15.536437590979 3725 SCF= 4 NormRD= 0.003226315418 Uele= -15.541802189381 3726 SCF= 5 NormRD= 0.001715778119 Uele= -15.549058123124 3727 SCF= 6 NormRD= 0.001354219839 Uele= -15.548081620301 3728 SCF= 7 NormRD= 0.000164051391 Uele= -15.548275112551 3729 SCF= 8 NormRD= 0.000048387330 Uele= -15.548445902011 3730 SCF= 9 NormRD= 0.000015731430 Uele= -15.548420064611 3731 SCF= 10 NormRD= 0.000002492332 Uele= -15.548407056269 3732 SCF= 11 NormRD= 0.000000361329 Uele= -15.548409821583 3733 SCF= 12 NormRD= 0.000000145166 Uele= -15.548409928089 3734 SCF= 13 NormRD= 0.000000025510 Uele= -15.548409751468 3735 SCF= 14 NormRD= 0.000000001966 Uele= -15.548409781871 3736 SCF= 15 NormRD= 0.000000000539 Uele= -15.548409778708 3737 SCF= 16 NormRD= 0.000000000096 Uele= -15.548409779443 3738 3739******************************************************* 3740 Total energy (Hartree) at MD =52 3741******************************************************* 3742 3743 Uele. -15.548409779443 3744 3745 Ukin. 41.135974688084 3746 UH0. -142.518337937420 3747 UH1. 0.223321025869 3748 Una. -44.938876667552 3749 Unl. 6.159671994213 3750 Uxc0. -8.003051901746 3751 Uxc1. -8.003051901746 3752 Ucore. 98.740881154997 3753 Uhub. 0.000000000000 3754 Ucs. 0.000000000000 3755 Uzs. 0.000000000000 3756 Uzo. 0.000000000000 3757 Uef. 0.000000000000 3758 UvdW 0.000000000000 3759 Utot. -57.203469545301 3760 3761 Note: 3762 3763 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3764 3765 Uene: band energy 3766 Ukin: kinetic energy 3767 UH0: electric part of screened Coulomb energy 3768 UH1: difference electron-electron Coulomb energy 3769 Una: neutral atom potential energy 3770 Unl: non-local potential energy 3771 Uxc0: exchange-correlation energy for alpha spin 3772 Uxc1: exchange-correlation energy for beta spin 3773 Ucore: core-core Coulomb energy 3774 Uhub: LDA+U energy 3775 Ucs: constraint energy for spin orientation 3776 Uzs: Zeeman term for spin magnetic moment 3777 Uzo: Zeeman term for orbital magnetic moment 3778 Uef: electric energy by electric field 3779 UvdW: semi-empirical vdW energy 3780 3781 (see also PRB 72, 045121(2005) for the energy contributions) 3782 3783 3784 3785 Chemical potential (Hartree) -0.117187500000 3786 3787*********************************************************** 3788*********************************************************** 3789 SCF history at MD=53 3790*********************************************************** 3791*********************************************************** 3792 3793 SCF= 1 NormRD= 1.000000000000 Uele= -15.545230580371 3794 SCF= 2 NormRD= 0.003532087843 Uele= -15.544300136678 3795 SCF= 3 NormRD= 0.000932111398 Uele= -15.544297676412 3796 SCF= 4 NormRD= 0.000577227196 Uele= -15.544326807461 3797 SCF= 5 NormRD= 0.000774987547 Uele= -15.544469200299 3798 SCF= 6 NormRD= 0.000186305831 Uele= -15.544470344054 3799 SCF= 7 NormRD= 0.000037528501 Uele= -15.544480398844 3800 SCF= 8 NormRD= 0.000011809563 Uele= -15.544454713761 3801 SCF= 9 NormRD= 0.000001520487 Uele= -15.544461685103 3802 SCF= 10 NormRD= 0.000000514822 Uele= -15.544463449853 3803 SCF= 11 NormRD= 0.000000158971 Uele= -15.544462452513 3804 SCF= 12 NormRD= 0.000000031455 Uele= -15.544462530873 3805 SCF= 13 NormRD= 0.000000005792 Uele= -15.544462583485 3806 SCF= 14 NormRD= 0.000000000725 Uele= -15.544462570375 3807 SCF= 15 NormRD= 0.000000000214 Uele= -15.544462570813 3808 3809******************************************************* 3810 Total energy (Hartree) at MD =53 3811******************************************************* 3812 3813 Uele. -15.544462570813 3814 3815 Ukin. 41.127921153899 3816 UH0. -142.478817812289 3817 UH1. 0.223213785211 3818 Una. -44.926044597795 3819 Unl. 6.159328584094 3820 Uxc0. -8.001999528139 3821 Uxc1. -8.001999528139 3822 Ucore. 98.694842416812 3823 Uhub. 0.000000000000 3824 Ucs. 0.000000000000 3825 Uzs. 0.000000000000 3826 Uzo. 0.000000000000 3827 Uef. 0.000000000000 3828 UvdW 0.000000000000 3829 Utot. -57.203555526345 3830 3831 Note: 3832 3833 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3834 3835 Uene: band energy 3836 Ukin: kinetic energy 3837 UH0: electric part of screened Coulomb energy 3838 UH1: difference electron-electron Coulomb energy 3839 Una: neutral atom potential energy 3840 Unl: non-local potential energy 3841 Uxc0: exchange-correlation energy for alpha spin 3842 Uxc1: exchange-correlation energy for beta spin 3843 Ucore: core-core Coulomb energy 3844 Uhub: LDA+U energy 3845 Ucs: constraint energy for spin orientation 3846 Uzs: Zeeman term for spin magnetic moment 3847 Uzo: Zeeman term for orbital magnetic moment 3848 Uef: electric energy by electric field 3849 UvdW: semi-empirical vdW energy 3850 3851 (see also PRB 72, 045121(2005) for the energy contributions) 3852 3853 3854 3855 Chemical potential (Hartree) -0.117187500000 3856 3857*********************************************************** 3858*********************************************************** 3859 SCF history at MD=54 3860*********************************************************** 3861*********************************************************** 3862 3863 SCF= 1 NormRD= 1.000000000000 Uele= -15.473811158475 3864 SCF= 2 NormRD= 0.036938500467 Uele= -15.560881559466 3865 SCF= 3 NormRD= 0.012450077069 Uele= -15.542365362011 3866 SCF= 4 NormRD= 0.006491172830 Uele= -15.532548288537 3867 SCF= 5 NormRD= 0.006450931591 Uele= -15.514909543893 3868 SCF= 6 NormRD= 0.003505635402 Uele= -15.520057197343 3869 SCF= 7 NormRD= 0.000625747875 Uele= -15.520000030783 3870 SCF= 8 NormRD= 0.000185924442 Uele= -15.519065919883 3871 SCF= 9 NormRD= 0.000028369331 Uele= -15.519165519620 3872 SCF= 10 NormRD= 0.000005581558 Uele= -15.519193058333 3873 SCF= 11 NormRD= 0.000001965774 Uele= -15.519196008362 3874 SCF= 12 NormRD= 0.000000524186 Uele= -15.519194680895 3875 SCF= 13 NormRD= 0.000000072851 Uele= -15.519195599741 3876 SCF= 14 NormRD= 0.000000014356 Uele= -15.519195577500 3877 SCF= 15 NormRD= 0.000000002621 Uele= -15.519195599187 3878 SCF= 16 NormRD= 0.000000000156 Uele= -15.519195596153 3879 SCF= 17 NormRD= 0.000000000200 Uele= -15.519195595826 3880 3881******************************************************* 3882 Total energy (Hartree) at MD =54 3883******************************************************* 3884 3885 Uele. -15.519195595826 3886 3887 Ukin. 41.065696785139 3888 UH0. -142.208202727078 3889 UH1. 0.222499201767 3890 Una. -44.833300902853 3891 Unl. 6.160418726755 3892 Uxc0. -7.994013371654 3893 Uxc1. -7.994013371654 3894 Ucore. 98.377531255698 3895 Uhub. 0.000000000000 3896 Ucs. 0.000000000000 3897 Uzs. 0.000000000000 3898 Uzo. 0.000000000000 3899 Uef. 0.000000000000 3900 UvdW 0.000000000000 3901 Utot. -57.203384403881 3902 3903 Note: 3904 3905 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3906 3907 Uene: band energy 3908 Ukin: kinetic energy 3909 UH0: electric part of screened Coulomb energy 3910 UH1: difference electron-electron Coulomb energy 3911 Una: neutral atom potential energy 3912 Unl: non-local potential energy 3913 Uxc0: exchange-correlation energy for alpha spin 3914 Uxc1: exchange-correlation energy for beta spin 3915 Ucore: core-core Coulomb energy 3916 Uhub: LDA+U energy 3917 Ucs: constraint energy for spin orientation 3918 Uzs: Zeeman term for spin magnetic moment 3919 Uzo: Zeeman term for orbital magnetic moment 3920 Uef: electric energy by electric field 3921 UvdW: semi-empirical vdW energy 3922 3923 (see also PRB 72, 045121(2005) for the energy contributions) 3924 3925 3926 3927 Chemical potential (Hartree) -0.117187500000 3928 3929*********************************************************** 3930*********************************************************** 3931 SCF history at MD=55 3932*********************************************************** 3933*********************************************************** 3934 3935 SCF= 1 NormRD= 1.000000000000 Uele= -15.602712282737 3936 SCF= 2 NormRD= 0.041506722045 Uele= -15.507223928527 3937 SCF= 3 NormRD= 0.012798831245 Uele= -15.527259162204 3938 SCF= 4 NormRD= 0.006580413494 Uele= -15.537990827853 3939 SCF= 5 NormRD= 0.006868870569 Uele= -15.557469054871 3940 SCF= 6 NormRD= 0.003142474383 Uele= -15.551838600643 3941 SCF= 7 NormRD= 0.000644927832 Uele= -15.551725536386 3942 SCF= 8 NormRD= 0.000184430351 Uele= -15.552593155427 3943 SCF= 9 NormRD= 0.000030889772 Uele= -15.552512888748 3944 SCF= 10 NormRD= 0.000006034048 Uele= -15.552486855871 3945 SCF= 11 NormRD= 0.000002603671 Uele= -15.552478918640 3946 SCF= 12 NormRD= 0.000000387837 Uele= -15.552481297060 3947 SCF= 13 NormRD= 0.000000052407 Uele= -15.552480682982 3948 SCF= 14 NormRD= 0.000000012273 Uele= -15.552480711350 3949 SCF= 15 NormRD= 0.000000001255 Uele= -15.552480701800 3950 SCF= 16 NormRD= 0.000000000195 Uele= -15.552480700161 3951 SCF= 17 NormRD= 0.000000000030 Uele= -15.552480700170 3952 3953******************************************************* 3954 Total energy (Hartree) at MD =55 3955******************************************************* 3956 3957 Uele. -15.552480700170 3958 3959 Ukin. 41.143166663787 3960 UH0. -142.537836043877 3961 UH1. 0.223276604387 3962 Una. -44.948383466788 3963 Unl. 6.158814721259 3964 Uxc0. -8.003824996024 3965 Uxc1. -8.003824996024 3966 Ucore. 98.764976541985 3967 Uhub. 0.000000000000 3968 Ucs. 0.000000000000 3969 Uzs. 0.000000000000 3970 Uzo. 0.000000000000 3971 Uef. 0.000000000000 3972 UvdW 0.000000000000 3973 Utot. -57.203634971294 3974 3975 Note: 3976 3977 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3978 3979 Uene: band energy 3980 Ukin: kinetic energy 3981 UH0: electric part of screened Coulomb energy 3982 UH1: difference electron-electron Coulomb energy 3983 Una: neutral atom potential energy 3984 Unl: non-local potential energy 3985 Uxc0: exchange-correlation energy for alpha spin 3986 Uxc1: exchange-correlation energy for beta spin 3987 Ucore: core-core Coulomb energy 3988 Uhub: LDA+U energy 3989 Ucs: constraint energy for spin orientation 3990 Uzs: Zeeman term for spin magnetic moment 3991 Uzo: Zeeman term for orbital magnetic moment 3992 Uef: electric energy by electric field 3993 UvdW: semi-empirical vdW energy 3994 3995 (see also PRB 72, 045121(2005) for the energy contributions) 3996 3997 3998 3999 Chemical potential (Hartree) -0.117187500000 4000 4001*********************************************************** 4002*********************************************************** 4003 SCF history at MD=56 4004*********************************************************** 4005*********************************************************** 4006 4007 SCF= 1 NormRD= 1.000000000000 Uele= -15.549068667038 4008 SCF= 2 NormRD= 0.002743072438 Uele= -15.548033865216 4009 SCF= 3 NormRD= 0.001350356005 Uele= -15.548065487027 4010 SCF= 4 NormRD= 0.000865069658 Uele= -15.548095204493 4011 SCF= 5 NormRD= 0.000732631464 Uele= -15.548218921414 4012 SCF= 6 NormRD= 0.000429121510 Uele= -15.548236336161 4013 SCF= 7 NormRD= 0.000069865179 Uele= -15.548236171506 4014 SCF= 8 NormRD= 0.000015312040 Uele= -15.548219471639 4015 SCF= 9 NormRD= 0.000003149506 Uele= -15.548227979045 4016 SCF= 10 NormRD= 0.000000838469 Uele= -15.548223706017 4017 SCF= 11 NormRD= 0.000000353877 Uele= -15.548225423140 4018 SCF= 12 NormRD= 0.000000050024 Uele= -15.548225198503 4019 SCF= 13 NormRD= 0.000000006637 Uele= -15.548225089553 4020 SCF= 14 NormRD= 0.000000001331 Uele= -15.548225103045 4021 SCF= 15 NormRD= 0.000000000221 Uele= -15.548225099944 4022 SCF= 16 NormRD= 0.000000000044 Uele= -15.548225100077 4023 4024******************************************************* 4025 Total energy (Hartree) at MD =56 4026******************************************************* 4027 4028 Uele. -15.548225100077 4029 4030 Ukin. 41.127319883062 4031 UH0. -142.480109552240 4032 UH1. 0.222964847829 4033 Una. -44.924942122853 4034 Unl. 6.159140850377 4035 Uxc0. -8.001843373162 4036 Uxc1. -8.001843373162 4037 Ucore. 98.695588978905 4038 Uhub. 0.000000000000 4039 Ucs. 0.000000000000 4040 Uzs. 0.000000000000 4041 Uzo. 0.000000000000 4042 Uef. 0.000000000000 4043 UvdW 0.000000000000 4044 Utot. -57.203723861245 4045 4046 Note: 4047 4048 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4049 4050 Uene: band energy 4051 Ukin: kinetic energy 4052 UH0: electric part of screened Coulomb energy 4053 UH1: difference electron-electron Coulomb energy 4054 Una: neutral atom potential energy 4055 Unl: non-local potential energy 4056 Uxc0: exchange-correlation energy for alpha spin 4057 Uxc1: exchange-correlation energy for beta spin 4058 Ucore: core-core Coulomb energy 4059 Uhub: LDA+U energy 4060 Ucs: constraint energy for spin orientation 4061 Uzs: Zeeman term for spin magnetic moment 4062 Uzo: Zeeman term for orbital magnetic moment 4063 Uef: electric energy by electric field 4064 UvdW: semi-empirical vdW energy 4065 4066 (see also PRB 72, 045121(2005) for the energy contributions) 4067 4068 4069 4070 Chemical potential (Hartree) -0.117187500000 4071 4072*********************************************************** 4073*********************************************************** 4074 SCF history at MD=57 4075*********************************************************** 4076*********************************************************** 4077 4078 SCF= 1 NormRD= 1.000000000000 Uele= -15.537373369540 4079 SCF= 2 NormRD= 0.007717132446 Uele= -15.560525726470 4080 SCF= 3 NormRD= 0.003005522535 Uele= -15.555071106510 4081 SCF= 4 NormRD= 0.001521798102 Uele= -15.552225853283 4082 SCF= 5 NormRD= 0.001241752244 Uele= -15.547726748207 4083 SCF= 6 NormRD= 0.000644940326 Uele= -15.548623627777 4084 SCF= 7 NormRD= 0.000102212347 Uele= -15.548676132478 4085 SCF= 8 NormRD= 0.000030338823 Uele= -15.548583320096 4086 SCF= 9 NormRD= 0.000008316795 Uele= -15.548587042760 4087 SCF= 10 NormRD= 0.000001488455 Uele= -15.548591705934 4088 SCF= 11 NormRD= 0.000000449649 Uele= -15.548593424863 4089 SCF= 12 NormRD= 0.000000081380 Uele= -15.548592846518 4090 SCF= 13 NormRD= 0.000000008602 Uele= -15.548592984939 4091 SCF= 14 NormRD= 0.000000002302 Uele= -15.548592983431 4092 SCF= 15 NormRD= 0.000000000239 Uele= -15.548592987743 4093 SCF= 16 NormRD= 0.000000000032 Uele= -15.548592987541 4094 4095******************************************************* 4096 Total energy (Hartree) at MD =57 4097******************************************************* 4098 4099 Uele. -15.548592987541 4100 4101 Ukin. 41.120652415196 4102 UH0. -142.485130749605 4103 UH1. 0.222733969207 4104 Una. -44.915884106719 4105 Unl. 6.159975734568 4106 Uxc0. -8.001158741202 4107 Uxc1. -8.001158741202 4108 Ucore. 98.696222675325 4109 Uhub. 0.000000000000 4110 Ucs. 0.000000000000 4111 Uzs. 0.000000000000 4112 Uzo. 0.000000000000 4113 Uef. 0.000000000000 4114 UvdW 0.000000000000 4115 Utot. -57.203747544431 4116 4117 Note: 4118 4119 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4120 4121 Uene: band energy 4122 Ukin: kinetic energy 4123 UH0: electric part of screened Coulomb energy 4124 UH1: difference electron-electron Coulomb energy 4125 Una: neutral atom potential energy 4126 Unl: non-local potential energy 4127 Uxc0: exchange-correlation energy for alpha spin 4128 Uxc1: exchange-correlation energy for beta spin 4129 Ucore: core-core Coulomb energy 4130 Uhub: LDA+U energy 4131 Ucs: constraint energy for spin orientation 4132 Uzs: Zeeman term for spin magnetic moment 4133 Uzo: Zeeman term for orbital magnetic moment 4134 Uef: electric energy by electric field 4135 UvdW: semi-empirical vdW energy 4136 4137 (see also PRB 72, 045121(2005) for the energy contributions) 4138 4139 4140 4141 Chemical potential (Hartree) -0.117187500000 4142 4143*********************************************************** 4144*********************************************************** 4145 SCF history at MD=58 4146*********************************************************** 4147*********************************************************** 4148 4149 SCF= 1 NormRD= 1.000000000000 Uele= -15.558215094344 4150 SCF= 2 NormRD= 0.004695829236 Uele= -15.543332109197 4151 SCF= 3 NormRD= 0.002162244779 Uele= -15.546954219419 4152 SCF= 4 NormRD= 0.001199056671 Uele= -15.548841500153 4153 SCF= 5 NormRD= 0.000751412307 Uele= -15.551378930543 4154 SCF= 6 NormRD= 0.000563884260 Uele= -15.551007960690 4155 SCF= 7 NormRD= 0.000073459666 Uele= -15.551134887610 4156 SCF= 8 NormRD= 0.000011885066 Uele= -15.551213457583 4157 SCF= 9 NormRD= 0.000006380991 Uele= -15.551210605554 4158 SCF= 10 NormRD= 0.000001171817 Uele= -15.551208349504 4159 SCF= 11 NormRD= 0.000000346072 Uele= -15.551208212477 4160 SCF= 12 NormRD= 0.000000054866 Uele= -15.551208590891 4161 SCF= 13 NormRD= 0.000000009710 Uele= -15.551208489369 4162 SCF= 14 NormRD= 0.000000000935 Uele= -15.551208503520 4163 SCF= 15 NormRD= 0.000000000237 Uele= -15.551208503214 4164 4165******************************************************* 4166 Total energy (Hartree) at MD =58 4167******************************************************* 4168 4169 Uele. -15.551208503214 4170 4171 Ukin. 41.124852808779 4172 UH0. -142.518049935814 4173 UH1. 0.222568647013 4174 Una. -44.921073475126 4175 Unl. 6.159695123311 4176 Uxc0. -8.001690617991 4177 Uxc1. -8.001690617991 4178 Ucore. 98.731617416984 4179 Uhub. 0.000000000000 4180 Ucs. 0.000000000000 4181 Uzs. 0.000000000000 4182 Uzo. 0.000000000000 4183 Uef. 0.000000000000 4184 UvdW 0.000000000000 4185 Utot. -57.203770650834 4186 4187 Note: 4188 4189 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4190 4191 Uene: band energy 4192 Ukin: kinetic energy 4193 UH0: electric part of screened Coulomb energy 4194 UH1: difference electron-electron Coulomb energy 4195 Una: neutral atom potential energy 4196 Unl: non-local potential energy 4197 Uxc0: exchange-correlation energy for alpha spin 4198 Uxc1: exchange-correlation energy for beta spin 4199 Ucore: core-core Coulomb energy 4200 Uhub: LDA+U energy 4201 Ucs: constraint energy for spin orientation 4202 Uzs: Zeeman term for spin magnetic moment 4203 Uzo: Zeeman term for orbital magnetic moment 4204 Uef: electric energy by electric field 4205 UvdW: semi-empirical vdW energy 4206 4207 (see also PRB 72, 045121(2005) for the energy contributions) 4208 4209 4210 4211 Chemical potential (Hartree) -0.117187500000 4212 4213*********************************************************** 4214*********************************************************** 4215 SCF history at MD=59 4216*********************************************************** 4217*********************************************************** 4218 4219 SCF= 1 NormRD= 1.000000000000 Uele= -15.550115673180 4220 SCF= 2 NormRD= 0.003719491349 Uele= -15.558697051506 4221 SCF= 3 NormRD= 0.001883840041 Uele= -15.556437445277 4222 SCF= 4 NormRD= 0.001064112388 Uele= -15.555350092143 4223 SCF= 5 NormRD= 0.000429824070 Uele= -15.554365069754 4224 SCF= 6 NormRD= 0.000249382807 Uele= -15.554204005654 4225 SCF= 7 NormRD= 0.000092207828 Uele= -15.554183304538 4226 SCF= 8 NormRD= 0.000012783011 Uele= -15.554174613694 4227 SCF= 9 NormRD= 0.000003197851 Uele= -15.554169238244 4228 SCF= 10 NormRD= 0.000001672444 Uele= -15.554173128784 4229 SCF= 11 NormRD= 0.000000256326 Uele= -15.554173203412 4230 SCF= 12 NormRD= 0.000000040514 Uele= -15.554172700913 4231 SCF= 13 NormRD= 0.000000006406 Uele= -15.554172786579 4232 SCF= 14 NormRD= 0.000000000906 Uele= -15.554172775750 4233 SCF= 15 NormRD= 0.000000000242 Uele= -15.554172776820 4234 SCF= 16 NormRD= 0.000000000016 Uele= -15.554172777016 4235 4236******************************************************* 4237 Total energy (Hartree) at MD =59 4238******************************************************* 4239 4240 Uele. -15.554172777016 4241 4242 Ukin. 41.131116198010 4243 UH0. -142.544096113934 4244 UH1. 0.222471603218 4245 Una. -44.929801703270 4246 Unl. 6.159672313763 4247 Uxc0. -8.002508976709 4248 Uxc1. -8.002508976709 4249 Ucore. 98.761872031928 4250 Uhub. 0.000000000000 4251 Ucs. 0.000000000000 4252 Uzs. 0.000000000000 4253 Uzo. 0.000000000000 4254 Uef. 0.000000000000 4255 UvdW 0.000000000000 4256 Utot. -57.203783623703 4257 4258 Note: 4259 4260 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4261 4262 Uene: band energy 4263 Ukin: kinetic energy 4264 UH0: electric part of screened Coulomb energy 4265 UH1: difference electron-electron Coulomb energy 4266 Una: neutral atom potential energy 4267 Unl: non-local potential energy 4268 Uxc0: exchange-correlation energy for alpha spin 4269 Uxc1: exchange-correlation energy for beta spin 4270 Ucore: core-core Coulomb energy 4271 Uhub: LDA+U energy 4272 Ucs: constraint energy for spin orientation 4273 Uzs: Zeeman term for spin magnetic moment 4274 Uzo: Zeeman term for orbital magnetic moment 4275 Uef: electric energy by electric field 4276 UvdW: semi-empirical vdW energy 4277 4278 (see also PRB 72, 045121(2005) for the energy contributions) 4279 4280 4281 4282 Chemical potential (Hartree) -0.117187500000 4283 4284*********************************************************** 4285*********************************************************** 4286 SCF history at MD=60 4287*********************************************************** 4288*********************************************************** 4289 4290 SCF= 1 NormRD= 1.000000000000 Uele= -15.555082084575 4291 SCF= 2 NormRD= 0.001255930398 Uele= -15.554041346063 4292 SCF= 3 NormRD= 0.000586489540 Uele= -15.554380187641 4293 SCF= 4 NormRD= 0.000360540818 Uele= -15.554509411715 4294 SCF= 5 NormRD= 0.000311960557 Uele= -15.554405678985 4295 SCF= 6 NormRD= 0.000175978157 Uele= -15.554512211580 4296 SCF= 7 NormRD= 0.000016407485 Uele= -15.554584545411 4297 SCF= 8 NormRD= 0.000003380568 Uele= -15.554564646000 4298 SCF= 9 NormRD= 0.000001654949 Uele= -15.554565506209 4299 SCF= 10 NormRD= 0.000000262048 Uele= -15.554566304764 4300 SCF= 11 NormRD= 0.000000101719 Uele= -15.554565868341 4301 SCF= 12 NormRD= 0.000000010873 Uele= -15.554565942093 4302 SCF= 13 NormRD= 0.000000002896 Uele= -15.554565961321 4303 SCF= 14 NormRD= 0.000000000417 Uele= -15.554565954614 4304 SCF= 15 NormRD= 0.000000000072 Uele= -15.554565955050 4305 4306******************************************************* 4307 Total energy (Hartree) at MD =60 4308******************************************************* 4309 4310 Uele. -15.554565955050 4311 4312 Ukin. 41.133617253139 4313 UH0. -142.547204094327 4314 UH1. 0.222475017654 4315 Una. -44.933212117952 4316 Unl. 6.159497134827 4317 Uxc0. -8.002806101607 4318 Uxc1. -8.002806101607 4319 Ucore. 98.766651819028 4320 Uhub. 0.000000000000 4321 Ucs. 0.000000000000 4322 Uzs. 0.000000000000 4323 Uzo. 0.000000000000 4324 Uef. 0.000000000000 4325 UvdW 0.000000000000 4326 Utot. -57.203787190846 4327 4328 Note: 4329 4330 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4331 4332 Uene: band energy 4333 Ukin: kinetic energy 4334 UH0: electric part of screened Coulomb energy 4335 UH1: difference electron-electron Coulomb energy 4336 Una: neutral atom potential energy 4337 Unl: non-local potential energy 4338 Uxc0: exchange-correlation energy for alpha spin 4339 Uxc1: exchange-correlation energy for beta spin 4340 Ucore: core-core Coulomb energy 4341 Uhub: LDA+U energy 4342 Ucs: constraint energy for spin orientation 4343 Uzs: Zeeman term for spin magnetic moment 4344 Uzo: Zeeman term for orbital magnetic moment 4345 Uef: electric energy by electric field 4346 UvdW: semi-empirical vdW energy 4347 4348 (see also PRB 72, 045121(2005) for the energy contributions) 4349 4350 4351 4352 Chemical potential (Hartree) -0.117187500000 4353 4354*********************************************************** 4355*********************************************************** 4356 SCF history at MD=61 4357*********************************************************** 4358*********************************************************** 4359 4360 SCF= 1 NormRD= 1.000000000000 Uele= -15.551646748155 4361 SCF= 2 NormRD= 0.002173774648 Uele= -15.556375143655 4362 SCF= 3 NormRD= 0.000804447893 Uele= -15.555272888100 4363 SCF= 4 NormRD= 0.000435493749 Uele= -15.554712598267 4364 SCF= 5 NormRD= 0.000419024170 Uele= -15.553926774314 4365 SCF= 6 NormRD= 0.000209005419 Uele= -15.554117091181 4366 SCF= 7 NormRD= 0.000015878935 Uele= -15.554046750285 4367 SCF= 8 NormRD= 0.000002609004 Uele= -15.554026515428 4368 SCF= 9 NormRD= 0.000001453387 Uele= -15.554031825775 4369 SCF= 10 NormRD= 0.000000342657 Uele= -15.554031425559 4370 SCF= 11 NormRD= 0.000000040416 Uele= -15.554031001825 4371 SCF= 12 NormRD= 0.000000005952 Uele= -15.554031089521 4372 SCF= 13 NormRD= 0.000000001491 Uele= -15.554031083556 4373 SCF= 14 NormRD= 0.000000000492 Uele= -15.554031084179 4374 4375******************************************************* 4376 Total energy (Hartree) at MD =61 4377******************************************************* 4378 4379 Uele. -15.554031084179 4380 4381 Ukin. 41.133078721742 4382 UH0. -142.535571721376 4383 UH1. 0.222481463004 4384 Una. -44.932745610302 4385 Unl. 6.159650360648 4386 Uxc0. -8.002757504055 4387 Uxc1. -8.002757504055 4388 Ucore. 98.754831592742 4389 Uhub. 0.000000000000 4390 Ucs. 0.000000000000 4391 Uzs. 0.000000000000 4392 Uzo. 0.000000000000 4393 Uef. 0.000000000000 4394 UvdW 0.000000000000 4395 Utot. -57.203790201653 4396 4397 Note: 4398 4399 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4400 4401 Uene: band energy 4402 Ukin: kinetic energy 4403 UH0: electric part of screened Coulomb energy 4404 UH1: difference electron-electron Coulomb energy 4405 Una: neutral atom potential energy 4406 Unl: non-local potential energy 4407 Uxc0: exchange-correlation energy for alpha spin 4408 Uxc1: exchange-correlation energy for beta spin 4409 Ucore: core-core Coulomb energy 4410 Uhub: LDA+U energy 4411 Ucs: constraint energy for spin orientation 4412 Uzs: Zeeman term for spin magnetic moment 4413 Uzo: Zeeman term for orbital magnetic moment 4414 Uef: electric energy by electric field 4415 UvdW: semi-empirical vdW energy 4416 4417 (see also PRB 72, 045121(2005) for the energy contributions) 4418 4419 4420 4421 Chemical potential (Hartree) -0.117187500000 4422 4423*********************************************************** 4424*********************************************************** 4425 SCF history at MD=62 4426*********************************************************** 4427*********************************************************** 4428 4429 SCF= 1 NormRD= 1.000000000000 Uele= -15.551404318076 4430 SCF= 2 NormRD= 0.001237922394 Uele= -15.555479316943 4431 SCF= 3 NormRD= 0.000510027692 Uele= -15.554582426609 4432 SCF= 4 NormRD= 0.000305635350 Uele= -15.554075489797 4433 SCF= 5 NormRD= 0.000338620413 Uele= -15.553290976614 4434 SCF= 6 NormRD= 0.000095533803 Uele= -15.553443982915 4435 SCF= 7 NormRD= 0.000022370819 Uele= -15.553360592767 4436 SCF= 8 NormRD= 0.000004122976 Uele= -15.553356291276 4437 SCF= 9 NormRD= 0.000001455229 Uele= -15.553356047756 4438 SCF= 10 NormRD= 0.000000400625 Uele= -15.553356507730 4439 SCF= 11 NormRD= 0.000000108196 Uele= -15.553356504509 4440 SCF= 12 NormRD= 0.000000012030 Uele= -15.553356394938 4441 SCF= 13 NormRD= 0.000000002238 Uele= -15.553356405649 4442 SCF= 14 NormRD= 0.000000000269 Uele= -15.553356401825 4443 SCF= 15 NormRD= 0.000000000077 Uele= -15.553356401672 4444 4445******************************************************* 4446 Total energy (Hartree) at MD =62 4447******************************************************* 4448 4449 Uele. -15.553356401672 4450 4451 Ukin. 41.131461162280 4452 UH0. -142.524615053736 4453 UH1. 0.222496984883 4454 Una. -44.930753833072 4455 Unl. 6.159845703692 4456 Uxc0. -8.002572021302 4457 Uxc1. -8.002572021302 4458 Ucore. 98.742917275424 4459 Uhub. 0.000000000000 4460 Ucs. 0.000000000000 4461 Uzs. 0.000000000000 4462 Uzo. 0.000000000000 4463 Uef. 0.000000000000 4464 UvdW 0.000000000000 4465 Utot. -57.203791803134 4466 4467 Note: 4468 4469 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4470 4471 Uene: band energy 4472 Ukin: kinetic energy 4473 UH0: electric part of screened Coulomb energy 4474 UH1: difference electron-electron Coulomb energy 4475 Una: neutral atom potential energy 4476 Unl: non-local potential energy 4477 Uxc0: exchange-correlation energy for alpha spin 4478 Uxc1: exchange-correlation energy for beta spin 4479 Ucore: core-core Coulomb energy 4480 Uhub: LDA+U energy 4481 Ucs: constraint energy for spin orientation 4482 Uzs: Zeeman term for spin magnetic moment 4483 Uzo: Zeeman term for orbital magnetic moment 4484 Uef: electric energy by electric field 4485 UvdW: semi-empirical vdW energy 4486 4487 (see also PRB 72, 045121(2005) for the energy contributions) 4488 4489 4490 4491 Chemical potential (Hartree) -0.117187500000 4492 4493*********************************************************** 4494*********************************************************** 4495 SCF history at MD=63 4496*********************************************************** 4497*********************************************************** 4498 4499 SCF= 1 NormRD= 1.000000000000 Uele= -15.551370780558 4500 SCF= 2 NormRD= 0.001341535196 Uele= -15.552545976957 4501 SCF= 3 NormRD= 0.000540249617 Uele= -15.552218292157 4502 SCF= 4 NormRD= 0.000310600978 Uele= -15.552076175716 4503 SCF= 5 NormRD= 0.000311427695 Uele= -15.552042696579 4504 SCF= 6 NormRD= 0.000135581923 Uele= -15.552020057470 4505 SCF= 7 NormRD= 0.000016552922 Uele= -15.551944920237 4506 SCF= 8 NormRD= 0.000004482037 Uele= -15.551962322008 4507 SCF= 9 NormRD= 0.000001572049 Uele= -15.551964236956 4508 SCF= 10 NormRD= 0.000000455351 Uele= -15.551962467725 4509 SCF= 11 NormRD= 0.000000073876 Uele= -15.551962567385 4510 SCF= 12 NormRD= 0.000000012628 Uele= -15.551962708809 4511 SCF= 13 NormRD= 0.000000002517 Uele= -15.551962680417 4512 SCF= 14 NormRD= 0.000000000318 Uele= -15.551962685524 4513 SCF= 15 NormRD= 0.000000000054 Uele= -15.551962685281 4514 4515******************************************************* 4516 Total energy (Hartree) at MD =63 4517******************************************************* 4518 4519 Uele. -15.551962685281 4520 4521 Ukin. 41.126121284991 4522 UH0. -142.496250524474 4523 UH1. 0.222524066342 4524 Una. -44.924360540908 4525 Unl. 6.160603446143 4526 Uxc0. -8.001951950594 4527 Uxc1. -8.001951950594 4528 Ucore. 98.711470766260 4529 Uhub. 0.000000000000 4530 Ucs. 0.000000000000 4531 Uzs. 0.000000000000 4532 Uzo. 0.000000000000 4533 Uef. 0.000000000000 4534 UvdW 0.000000000000 4535 Utot. -57.203795402833 4536 4537 Note: 4538 4539 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4540 4541 Uene: band energy 4542 Ukin: kinetic energy 4543 UH0: electric part of screened Coulomb energy 4544 UH1: difference electron-electron Coulomb energy 4545 Una: neutral atom potential energy 4546 Unl: non-local potential energy 4547 Uxc0: exchange-correlation energy for alpha spin 4548 Uxc1: exchange-correlation energy for beta spin 4549 Ucore: core-core Coulomb energy 4550 Uhub: LDA+U energy 4551 Ucs: constraint energy for spin orientation 4552 Uzs: Zeeman term for spin magnetic moment 4553 Uzo: Zeeman term for orbital magnetic moment 4554 Uef: electric energy by electric field 4555 UvdW: semi-empirical vdW energy 4556 4557 (see also PRB 72, 045121(2005) for the energy contributions) 4558 4559 4560 4561 Chemical potential (Hartree) -0.117187500000 4562 4563*********************************************************** 4564*********************************************************** 4565 SCF history at MD=64 4566*********************************************************** 4567*********************************************************** 4568 4569 SCF= 1 NormRD= 1.000000000000 Uele= -15.552743433003 4570 SCF= 2 NormRD= 0.001307041900 Uele= -15.551769039445 4571 SCF= 3 NormRD= 0.000732908222 Uele= -15.552151783949 4572 SCF= 4 NormRD= 0.000452939913 Uele= -15.552304962567 4573 SCF= 5 NormRD= 0.000238528906 Uele= -15.552163464883 4574 SCF= 6 NormRD= 0.000095822525 Uele= -15.552386576227 4575 SCF= 7 NormRD= 0.000043486958 Uele= -15.552392626560 4576 SCF= 8 NormRD= 0.000006925388 Uele= -15.552378530068 4577 SCF= 9 NormRD= 0.000002353713 Uele= -15.552374217083 4578 SCF= 10 NormRD= 0.000000805251 Uele= -15.552376023908 4579 SCF= 11 NormRD= 0.000000078418 Uele= -15.552375708567 4580 SCF= 12 NormRD= 0.000000013374 Uele= -15.552375647098 4581 SCF= 13 NormRD= 0.000000004090 Uele= -15.552375687302 4582 SCF= 14 NormRD= 0.000000000293 Uele= -15.552375677764 4583 SCF= 15 NormRD= 0.000000000108 Uele= -15.552375677804 4584 4585******************************************************* 4586 Total energy (Hartree) at MD =64 4587******************************************************* 4588 4589 Uele. -15.552375677804 4590 4591 Ukin. 41.125845099564 4592 UH0. -142.497563243922 4593 UH1. 0.222561431602 4594 Una. -44.924527375291 4595 Unl. 6.160817444418 4596 Uxc0. -8.001926910142 4597 Uxc1. -8.001926910142 4598 Ucore. 98.712921631221 4599 Uhub. 0.000000000000 4600 Ucs. 0.000000000000 4601 Uzs. 0.000000000000 4602 Uzo. 0.000000000000 4603 Uef. 0.000000000000 4604 UvdW 0.000000000000 4605 Utot. -57.203798832692 4606 4607 Note: 4608 4609 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4610 4611 Uene: band energy 4612 Ukin: kinetic energy 4613 UH0: electric part of screened Coulomb energy 4614 UH1: difference electron-electron Coulomb energy 4615 Una: neutral atom potential energy 4616 Unl: non-local potential energy 4617 Uxc0: exchange-correlation energy for alpha spin 4618 Uxc1: exchange-correlation energy for beta spin 4619 Ucore: core-core Coulomb energy 4620 Uhub: LDA+U energy 4621 Ucs: constraint energy for spin orientation 4622 Uzs: Zeeman term for spin magnetic moment 4623 Uzo: Zeeman term for orbital magnetic moment 4624 Uef: electric energy by electric field 4625 UvdW: semi-empirical vdW energy 4626 4627 (see also PRB 72, 045121(2005) for the energy contributions) 4628 4629 4630 4631 Chemical potential (Hartree) -0.117187500000 4632 4633*********************************************************** 4634*********************************************************** 4635 SCF history at MD=65 4636*********************************************************** 4637*********************************************************** 4638 4639 SCF= 1 NormRD= 1.000000000000 Uele= -15.553235704021 4640 SCF= 2 NormRD= 0.001401309994 Uele= -15.553366298242 4641 SCF= 3 NormRD= 0.000428832561 Uele= -15.553355530477 4642 SCF= 4 NormRD= 0.000255416998 Uele= -15.553361884042 4643 SCF= 5 NormRD= 0.000346526990 Uele= -15.553436635172 4644 SCF= 6 NormRD= 0.000086881755 Uele= -15.553401847891 4645 SCF= 7 NormRD= 0.000014788309 Uele= -15.553363989561 4646 SCF= 8 NormRD= 0.000004517787 Uele= -15.553388049152 4647 SCF= 9 NormRD= 0.000001332941 Uele= -15.553386439310 4648 SCF= 10 NormRD= 0.000000449968 Uele= -15.553384101267 4649 SCF= 11 NormRD= 0.000000090344 Uele= -15.553384632425 4650 SCF= 12 NormRD= 0.000000015964 Uele= -15.553384754771 4651 SCF= 13 NormRD= 0.000000001552 Uele= -15.553384744479 4652 SCF= 14 NormRD= 0.000000000308 Uele= -15.553384746894 4653 SCF= 15 NormRD= 0.000000000074 Uele= -15.553384746771 4654 4655******************************************************* 4656 Total energy (Hartree) at MD =65 4657******************************************************* 4658 4659 Uele. -15.553384746771 4660 4661 Ukin. 41.127477625944 4662 UH0. -142.510514740966 4663 UH1. 0.222617577023 4664 Una. -44.927173472021 4665 Unl. 6.160831143082 4666 Uxc0. -8.002126708246 4667 Uxc1. -8.002126708246 4668 Ucore. 98.727213356800 4669 Uhub. 0.000000000000 4670 Ucs. 0.000000000000 4671 Uzs. 0.000000000000 4672 Uzo. 0.000000000000 4673 Uef. 0.000000000000 4674 UvdW 0.000000000000 4675 Utot. -57.203801926630 4676 4677 Note: 4678 4679 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4680 4681 Uene: band energy 4682 Ukin: kinetic energy 4683 UH0: electric part of screened Coulomb energy 4684 UH1: difference electron-electron Coulomb energy 4685 Una: neutral atom potential energy 4686 Unl: non-local potential energy 4687 Uxc0: exchange-correlation energy for alpha spin 4688 Uxc1: exchange-correlation energy for beta spin 4689 Ucore: core-core Coulomb energy 4690 Uhub: LDA+U energy 4691 Ucs: constraint energy for spin orientation 4692 Uzs: Zeeman term for spin magnetic moment 4693 Uzo: Zeeman term for orbital magnetic moment 4694 Uef: electric energy by electric field 4695 UvdW: semi-empirical vdW energy 4696 4697 (see also PRB 72, 045121(2005) for the energy contributions) 4698 4699 4700 4701 Chemical potential (Hartree) -0.117187500000 4702 4703*********************************************************** 4704*********************************************************** 4705 SCF history at MD=66 4706*********************************************************** 4707*********************************************************** 4708 4709 SCF= 1 NormRD= 1.000000000000 Uele= -15.555306823182 4710 SCF= 2 NormRD= 0.001547484900 Uele= -15.550385254566 4711 SCF= 3 NormRD= 0.000875027408 Uele= -15.551524695212 4712 SCF= 4 NormRD= 0.000582767304 Uele= -15.552142074707 4713 SCF= 5 NormRD= 0.000500447197 Uele= -15.552634219745 4714 SCF= 6 NormRD= 0.000193198023 Uele= -15.552773002001 4715 SCF= 7 NormRD= 0.000043859232 Uele= -15.552945399949 4716 SCF= 8 NormRD= 0.000008681140 Uele= -15.552967092489 4717 SCF= 9 NormRD= 0.000003578169 Uele= -15.552961723601 4718 SCF= 10 NormRD= 0.000000688505 Uele= -15.552961589318 4719 SCF= 11 NormRD= 0.000000246748 Uele= -15.552961861629 4720 SCF= 12 NormRD= 0.000000037081 Uele= -15.552962091198 4721 SCF= 13 NormRD= 0.000000005085 Uele= -15.552962081923 4722 SCF= 14 NormRD= 0.000000000724 Uele= -15.552962089803 4723 SCF= 15 NormRD= 0.000000000134 Uele= -15.552962088980 4724 4725******************************************************* 4726 Total energy (Hartree) at MD =66 4727******************************************************* 4728 4729 Uele. -15.552962088980 4730 4731 Ukin. 41.127663148745 4732 UH0. -142.508068062945 4733 UH1. 0.222647326346 4734 Una. -44.927226285708 4735 Unl. 6.160651142102 4736 Uxc0. -8.002114815123 4737 Uxc1. -8.002114815123 4738 Ucore. 98.724757606058 4739 Uhub. 0.000000000000 4740 Ucs. 0.000000000000 4741 Uzs. 0.000000000000 4742 Uzo. 0.000000000000 4743 Uef. 0.000000000000 4744 UvdW 0.000000000000 4745 Utot. -57.203804755648 4746 4747 Note: 4748 4749 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4750 4751 Uene: band energy 4752 Ukin: kinetic energy 4753 UH0: electric part of screened Coulomb energy 4754 UH1: difference electron-electron Coulomb energy 4755 Una: neutral atom potential energy 4756 Unl: non-local potential energy 4757 Uxc0: exchange-correlation energy for alpha spin 4758 Uxc1: exchange-correlation energy for beta spin 4759 Ucore: core-core Coulomb energy 4760 Uhub: LDA+U energy 4761 Ucs: constraint energy for spin orientation 4762 Uzs: Zeeman term for spin magnetic moment 4763 Uzo: Zeeman term for orbital magnetic moment 4764 Uef: electric energy by electric field 4765 UvdW: semi-empirical vdW energy 4766 4767 (see also PRB 72, 045121(2005) for the energy contributions) 4768 4769 4770 4771 Chemical potential (Hartree) -0.117187500000 4772 4773*********************************************************** 4774*********************************************************** 4775 SCF history at MD=67 4776*********************************************************** 4777*********************************************************** 4778 4779 SCF= 1 NormRD= 1.000000000000 Uele= -15.552971917123 4780 SCF= 2 NormRD= 0.000752021261 Uele= -15.551292463951 4781 SCF= 3 NormRD= 0.000458659801 Uele= -15.551606056959 4782 SCF= 4 NormRD= 0.000298464905 Uele= -15.551794715039 4783 SCF= 5 NormRD= 0.000124167800 Uele= -15.552056773896 4784 SCF= 6 NormRD= 0.000055225502 Uele= -15.552031495718 4785 SCF= 7 NormRD= 0.000018967448 Uele= -15.552068447741 4786 SCF= 8 NormRD= 0.000005593770 Uele= -15.552081602406 4787 SCF= 9 NormRD= 0.000001501823 Uele= -15.552079513342 4788 SCF= 10 NormRD= 0.000000223737 Uele= -15.552077424445 4789 SCF= 11 NormRD= 0.000000112578 Uele= -15.552077935764 4790 SCF= 12 NormRD= 0.000000012891 Uele= -15.552077886389 4791 SCF= 13 NormRD= 0.000000001676 Uele= -15.552077893716 4792 SCF= 14 NormRD= 0.000000000267 Uele= -15.552077895369 4793 SCF= 15 NormRD= 0.000000000051 Uele= -15.552077895408 4794 4795******************************************************* 4796 Total energy (Hartree) at MD =67 4797******************************************************* 4798 4799 Uele. -15.552077895408 4800 4801 Ukin. 41.129485151531 4802 UH0. -142.513837696659 4803 UH1. 0.222690912408 4804 Una. -44.928684810494 4805 Unl. 6.159843423862 4806 Uxc0. -8.002227766711 4807 Uxc1. -8.002227766711 4808 Ucore. 98.731145877277 4809 Uhub. 0.000000000000 4810 Ucs. 0.000000000000 4811 Uzs. 0.000000000000 4812 Uzo. 0.000000000000 4813 Uef. 0.000000000000 4814 UvdW 0.000000000000 4815 Utot. -57.203812675497 4816 4817 Note: 4818 4819 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4820 4821 Uene: band energy 4822 Ukin: kinetic energy 4823 UH0: electric part of screened Coulomb energy 4824 UH1: difference electron-electron Coulomb energy 4825 Una: neutral atom potential energy 4826 Unl: non-local potential energy 4827 Uxc0: exchange-correlation energy for alpha spin 4828 Uxc1: exchange-correlation energy for beta spin 4829 Ucore: core-core Coulomb energy 4830 Uhub: LDA+U energy 4831 Ucs: constraint energy for spin orientation 4832 Uzs: Zeeman term for spin magnetic moment 4833 Uzo: Zeeman term for orbital magnetic moment 4834 Uef: electric energy by electric field 4835 UvdW: semi-empirical vdW energy 4836 4837 (see also PRB 72, 045121(2005) for the energy contributions) 4838 4839 4840 4841 Chemical potential (Hartree) -0.117187500000 4842 4843*********************************************************** 4844*********************************************************** 4845 SCF history at MD=68 4846*********************************************************** 4847*********************************************************** 4848 4849 SCF= 1 NormRD= 1.000000000000 Uele= -15.549704680830 4850 SCF= 2 NormRD= 0.003379051412 Uele= -15.551592067715 4851 SCF= 3 NormRD= 0.001435531649 Uele= -15.550989048501 4852 SCF= 4 NormRD= 0.000780905141 Uele= -15.550778989412 4853 SCF= 5 NormRD= 0.000626318939 Uele= -15.550980134446 4854 SCF= 6 NormRD= 0.000356416750 Uele= -15.550777703169 4855 SCF= 7 NormRD= 0.000058599152 Uele= -15.550630116281 4856 SCF= 8 NormRD= 0.000010867877 Uele= -15.550727296704 4857 SCF= 9 NormRD= 0.000003554842 Uele= -15.550722676444 4858 SCF= 10 NormRD= 0.000001555919 Uele= -15.550719423458 4859 SCF= 11 NormRD= 0.000000198234 Uele= -15.550719372294 4860 SCF= 12 NormRD= 0.000000043436 Uele= -15.550719893843 4861 SCF= 13 NormRD= 0.000000005758 Uele= -15.550719847679 4862 SCF= 14 NormRD= 0.000000000856 Uele= -15.550719855326 4863 SCF= 15 NormRD= 0.000000000417 Uele= -15.550719854383 4864 4865******************************************************* 4866 Total energy (Hartree) at MD =68 4867******************************************************* 4868 4869 Uele. -15.550719854383 4870 4871 Ukin. 41.131971156445 4872 UH0. -142.516563717823 4873 UH1. 0.222687175452 4874 Una. -44.930627301996 4875 Unl. 6.158739189657 4876 Uxc0. -8.002392519089 4877 Uxc1. -8.002392519089 4878 Ucore. 98.734758753876 4879 Uhub. 0.000000000000 4880 Ucs. 0.000000000000 4881 Uzs. 0.000000000000 4882 Uzo. 0.000000000000 4883 Uef. 0.000000000000 4884 UvdW 0.000000000000 4885 Utot. -57.203819782566 4886 4887 Note: 4888 4889 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4890 4891 Uene: band energy 4892 Ukin: kinetic energy 4893 UH0: electric part of screened Coulomb energy 4894 UH1: difference electron-electron Coulomb energy 4895 Una: neutral atom potential energy 4896 Unl: non-local potential energy 4897 Uxc0: exchange-correlation energy for alpha spin 4898 Uxc1: exchange-correlation energy for beta spin 4899 Ucore: core-core Coulomb energy 4900 Uhub: LDA+U energy 4901 Ucs: constraint energy for spin orientation 4902 Uzs: Zeeman term for spin magnetic moment 4903 Uzo: Zeeman term for orbital magnetic moment 4904 Uef: electric energy by electric field 4905 UvdW: semi-empirical vdW energy 4906 4907 (see also PRB 72, 045121(2005) for the energy contributions) 4908 4909 4910 4911 Chemical potential (Hartree) -0.117187500000 4912 4913*********************************************************** 4914*********************************************************** 4915 SCF history at MD=69 4916*********************************************************** 4917*********************************************************** 4918 4919 SCF= 1 NormRD= 1.000000000000 Uele= -15.550359982620 4920 SCF= 2 NormRD= 0.003166743170 Uele= -15.550353001532 4921 SCF= 3 NormRD= 0.001315017581 Uele= -15.550423452912 4922 SCF= 4 NormRD= 0.000821131918 Uele= -15.550383139758 4923 SCF= 5 NormRD= 0.000936989471 Uele= -15.549900827151 4924 SCF= 6 NormRD= 0.000334341818 Uele= -15.550125439277 4925 SCF= 7 NormRD= 0.000047428486 Uele= -15.550270765418 4926 SCF= 8 NormRD= 0.000014116876 Uele= -15.550174792661 4927 SCF= 9 NormRD= 0.000004412988 Uele= -15.550185070827 4928 SCF= 10 NormRD= 0.000001235628 Uele= -15.550191904804 4929 SCF= 11 NormRD= 0.000000330913 Uele= -15.550190296448 4930 SCF= 12 NormRD= 0.000000040713 Uele= -15.550190119617 4931 SCF= 13 NormRD= 0.000000005715 Uele= -15.550190145931 4932 SCF= 14 NormRD= 0.000000000877 Uele= -15.550190142061 4933 SCF= 15 NormRD= 0.000000000150 Uele= -15.550190142299 4934 4935******************************************************* 4936 Total energy (Hartree) at MD =69 4937******************************************************* 4938 4939 Uele. -15.550190142299 4940 4941 Ukin. 41.131821485349 4942 UH0. -142.505932695390 4943 UH1. 0.222658949632 4944 Una. -44.930230924711 4945 Unl. 6.158475264817 4946 Uxc0. -8.002341128490 4947 Uxc1. -8.002341128490 4948 Ucore. 98.724066547662 4949 Uhub. 0.000000000000 4950 Ucs. 0.000000000000 4951 Uzs. 0.000000000000 4952 Uzo. 0.000000000000 4953 Uef. 0.000000000000 4954 UvdW 0.000000000000 4955 Utot. -57.203823629623 4956 4957 Note: 4958 4959 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4960 4961 Uene: band energy 4962 Ukin: kinetic energy 4963 UH0: electric part of screened Coulomb energy 4964 UH1: difference electron-electron Coulomb energy 4965 Una: neutral atom potential energy 4966 Unl: non-local potential energy 4967 Uxc0: exchange-correlation energy for alpha spin 4968 Uxc1: exchange-correlation energy for beta spin 4969 Ucore: core-core Coulomb energy 4970 Uhub: LDA+U energy 4971 Ucs: constraint energy for spin orientation 4972 Uzs: Zeeman term for spin magnetic moment 4973 Uzo: Zeeman term for orbital magnetic moment 4974 Uef: electric energy by electric field 4975 UvdW: semi-empirical vdW energy 4976 4977 (see also PRB 72, 045121(2005) for the energy contributions) 4978 4979 4980 4981 Chemical potential (Hartree) -0.117187500000 4982 4983*********************************************************** 4984*********************************************************** 4985 SCF history at MD=70 4986*********************************************************** 4987*********************************************************** 4988 4989 SCF= 1 NormRD= 1.000000000000 Uele= -15.549050061264 4990 SCF= 2 NormRD= 0.002209436781 Uele= -15.553027372077 4991 SCF= 3 NormRD= 0.001082853867 Uele= -15.551997224659 4992 SCF= 4 NormRD= 0.000619592675 Uele= -15.551529272498 4993 SCF= 5 NormRD= 0.000305009223 Uele= -15.551233608548 4994 SCF= 6 NormRD= 0.000273125972 Uele= -15.551107367953 4995 SCF= 7 NormRD= 0.000049111576 Uele= -15.551075189516 4996 SCF= 8 NormRD= 0.000012970027 Uele= -15.551090598053 4997 SCF= 9 NormRD= 0.000003903834 Uele= -15.551088396635 4998 SCF= 10 NormRD= 0.000000945790 Uele= -15.551087446622 4999 SCF= 11 NormRD= 0.000000127910 Uele= -15.551088461008 5000 SCF= 12 NormRD= 0.000000027853 Uele= -15.551088183112 5001 SCF= 13 NormRD= 0.000000005139 Uele= -15.551088251961 5002 SCF= 14 NormRD= 0.000000000765 Uele= -15.551088240707 5003 SCF= 15 NormRD= 0.000000000168 Uele= -15.551088241876 5004 SCF= 16 NormRD= 0.000000000051 Uele= -15.551088242031 5005 5006******************************************************* 5007 Total energy (Hartree) at MD =70 5008******************************************************* 5009 5010 Uele. -15.551088242031 5011 5012 Ukin. 41.130985371173 5013 UH0. -142.501962071542 5014 UH1. 0.222626003938 5015 Una. -44.929949878756 5016 Unl. 6.158908370735 5017 Uxc0. -8.002298589339 5018 Uxc1. -8.002298589339 5019 Ucore. 98.720161938866 5020 Uhub. 0.000000000000 5021 Ucs. 0.000000000000 5022 Uzs. 0.000000000000 5023 Uzo. 0.000000000000 5024 Uef. 0.000000000000 5025 UvdW 0.000000000000 5026 Utot. -57.203827444265 5027 5028 Note: 5029 5030 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5031 5032 Uene: band energy 5033 Ukin: kinetic energy 5034 UH0: electric part of screened Coulomb energy 5035 UH1: difference electron-electron Coulomb energy 5036 Una: neutral atom potential energy 5037 Unl: non-local potential energy 5038 Uxc0: exchange-correlation energy for alpha spin 5039 Uxc1: exchange-correlation energy for beta spin 5040 Ucore: core-core Coulomb energy 5041 Uhub: LDA+U energy 5042 Ucs: constraint energy for spin orientation 5043 Uzs: Zeeman term for spin magnetic moment 5044 Uzo: Zeeman term for orbital magnetic moment 5045 Uef: electric energy by electric field 5046 UvdW: semi-empirical vdW energy 5047 5048 (see also PRB 72, 045121(2005) for the energy contributions) 5049 5050 5051 5052 Chemical potential (Hartree) -0.117187500000 5053 5054*********************************************************** 5055*********************************************************** 5056 SCF history at MD=71 5057*********************************************************** 5058*********************************************************** 5059 5060 SCF= 1 NormRD= 1.000000000000 Uele= -15.552180872657 5061 SCF= 2 NormRD= 0.002047914992 Uele= -15.550122926604 5062 SCF= 3 NormRD= 0.000978432588 Uele= -15.550779991187 5063 SCF= 4 NormRD= 0.000585754835 Uele= -15.551045289795 5064 SCF= 5 NormRD= 0.000414152042 Uele= -15.550975329244 5065 SCF= 6 NormRD= 0.000301659516 Uele= -15.551147576619 5066 SCF= 7 NormRD= 0.000034289481 Uele= -15.551226947244 5067 SCF= 8 NormRD= 0.000009999258 Uele= -15.551193744284 5068 SCF= 9 NormRD= 0.000002797977 Uele= -15.551197465987 5069 SCF= 10 NormRD= 0.000000957577 Uele= -15.551198167187 5070 SCF= 11 NormRD= 0.000000115776 Uele= -15.551197698429 5071 SCF= 12 NormRD= 0.000000013324 Uele= -15.551197774111 5072 SCF= 13 NormRD= 0.000000002783 Uele= -15.551197756533 5073 SCF= 14 NormRD= 0.000000000707 Uele= -15.551197763693 5074 SCF= 15 NormRD= 0.000000000144 Uele= -15.551197761883 5075 SCF= 16 NormRD= 0.000000000020 Uele= -15.551197762025 5076 5077******************************************************* 5078 Total energy (Hartree) at MD =71 5079******************************************************* 5080 5081 Uele. -15.551197762025 5082 5083 Ukin. 41.129101795436 5084 UH0. -142.495030653227 5085 UH1. 0.222631409505 5086 Una. -44.928204654943 5087 Unl. 6.159377508482 5088 Uxc0. -8.002127815543 5089 Uxc1. -8.002127815543 5090 Ucore. 98.712549096441 5091 Uhub. 0.000000000000 5092 Ucs. 0.000000000000 5093 Uzs. 0.000000000000 5094 Uzo. 0.000000000000 5095 Uef. 0.000000000000 5096 UvdW 0.000000000000 5097 Utot. -57.203831129392 5098 5099 Note: 5100 5101 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5102 5103 Uene: band energy 5104 Ukin: kinetic energy 5105 UH0: electric part of screened Coulomb energy 5106 UH1: difference electron-electron Coulomb energy 5107 Una: neutral atom potential energy 5108 Unl: non-local potential energy 5109 Uxc0: exchange-correlation energy for alpha spin 5110 Uxc1: exchange-correlation energy for beta spin 5111 Ucore: core-core Coulomb energy 5112 Uhub: LDA+U energy 5113 Ucs: constraint energy for spin orientation 5114 Uzs: Zeeman term for spin magnetic moment 5115 Uzo: Zeeman term for orbital magnetic moment 5116 Uef: electric energy by electric field 5117 UvdW: semi-empirical vdW energy 5118 5119 (see also PRB 72, 045121(2005) for the energy contributions) 5120 5121 5122 5123 Chemical potential (Hartree) -0.117187500000 5124 5125*********************************************************** 5126*********************************************************** 5127 SCF history at MD=72 5128*********************************************************** 5129*********************************************************** 5130 5131 SCF= 1 NormRD= 1.000000000000 Uele= -15.552693906820 5132 SCF= 2 NormRD= 0.003202384318 Uele= -15.550524135956 5133 SCF= 3 NormRD= 0.001982320884 Uele= -15.551114738398 5134 SCF= 4 NormRD= 0.001342473315 Uele= -15.551403359068 5135 SCF= 5 NormRD= 0.000932652929 Uele= -15.551385688850 5136 SCF= 6 NormRD= 0.000280701434 Uele= -15.551679235169 5137 SCF= 7 NormRD= 0.000095857136 Uele= -15.551761397158 5138 SCF= 8 NormRD= 0.000012692924 Uele= -15.551748689380 5139 SCF= 9 NormRD= 0.000005671708 Uele= -15.551737291032 5140 SCF= 10 NormRD= 0.000000925328 Uele= -15.551741759069 5141 SCF= 11 NormRD= 0.000000293085 Uele= -15.551741094115 5142 SCF= 12 NormRD= 0.000000043679 Uele= -15.551741290828 5143 SCF= 13 NormRD= 0.000000005055 Uele= -15.551741233079 5144 SCF= 14 NormRD= 0.000000001824 Uele= -15.551741250019 5145 SCF= 15 NormRD= 0.000000000171 Uele= -15.551741245717 5146 SCF= 16 NormRD= 0.000000000020 Uele= -15.551741245847 5147 5148******************************************************* 5149 Total energy (Hartree) at MD =72 5150******************************************************* 5151 5152 Uele. -15.551741245847 5153 5154 Ukin. 41.127344301278 5155 UH0. -142.492407852528 5156 UH1. 0.222650624976 5157 Una. -44.927111430354 5158 Unl. 6.160137760395 5159 Uxc0. -8.002019507000 5160 Uxc1. -8.002019507000 5161 Ucore. 98.709592091077 5162 Uhub. 0.000000000000 5163 Ucs. 0.000000000000 5164 Uzs. 0.000000000000 5165 Uzo. 0.000000000000 5166 Uef. 0.000000000000 5167 UvdW 0.000000000000 5168 Utot. -57.203833519156 5169 5170 Note: 5171 5172 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5173 5174 Uene: band energy 5175 Ukin: kinetic energy 5176 UH0: electric part of screened Coulomb energy 5177 UH1: difference electron-electron Coulomb energy 5178 Una: neutral atom potential energy 5179 Unl: non-local potential energy 5180 Uxc0: exchange-correlation energy for alpha spin 5181 Uxc1: exchange-correlation energy for beta spin 5182 Ucore: core-core Coulomb energy 5183 Uhub: LDA+U energy 5184 Ucs: constraint energy for spin orientation 5185 Uzs: Zeeman term for spin magnetic moment 5186 Uzo: Zeeman term for orbital magnetic moment 5187 Uef: electric energy by electric field 5188 UvdW: semi-empirical vdW energy 5189 5190 (see also PRB 72, 045121(2005) for the energy contributions) 5191 5192 5193 5194 Chemical potential (Hartree) -0.117187500000 5195 5196*********************************************************** 5197*********************************************************** 5198 SCF history at MD=73 5199*********************************************************** 5200*********************************************************** 5201 5202 SCF= 1 NormRD= 1.000000000000 Uele= -15.552371390421 5203 SCF= 2 NormRD= 0.001541866811 Uele= -15.549191723098 5204 SCF= 3 NormRD= 0.000811153428 Uele= -15.550118385774 5205 SCF= 4 NormRD= 0.000492434829 Uele= -15.550555460689 5206 SCF= 5 NormRD= 0.000272613270 Uele= -15.550783922418 5207 SCF= 6 NormRD= 0.000184745126 Uele= -15.550902889633 5208 SCF= 7 NormRD= 0.000025902157 Uele= -15.550949798210 5209 SCF= 8 NormRD= 0.000005368299 Uele= -15.550972752864 5210 SCF= 9 NormRD= 0.000001678934 Uele= -15.550965740014 5211 SCF= 10 NormRD= 0.000000533910 Uele= -15.550965053718 5212 SCF= 11 NormRD= 0.000000106458 Uele= -15.550965200170 5213 SCF= 12 NormRD= 0.000000024048 Uele= -15.550965326625 5214 SCF= 13 NormRD= 0.000000002630 Uele= -15.550965288144 5215 SCF= 14 NormRD= 0.000000000422 Uele= -15.550965290950 5216 SCF= 15 NormRD= 0.000000000101 Uele= -15.550965290489 5217 5218******************************************************* 5219 Total energy (Hartree) at MD =73 5220******************************************************* 5221 5222 Uele. -15.550965290489 5223 5224 Ukin. 41.128034933776 5225 UH0. -142.501009852589 5226 UH1. 0.222660572754 5227 Una. -44.927287289436 5228 Unl. 6.159769890633 5229 Uxc0. -8.002083545015 5230 Uxc1. -8.002083545015 5231 Ucore. 98.718162124423 5232 Uhub. 0.000000000000 5233 Ucs. 0.000000000000 5234 Uzs. 0.000000000000 5235 Uzo. 0.000000000000 5236 Uef. 0.000000000000 5237 UvdW 0.000000000000 5238 Utot. -57.203836710470 5239 5240 Note: 5241 5242 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5243 5244 Uene: band energy 5245 Ukin: kinetic energy 5246 UH0: electric part of screened Coulomb energy 5247 UH1: difference electron-electron Coulomb energy 5248 Una: neutral atom potential energy 5249 Unl: non-local potential energy 5250 Uxc0: exchange-correlation energy for alpha spin 5251 Uxc1: exchange-correlation energy for beta spin 5252 Ucore: core-core Coulomb energy 5253 Uhub: LDA+U energy 5254 Ucs: constraint energy for spin orientation 5255 Uzs: Zeeman term for spin magnetic moment 5256 Uzo: Zeeman term for orbital magnetic moment 5257 Uef: electric energy by electric field 5258 UvdW: semi-empirical vdW energy 5259 5260 (see also PRB 72, 045121(2005) for the energy contributions) 5261 5262 5263 5264 Chemical potential (Hartree) -0.117187500000 5265 5266*********************************************************** 5267*********************************************************** 5268 SCF history at MD=74 5269*********************************************************** 5270*********************************************************** 5271 5272 SCF= 1 NormRD= 1.000000000000 Uele= -15.552816743653 5273 SCF= 2 NormRD= 0.006900909989 Uele= -15.542784013889 5274 SCF= 3 NormRD= 0.003492848835 Uele= -15.545596093107 5275 SCF= 4 NormRD= 0.002289770637 Uele= -15.546924320468 5276 SCF= 5 NormRD= 0.002305152352 Uele= -15.547115422541 5277 SCF= 6 NormRD= 0.000853016585 Uele= -15.547633401849 5278 SCF= 7 NormRD= 0.000112370529 Uele= -15.548224033828 5279 SCF= 8 NormRD= 0.000023358728 Uele= -15.548238011028 5280 SCF= 9 NormRD= 0.000007757185 Uele= -15.548215853179 5281 SCF= 10 NormRD= 0.000003123833 Uele= -15.548213479480 5282 SCF= 11 NormRD= 0.000000613262 Uele= -15.548215163078 5283 SCF= 12 NormRD= 0.000000127419 Uele= -15.548215675797 5284 SCF= 13 NormRD= 0.000000021641 Uele= -15.548215419066 5285 SCF= 14 NormRD= 0.000000002717 Uele= -15.548215455565 5286 SCF= 15 NormRD= 0.000000000475 Uele= -15.548215450072 5287 SCF= 16 NormRD= 0.000000000304 Uele= -15.548215450262 5288 5289******************************************************* 5290 Total energy (Hartree) at MD =74 5291******************************************************* 5292 5293 Uele. -15.548215450262 5294 5295 Ukin. 41.130114093190 5296 UH0. -142.510075269097 5297 UH1. 0.222644720375 5298 Una. -44.927448231354 5299 Unl. 6.158307131461 5300 Uxc0. -8.002165488100 5301 Uxc1. -8.002165488100 5302 Ucore. 98.726951751332 5303 Uhub. 0.000000000000 5304 Ucs. 0.000000000000 5305 Uzs. 0.000000000000 5306 Uzo. 0.000000000000 5307 Uef. 0.000000000000 5308 UvdW 0.000000000000 5309 Utot. -57.203836780292 5310 5311 Note: 5312 5313 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5314 5315 Uene: band energy 5316 Ukin: kinetic energy 5317 UH0: electric part of screened Coulomb energy 5318 UH1: difference electron-electron Coulomb energy 5319 Una: neutral atom potential energy 5320 Unl: non-local potential energy 5321 Uxc0: exchange-correlation energy for alpha spin 5322 Uxc1: exchange-correlation energy for beta spin 5323 Ucore: core-core Coulomb energy 5324 Uhub: LDA+U energy 5325 Ucs: constraint energy for spin orientation 5326 Uzs: Zeeman term for spin magnetic moment 5327 Uzo: Zeeman term for orbital magnetic moment 5328 Uef: electric energy by electric field 5329 UvdW: semi-empirical vdW energy 5330 5331 (see also PRB 72, 045121(2005) for the energy contributions) 5332 5333 5334 5335 Chemical potential (Hartree) -0.117187500000 5336 5337*********************************************************** 5338*********************************************************** 5339 SCF history at MD=75 5340*********************************************************** 5341*********************************************************** 5342 5343 SCF= 1 NormRD= 1.000000000000 Uele= -15.548367574407 5344 SCF= 2 NormRD= 0.001383056805 Uele= -15.550892375054 5345 SCF= 3 NormRD= 0.000672247313 Uele= -15.550152027865 5346 SCF= 4 NormRD= 0.000410439965 Uele= -15.549808279271 5347 SCF= 5 NormRD= 0.000309124814 Uele= -15.549645609583 5348 SCF= 6 NormRD= 0.000207087057 Uele= -15.549588735547 5349 SCF= 7 NormRD= 0.000015773044 Uele= -15.549506834375 5350 SCF= 8 NormRD= 0.000003294595 Uele= -15.549489327184 5351 SCF= 9 NormRD= 0.000000650491 Uele= -15.549496455247 5352 SCF= 10 NormRD= 0.000000371894 Uele= -15.549495981939 5353 SCF= 11 NormRD= 0.000000059104 Uele= -15.549495793016 5354 SCF= 12 NormRD= 0.000000016005 Uele= -15.549495801570 5355 SCF= 13 NormRD= 0.000000003745 Uele= -15.549495815496 5356 SCF= 14 NormRD= 0.000000000363 Uele= -15.549495810622 5357 SCF= 15 NormRD= 0.000000000094 Uele= -15.549495810988 5358 5359******************************************************* 5360 Total energy (Hartree) at MD =75 5361******************************************************* 5362 5363 Uele. -15.549495810988 5364 5365 Ukin. 41.129317557691 5366 UH0. -142.509002759515 5367 UH1. 0.222632166093 5368 Una. -44.927529084066 5369 Unl. 6.158936154788 5370 Uxc0. -8.002136158334 5371 Uxc1. -8.002136158334 5372 Ucore. 98.726078636335 5373 Uhub. 0.000000000000 5374 Ucs. 0.000000000000 5375 Uzs. 0.000000000000 5376 Uzo. 0.000000000000 5377 Uef. 0.000000000000 5378 UvdW 0.000000000000 5379 Utot. -57.203839645341 5380 5381 Note: 5382 5383 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5384 5385 Uene: band energy 5386 Ukin: kinetic energy 5387 UH0: electric part of screened Coulomb energy 5388 UH1: difference electron-electron Coulomb energy 5389 Una: neutral atom potential energy 5390 Unl: non-local potential energy 5391 Uxc0: exchange-correlation energy for alpha spin 5392 Uxc1: exchange-correlation energy for beta spin 5393 Ucore: core-core Coulomb energy 5394 Uhub: LDA+U energy 5395 Ucs: constraint energy for spin orientation 5396 Uzs: Zeeman term for spin magnetic moment 5397 Uzo: Zeeman term for orbital magnetic moment 5398 Uef: electric energy by electric field 5399 UvdW: semi-empirical vdW energy 5400 5401 (see also PRB 72, 045121(2005) for the energy contributions) 5402 5403 5404 5405 Chemical potential (Hartree) -0.117187500000 5406 5407*********************************************************** 5408*********************************************************** 5409 SCF history at MD=76 5410*********************************************************** 5411*********************************************************** 5412 5413 SCF= 1 NormRD= 1.000000000000 Uele= -15.550063807553 5414 SCF= 2 NormRD= 0.000317795047 Uele= -15.550168392945 5415 SCF= 3 NormRD= 0.000138124750 Uele= -15.550141835891 5416 SCF= 4 NormRD= 0.000092212022 Uele= -15.550126192304 5417 SCF= 5 NormRD= 0.000122104674 Uele= -15.550101485719 5418 SCF= 6 NormRD= 0.000024104743 Uele= -15.550111943325 5419 SCF= 7 NormRD= 0.000004057568 Uele= -15.550109690160 5420 SCF= 8 NormRD= 0.000001257855 Uele= -15.550103433985 5421 SCF= 9 NormRD= 0.000000294556 Uele= -15.550105446454 5422 SCF= 10 NormRD= 0.000000094330 Uele= -15.550105637222 5423 SCF= 11 NormRD= 0.000000030854 Uele= -15.550105473644 5424 SCF= 12 NormRD= 0.000000006662 Uele= -15.550105466625 5425 SCF= 13 NormRD= 0.000000000728 Uele= -15.550105470859 5426 SCF= 14 NormRD= 0.000000000109 Uele= -15.550105470236 5427 5428******************************************************* 5429 Total energy (Hartree) at MD =76 5430******************************************************* 5431 5432 Uele. -15.550105470236 5433 5434 Ukin. 41.128971837321 5435 UH0. -142.509269880836 5436 UH1. 0.222624453676 5437 Una. -44.927562445305 5438 Unl. 6.159216766577 5439 Uxc0. -8.002123170267 5440 Uxc1. -8.002123170267 5441 Ucore. 98.726424716503 5442 Uhub. 0.000000000000 5443 Ucs. 0.000000000000 5444 Uzs. 0.000000000000 5445 Uzo. 0.000000000000 5446 Uef. 0.000000000000 5447 UvdW 0.000000000000 5448 Utot. -57.203840892597 5449 5450 Note: 5451 5452 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5453 5454 Uene: band energy 5455 Ukin: kinetic energy 5456 UH0: electric part of screened Coulomb energy 5457 UH1: difference electron-electron Coulomb energy 5458 Una: neutral atom potential energy 5459 Unl: non-local potential energy 5460 Uxc0: exchange-correlation energy for alpha spin 5461 Uxc1: exchange-correlation energy for beta spin 5462 Ucore: core-core Coulomb energy 5463 Uhub: LDA+U energy 5464 Ucs: constraint energy for spin orientation 5465 Uzs: Zeeman term for spin magnetic moment 5466 Uzo: Zeeman term for orbital magnetic moment 5467 Uef: electric energy by electric field 5468 UvdW: semi-empirical vdW energy 5469 5470 (see also PRB 72, 045121(2005) for the energy contributions) 5471 5472 5473 5474 Chemical potential (Hartree) -0.117187500000 5475 5476*********************************************************** 5477*********************************************************** 5478 SCF history at MD=77 5479*********************************************************** 5480*********************************************************** 5481 5482 SCF= 1 NormRD= 1.000000000000 Uele= -15.549956264287 5483 SCF= 2 NormRD= 0.000931436284 Uele= -15.551233765476 5484 SCF= 3 NormRD= 0.000563978016 Uele= -15.550848771754 5485 SCF= 4 NormRD= 0.000372205575 Uele= -15.550672761546 5486 SCF= 5 NormRD= 0.000212774392 Uele= -15.550729666579 5487 SCF= 6 NormRD= 0.000043834940 Uele= -15.550515679676 5488 SCF= 7 NormRD= 0.000037968653 Uele= -15.550513779834 5489 SCF= 8 NormRD= 0.000003138772 Uele= -15.550518298502 5490 SCF= 9 NormRD= 0.000001751357 Uele= -15.550518194860 5491 SCF= 10 NormRD= 0.000000449949 Uele= -15.550518611946 5492 SCF= 11 NormRD= 0.000000098169 Uele= -15.550518590381 5493 SCF= 12 NormRD= 0.000000016306 Uele= -15.550518532816 5494 SCF= 13 NormRD= 0.000000002163 Uele= -15.550518556053 5495 SCF= 14 NormRD= 0.000000000544 Uele= -15.550518549661 5496 SCF= 15 NormRD= 0.000000000063 Uele= -15.550518550822 5497 SCF= 16 NormRD= 0.000000000017 Uele= -15.550518550800 5498 5499******************************************************* 5500 Total energy (Hartree) at MD =77 5501******************************************************* 5502 5503 Uele. -15.550518550800 5504 5505 Ukin. 41.128645318381 5506 UH0. -142.510515984518 5507 UH1. 0.222599533606 5508 Una. -44.927345738575 5509 Unl. 6.159331668982 5510 Uxc0. -8.002079473747 5511 Uxc1. -8.002079473747 5512 Ucore. 98.727600017525 5513 Uhub. 0.000000000000 5514 Ucs. 0.000000000000 5515 Uzs. 0.000000000000 5516 Uzo. 0.000000000000 5517 Uef. 0.000000000000 5518 UvdW 0.000000000000 5519 Utot. -57.203844132093 5520 5521 Note: 5522 5523 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5524 5525 Uene: band energy 5526 Ukin: kinetic energy 5527 UH0: electric part of screened Coulomb energy 5528 UH1: difference electron-electron Coulomb energy 5529 Una: neutral atom potential energy 5530 Unl: non-local potential energy 5531 Uxc0: exchange-correlation energy for alpha spin 5532 Uxc1: exchange-correlation energy for beta spin 5533 Ucore: core-core Coulomb energy 5534 Uhub: LDA+U energy 5535 Ucs: constraint energy for spin orientation 5536 Uzs: Zeeman term for spin magnetic moment 5537 Uzo: Zeeman term for orbital magnetic moment 5538 Uef: electric energy by electric field 5539 UvdW: semi-empirical vdW energy 5540 5541 (see also PRB 72, 045121(2005) for the energy contributions) 5542 5543 5544 5545 Chemical potential (Hartree) -0.117187500000 5546 5547*********************************************************** 5548*********************************************************** 5549 SCF history at MD=78 5550*********************************************************** 5551*********************************************************** 5552 5553 SCF= 1 NormRD= 1.000000000000 Uele= -15.552528549709 5554 SCF= 2 NormRD= 0.002051571362 Uele= -15.548995451905 5555 SCF= 3 NormRD= 0.000799156552 Uele= -15.549911739657 5556 SCF= 4 NormRD= 0.000516694611 Uele= -15.550383830802 5557 SCF= 5 NormRD= 0.000705983490 Uele= -15.550872464405 5558 SCF= 6 NormRD= 0.000149244969 Uele= -15.550712374965 5559 SCF= 7 NormRD= 0.000032979027 Uele= -15.550922703019 5560 SCF= 8 NormRD= 0.000008059496 Uele= -15.550947019203 5561 SCF= 9 NormRD= 0.000003314653 Uele= -15.550935702080 5562 SCF= 10 NormRD= 0.000000509065 Uele= -15.550935698551 5563 SCF= 11 NormRD= 0.000000090307 Uele= -15.550936081916 5564 SCF= 12 NormRD= 0.000000038286 Uele= -15.550936066608 5565 SCF= 13 NormRD= 0.000000002843 Uele= -15.550936085934 5566 SCF= 14 NormRD= 0.000000000512 Uele= -15.550936087182 5567 SCF= 15 NormRD= 0.000000000112 Uele= -15.550936086904 5568 5569******************************************************* 5570 Total energy (Hartree) at MD =78 5571******************************************************* 5572 5573 Uele. -15.550936086904 5574 5575 Ukin. 41.129251598660 5576 UH0. -142.518232708703 5577 UH1. 0.222571361866 5578 Una. -44.928042847717 5579 Unl. 6.159251462994 5580 Uxc0. -8.002121379023 5581 Uxc1. -8.002121379023 5582 Ucore. 98.735594363399 5583 Uhub. 0.000000000000 5584 Ucs. 0.000000000000 5585 Uzs. 0.000000000000 5586 Uzo. 0.000000000000 5587 Uef. 0.000000000000 5588 UvdW 0.000000000000 5589 Utot. -57.203849527547 5590 5591 Note: 5592 5593 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5594 5595 Uene: band energy 5596 Ukin: kinetic energy 5597 UH0: electric part of screened Coulomb energy 5598 UH1: difference electron-electron Coulomb energy 5599 Una: neutral atom potential energy 5600 Unl: non-local potential energy 5601 Uxc0: exchange-correlation energy for alpha spin 5602 Uxc1: exchange-correlation energy for beta spin 5603 Ucore: core-core Coulomb energy 5604 Uhub: LDA+U energy 5605 Ucs: constraint energy for spin orientation 5606 Uzs: Zeeman term for spin magnetic moment 5607 Uzo: Zeeman term for orbital magnetic moment 5608 Uef: electric energy by electric field 5609 UvdW: semi-empirical vdW energy 5610 5611 (see also PRB 72, 045121(2005) for the energy contributions) 5612 5613 5614 5615 Chemical potential (Hartree) -0.117187500000 5616 5617*********************************************************** 5618*********************************************************** 5619 SCF history at MD=79 5620*********************************************************** 5621*********************************************************** 5622 5623 SCF= 1 NormRD= 1.000000000000 Uele= -15.554300011882 5624 SCF= 2 NormRD= 0.004950745670 Uele= -15.546408974586 5625 SCF= 3 NormRD= 0.001873879431 Uele= -15.548416258373 5626 SCF= 4 NormRD= 0.001162299677 Uele= -15.549388895989 5627 SCF= 5 NormRD= 0.001433307739 Uele= -15.550278847194 5628 SCF= 6 NormRD= 0.000455125657 Uele= -15.550002349998 5629 SCF= 7 NormRD= 0.000050571031 Uele= -15.550408231618 5630 SCF= 8 NormRD= 0.000013701840 Uele= -15.550453070446 5631 SCF= 9 NormRD= 0.000005785834 Uele= -15.550434690641 5632 SCF= 10 NormRD= 0.000001183149 Uele= -15.550433549627 5633 SCF= 11 NormRD= 0.000000284189 Uele= -15.550435351089 5634 SCF= 12 NormRD= 0.000000086805 Uele= -15.550435265964 5635 SCF= 13 NormRD= 0.000000011208 Uele= -15.550435231549 5636 SCF= 14 NormRD= 0.000000001607 Uele= -15.550435251991 5637 SCF= 15 NormRD= 0.000000000272 Uele= -15.550435249966 5638 SCF= 16 NormRD= 0.000000000175 Uele= -15.550435250106 5639 5640******************************************************* 5641 Total energy (Hartree) at MD =79 5642******************************************************* 5643 5644 Uele. -15.550435250106 5645 5646 Ukin. 41.131026901808 5647 UH0. -142.526253490485 5648 UH1. 0.222582986955 5649 Una. -44.929322534309 5650 Unl. 6.158476923206 5651 Uxc0. -8.002214803871 5652 Uxc1. -8.002214803871 5653 Ucore. 98.744063664716 5654 Uhub. 0.000000000000 5655 Ucs. 0.000000000000 5656 Uzs. 0.000000000000 5657 Uzo. 0.000000000000 5658 Uef. 0.000000000000 5659 UvdW 0.000000000000 5660 Utot. -57.203855155852 5661 5662 Note: 5663 5664 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5665 5666 Uene: band energy 5667 Ukin: kinetic energy 5668 UH0: electric part of screened Coulomb energy 5669 UH1: difference electron-electron Coulomb energy 5670 Una: neutral atom potential energy 5671 Unl: non-local potential energy 5672 Uxc0: exchange-correlation energy for alpha spin 5673 Uxc1: exchange-correlation energy for beta spin 5674 Ucore: core-core Coulomb energy 5675 Uhub: LDA+U energy 5676 Ucs: constraint energy for spin orientation 5677 Uzs: Zeeman term for spin magnetic moment 5678 Uzo: Zeeman term for orbital magnetic moment 5679 Uef: electric energy by electric field 5680 UvdW: semi-empirical vdW energy 5681 5682 (see also PRB 72, 045121(2005) for the energy contributions) 5683 5684 5685 5686 Chemical potential (Hartree) -0.117187500000 5687 5688*********************************************************** 5689*********************************************************** 5690 SCF history at MD=80 5691*********************************************************** 5692*********************************************************** 5693 5694 SCF= 1 NormRD= 1.000000000000 Uele= -15.551272846032 5695 SCF= 2 NormRD= 0.002118722207 Uele= -15.548920393060 5696 SCF= 3 NormRD= 0.001039909412 Uele= -15.549373574940 5697 SCF= 4 NormRD= 0.000673788694 Uele= -15.549606082085 5698 SCF= 5 NormRD= 0.000721246775 Uele= -15.549773398344 5699 SCF= 6 NormRD= 0.000175220724 Uele= -15.549815009699 5700 SCF= 7 NormRD= 0.000027625705 Uele= -15.549919245871 5701 SCF= 8 NormRD= 0.000008407207 Uele= -15.549901353919 5702 SCF= 9 NormRD= 0.000002540124 Uele= -15.549903247112 5703 SCF= 10 NormRD= 0.000000625304 Uele= -15.549902850550 5704 SCF= 11 NormRD= 0.000000271638 Uele= -15.549902522237 5705 SCF= 12 NormRD= 0.000000026803 Uele= -15.549902828124 5706 SCF= 13 NormRD= 0.000000006593 Uele= -15.549902756294 5707 SCF= 14 NormRD= 0.000000000555 Uele= -15.549902772784 5708 SCF= 15 NormRD= 0.000000000110 Uele= -15.549902771685 5709 SCF= 16 NormRD= 0.000000000062 Uele= -15.549902771826 5710 5711******************************************************* 5712 Total energy (Hartree) at MD =80 5713******************************************************* 5714 5715 Uele. -15.549902771826 5716 5717 Ukin. 41.131603880381 5718 UH0. -142.527130372989 5719 UH1. 0.222593452593 5720 Una. -44.929744386589 5721 Unl. 6.158230364530 5722 Uxc0. -8.002290927532 5723 Uxc1. -8.002290927532 5724 Ucore. 98.745170502862 5725 Uhub. 0.000000000000 5726 Ucs. 0.000000000000 5727 Uzs. 0.000000000000 5728 Uzo. 0.000000000000 5729 Uef. 0.000000000000 5730 UvdW 0.000000000000 5731 Utot. -57.203858414275 5732 5733 Note: 5734 5735 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5736 5737 Uene: band energy 5738 Ukin: kinetic energy 5739 UH0: electric part of screened Coulomb energy 5740 UH1: difference electron-electron Coulomb energy 5741 Una: neutral atom potential energy 5742 Unl: non-local potential energy 5743 Uxc0: exchange-correlation energy for alpha spin 5744 Uxc1: exchange-correlation energy for beta spin 5745 Ucore: core-core Coulomb energy 5746 Uhub: LDA+U energy 5747 Ucs: constraint energy for spin orientation 5748 Uzs: Zeeman term for spin magnetic moment 5749 Uzo: Zeeman term for orbital magnetic moment 5750 Uef: electric energy by electric field 5751 UvdW: semi-empirical vdW energy 5752 5753 (see also PRB 72, 045121(2005) for the energy contributions) 5754 5755 5756 5757 Chemical potential (Hartree) -0.117187500000 5758 5759*********************************************************** 5760*********************************************************** 5761 SCF history at MD=81 5762*********************************************************** 5763*********************************************************** 5764 5765 SCF= 1 NormRD= 1.000000000000 Uele= -15.550245925789 5766 SCF= 2 NormRD= 0.000755197568 Uele= -15.549881262105 5767 SCF= 3 NormRD= 0.000440066970 Uele= -15.549845190505 5768 SCF= 4 NormRD= 0.000272871674 Uele= -15.549830957219 5769 SCF= 5 NormRD= 0.000099827014 Uele= -15.549865575635 5770 SCF= 6 NormRD= 0.000078669014 Uele= -15.549851594621 5771 SCF= 7 NormRD= 0.000013983183 Uele= -15.549851493986 5772 SCF= 8 NormRD= 0.000003741434 Uele= -15.549852380802 5773 SCF= 9 NormRD= 0.000000927533 Uele= -15.549848605556 5774 SCF= 10 NormRD= 0.000000160262 Uele= -15.549850478518 5775 SCF= 11 NormRD= 0.000000054734 Uele= -15.549850061841 5776 SCF= 12 NormRD= 0.000000018874 Uele= -15.549850100799 5777 SCF= 13 NormRD= 0.000000002965 Uele= -15.549850125305 5778 SCF= 14 NormRD= 0.000000000224 Uele= -15.549850121913 5779 SCF= 15 NormRD= 0.000000000048 Uele= -15.549850122215 5780 5781******************************************************* 5782 Total energy (Hartree) at MD =81 5783******************************************************* 5784 5785 Uele. -15.549850122215 5786 5787 Ukin. 41.132219008839 5788 UH0. -142.525795469367 5789 UH1. 0.222622600145 5790 Una. -44.930471705741 5791 Unl. 6.158040482882 5792 Uxc0. -8.002369011911 5793 Uxc1. -8.002369011911 5794 Ucore. 98.744262734642 5795 Uhub. 0.000000000000 5796 Ucs. 0.000000000000 5797 Uzs. 0.000000000000 5798 Uzo. 0.000000000000 5799 Uef. 0.000000000000 5800 UvdW 0.000000000000 5801 Utot. -57.203860372421 5802 5803 Note: 5804 5805 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5806 5807 Uene: band energy 5808 Ukin: kinetic energy 5809 UH0: electric part of screened Coulomb energy 5810 UH1: difference electron-electron Coulomb energy 5811 Una: neutral atom potential energy 5812 Unl: non-local potential energy 5813 Uxc0: exchange-correlation energy for alpha spin 5814 Uxc1: exchange-correlation energy for beta spin 5815 Ucore: core-core Coulomb energy 5816 Uhub: LDA+U energy 5817 Ucs: constraint energy for spin orientation 5818 Uzs: Zeeman term for spin magnetic moment 5819 Uzo: Zeeman term for orbital magnetic moment 5820 Uef: electric energy by electric field 5821 UvdW: semi-empirical vdW energy 5822 5823 (see also PRB 72, 045121(2005) for the energy contributions) 5824 5825 5826 5827 Chemical potential (Hartree) -0.117187500000 5828 5829*********************************************************** 5830*********************************************************** 5831 SCF history at MD=82 5832*********************************************************** 5833*********************************************************** 5834 5835 SCF= 1 NormRD= 1.000000000000 Uele= -15.549280183582 5836 SCF= 2 NormRD= 0.001160850392 Uele= -15.550575268318 5837 SCF= 3 NormRD= 0.000737510247 Uele= -15.550297903009 5838 SCF= 4 NormRD= 0.000500421436 Uele= -15.550157666497 5839 SCF= 5 NormRD= 0.000250096264 Uele= -15.550146158309 5840 SCF= 6 NormRD= 0.000145063705 Uele= -15.549984706139 5841 SCF= 7 NormRD= 0.000019533169 Uele= -15.549972933157 5842 SCF= 8 NormRD= 0.000006828418 Uele= -15.549989300424 5843 SCF= 9 NormRD= 0.000001215112 Uele= -15.549984664896 5844 SCF= 10 NormRD= 0.000000516109 Uele= -15.549984644779 5845 SCF= 11 NormRD= 0.000000055765 Uele= -15.549984987570 5846 SCF= 12 NormRD= 0.000000012508 Uele= -15.549984971605 5847 SCF= 13 NormRD= 0.000000000842 Uele= -15.549984964814 5848 SCF= 14 NormRD= 0.000000000246 Uele= -15.549984966975 5849 SCF= 15 NormRD= 0.000000000047 Uele= -15.549984966253 5850 5851******************************************************* 5852 Total energy (Hartree) at MD =82 5853******************************************************* 5854 5855 Uele. -15.549984966253 5856 5857 Ukin. 41.132236223879 5858 UH0. -142.524495420700 5859 UH1. 0.222642012235 5860 Una. -44.930604117053 5861 Unl. 6.158004067753 5862 Uxc0. -8.002378458334 5863 Uxc1. -8.002378458334 5864 Ucore. 98.743112261051 5865 Uhub. 0.000000000000 5866 Ucs. 0.000000000000 5867 Uzs. 0.000000000000 5868 Uzo. 0.000000000000 5869 Uef. 0.000000000000 5870 UvdW 0.000000000000 5871 Utot. -57.203861889503 5872 5873 Note: 5874 5875 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5876 5877 Uene: band energy 5878 Ukin: kinetic energy 5879 UH0: electric part of screened Coulomb energy 5880 UH1: difference electron-electron Coulomb energy 5881 Una: neutral atom potential energy 5882 Unl: non-local potential energy 5883 Uxc0: exchange-correlation energy for alpha spin 5884 Uxc1: exchange-correlation energy for beta spin 5885 Ucore: core-core Coulomb energy 5886 Uhub: LDA+U energy 5887 Ucs: constraint energy for spin orientation 5888 Uzs: Zeeman term for spin magnetic moment 5889 Uzo: Zeeman term for orbital magnetic moment 5890 Uef: electric energy by electric field 5891 UvdW: semi-empirical vdW energy 5892 5893 (see also PRB 72, 045121(2005) for the energy contributions) 5894 5895 5896 5897 Chemical potential (Hartree) -0.117187500000 5898 5899*********************************************************** 5900*********************************************************** 5901 SCF history at MD=83 5902*********************************************************** 5903*********************************************************** 5904 5905 SCF= 1 NormRD= 1.000000000000 Uele= -15.551542211896 5906 SCF= 2 NormRD= 0.009415457654 Uele= -15.549624871063 5907 SCF= 3 NormRD= 0.006562533865 Uele= -15.549489473182 5908 SCF= 4 NormRD= 0.004644945466 Uele= -15.549366757949 5909 SCF= 5 NormRD= 0.001426089023 Uele= -15.549122276968 5910 SCF= 6 NormRD= 0.000749846424 Uele= -15.549450082434 5911 SCF= 7 NormRD= 0.000298621882 Uele= -15.549327368546 5912 SCF= 8 NormRD= 0.000036905852 Uele= -15.549226220173 5913 SCF= 9 NormRD= 0.000014066369 Uele= -15.549261339679 5914 SCF= 10 NormRD= 0.000004003659 Uele= -15.549263364927 5915 SCF= 11 NormRD= 0.000001032360 Uele= -15.549256932428 5916 SCF= 12 NormRD= 0.000000130508 Uele= -15.549258275570 5917 SCF= 13 NormRD= 0.000000039454 Uele= -15.549258436199 5918 SCF= 14 NormRD= 0.000000004382 Uele= -15.549258348769 5919 SCF= 15 NormRD= 0.000000000386 Uele= -15.549258352921 5920 SCF= 16 NormRD= 0.000000000113 Uele= -15.549258352655 5921 5922******************************************************* 5923 Total energy (Hartree) at MD =83 5924******************************************************* 5925 5926 Uele. -15.549258352655 5927 5928 Ukin. 41.131448926056 5929 UH0. -142.520453032844 5930 UH1. 0.222703438612 5931 Una. -44.929507791935 5932 Unl. 6.157753389653 5933 Uxc0. -8.002256622011 5934 Uxc1. -8.002256622011 5935 Ucore. 98.738717696464 5936 Uhub. 0.000000000000 5937 Ucs. 0.000000000000 5938 Uzs. 0.000000000000 5939 Uzo. 0.000000000000 5940 Uef. 0.000000000000 5941 UvdW 0.000000000000 5942 Utot. -57.203850618017 5943 5944 Note: 5945 5946 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5947 5948 Uene: band energy 5949 Ukin: kinetic energy 5950 UH0: electric part of screened Coulomb energy 5951 UH1: difference electron-electron Coulomb energy 5952 Una: neutral atom potential energy 5953 Unl: non-local potential energy 5954 Uxc0: exchange-correlation energy for alpha spin 5955 Uxc1: exchange-correlation energy for beta spin 5956 Ucore: core-core Coulomb energy 5957 Uhub: LDA+U energy 5958 Ucs: constraint energy for spin orientation 5959 Uzs: Zeeman term for spin magnetic moment 5960 Uzo: Zeeman term for orbital magnetic moment 5961 Uef: electric energy by electric field 5962 UvdW: semi-empirical vdW energy 5963 5964 (see also PRB 72, 045121(2005) for the energy contributions) 5965 5966 5967 5968 Chemical potential (Hartree) -0.117187500000 5969 5970*********************************************************** 5971*********************************************************** 5972 SCF history at MD=84 5973*********************************************************** 5974*********************************************************** 5975 5976 SCF= 1 NormRD= 1.000000000000 Uele= -15.549724567358 5977 SCF= 2 NormRD= 0.000810079086 Uele= -15.550879523854 5978 SCF= 3 NormRD= 0.000528272295 Uele= -15.550580272450 5979 SCF= 4 NormRD= 0.000361249693 Uele= -15.550432666109 5980 SCF= 5 NormRD= 0.000179808055 Uele= -15.550471579966 5981 SCF= 6 NormRD= 0.000025349833 Uele= -15.550269128092 5982 SCF= 7 NormRD= 0.000019356975 Uele= -15.550268930759 5983 SCF= 8 NormRD= 0.000007157955 Uele= -15.550271419638 5984 SCF= 9 NormRD= 0.000000983234 Uele= -15.550272679792 5985 SCF= 10 NormRD= 0.000000218819 Uele= -15.550273489358 5986 SCF= 11 NormRD= 0.000000050588 Uele= -15.550273047949 5987 SCF= 12 NormRD= 0.000000027133 Uele= -15.550273085693 5988 SCF= 13 NormRD= 0.000000004253 Uele= -15.550273101967 5989 SCF= 14 NormRD= 0.000000000562 Uele= -15.550273095421 5990 SCF= 15 NormRD= 0.000000000066 Uele= -15.550273096659 5991 SCF= 16 NormRD= 0.000000000013 Uele= -15.550273096580 5992 5993******************************************************* 5994 Total energy (Hartree) at MD =84 5995******************************************************* 5996 5997 Uele. -15.550273096580 5998 5999 Ukin. 41.131898009310 6000 UH0. -142.524749569195 6001 UH1. 0.222657383452 6002 Una. -44.930531581047 6003 Unl. 6.158165711146 6004 Uxc0. -8.002364969322 6005 Uxc1. -8.002364969322 6006 Ucore. 98.743426923838 6007 Uhub. 0.000000000000 6008 Ucs. 0.000000000000 6009 Uzs. 0.000000000000 6010 Uzo. 0.000000000000 6011 Uef. 0.000000000000 6012 UvdW 0.000000000000 6013 Utot. -57.203863061139 6014 6015 Note: 6016 6017 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6018 6019 Uene: band energy 6020 Ukin: kinetic energy 6021 UH0: electric part of screened Coulomb energy 6022 UH1: difference electron-electron Coulomb energy 6023 Una: neutral atom potential energy 6024 Unl: non-local potential energy 6025 Uxc0: exchange-correlation energy for alpha spin 6026 Uxc1: exchange-correlation energy for beta spin 6027 Ucore: core-core Coulomb energy 6028 Uhub: LDA+U energy 6029 Ucs: constraint energy for spin orientation 6030 Uzs: Zeeman term for spin magnetic moment 6031 Uzo: Zeeman term for orbital magnetic moment 6032 Uef: electric energy by electric field 6033 UvdW: semi-empirical vdW energy 6034 6035 (see also PRB 72, 045121(2005) for the energy contributions) 6036 6037 6038 6039 Chemical potential (Hartree) -0.117187500000 6040 6041*********************************************************** 6042*********************************************************** 6043 SCF history at MD=85 6044*********************************************************** 6045*********************************************************** 6046 6047 SCF= 1 NormRD= 1.000000000000 Uele= -15.550347737798 6048 SCF= 2 NormRD= 0.000161521865 Uele= -15.550178283325 6049 SCF= 3 NormRD= 0.000069852162 Uele= -15.550212718435 6050 SCF= 4 NormRD= 0.000040437508 Uele= -15.550234644124 6051 SCF= 5 NormRD= 0.000035946754 Uele= -15.550282247730 6052 SCF= 6 NormRD= 0.000017461413 Uele= -15.550268969177 6053 SCF= 7 NormRD= 0.000003888116 Uele= -15.550266904389 6054 SCF= 8 NormRD= 0.000000673588 Uele= -15.550269324775 6055 SCF= 9 NormRD= 0.000000166718 Uele= -15.550270332647 6056 SCF= 10 NormRD= 0.000000034666 Uele= -15.550269874740 6057 SCF= 11 NormRD= 0.000000018210 Uele= -15.550269923538 6058 SCF= 12 NormRD= 0.000000001656 Uele= -15.550269913588 6059 SCF= 13 NormRD= 0.000000000209 Uele= -15.550269912832 6060 6061******************************************************* 6062 Total energy (Hartree) at MD =85 6063******************************************************* 6064 6065 Uele. -15.550269912832 6066 6067 Ukin. 41.131813248596 6068 UH0. -142.525056234609 6069 UH1. 0.222664408460 6070 Una. -44.930468879032 6071 Unl. 6.158165362716 6072 Uxc0. -8.002356573140 6073 Uxc1. -8.002356573140 6074 Ucore. 98.743731497893 6075 Uhub. 0.000000000000 6076 Ucs. 0.000000000000 6077 Uzs. 0.000000000000 6078 Uzo. 0.000000000000 6079 Uef. 0.000000000000 6080 UvdW 0.000000000000 6081 Utot. -57.203863742257 6082 6083 Note: 6084 6085 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6086 6087 Uene: band energy 6088 Ukin: kinetic energy 6089 UH0: electric part of screened Coulomb energy 6090 UH1: difference electron-electron Coulomb energy 6091 Una: neutral atom potential energy 6092 Unl: non-local potential energy 6093 Uxc0: exchange-correlation energy for alpha spin 6094 Uxc1: exchange-correlation energy for beta spin 6095 Ucore: core-core Coulomb energy 6096 Uhub: LDA+U energy 6097 Ucs: constraint energy for spin orientation 6098 Uzs: Zeeman term for spin magnetic moment 6099 Uzo: Zeeman term for orbital magnetic moment 6100 Uef: electric energy by electric field 6101 UvdW: semi-empirical vdW energy 6102 6103 (see also PRB 72, 045121(2005) for the energy contributions) 6104 6105 6106 6107 Chemical potential (Hartree) -0.117187500000 6108 6109*********************************************************** 6110*********************************************************** 6111 SCF history at MD=86 6112*********************************************************** 6113*********************************************************** 6114 6115 SCF= 1 NormRD= 1.000000000000 Uele= -15.549105911505 6116 SCF= 2 NormRD= 0.001266265436 Uele= -15.551045005927 6117 SCF= 3 NormRD= 0.000722704177 Uele= -15.550588742906 6118 SCF= 4 NormRD= 0.000477513088 Uele= -15.550359910316 6119 SCF= 5 NormRD= 0.000332528270 Uele= -15.550266056735 6120 SCF= 6 NormRD= 0.000176167920 Uele= -15.550146632997 6121 SCF= 7 NormRD= 0.000027293028 Uele= -15.550091903913 6122 SCF= 8 NormRD= 0.000008771840 Uele= -15.550086463531 6123 SCF= 9 NormRD= 0.000002284257 Uele= -15.550092215989 6124 SCF= 10 NormRD= 0.000000846528 Uele= -15.550090456275 6125 SCF= 11 NormRD= 0.000000041678 Uele= -15.550090876944 6126 SCF= 12 NormRD= 0.000000011188 Uele= -15.550090811234 6127 SCF= 13 NormRD= 0.000000001706 Uele= -15.550090828790 6128 SCF= 14 NormRD= 0.000000000405 Uele= -15.550090823876 6129 SCF= 15 NormRD= 0.000000000063 Uele= -15.550090824941 6130 SCF= 16 NormRD= 0.000000000008 Uele= -15.550090824912 6131 6132******************************************************* 6133 Total energy (Hartree) at MD =86 6134******************************************************* 6135 6136 Uele. -15.550090824912 6137 6138 Ukin. 41.130929395074 6139 UH0. -142.520400578158 6140 UH1. 0.222667565455 6141 Una. -44.929404622820 6142 Unl. 6.158324884398 6143 Uxc0. -8.002248532234 6144 Uxc1. -8.002248532234 6145 Ucore. 98.738515911440 6146 Uhub. 0.000000000000 6147 Ucs. 0.000000000000 6148 Uzs. 0.000000000000 6149 Uzo. 0.000000000000 6150 Uef. 0.000000000000 6151 UvdW 0.000000000000 6152 Utot. -57.203864509081 6153 6154 Note: 6155 6156 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6157 6158 Uene: band energy 6159 Ukin: kinetic energy 6160 UH0: electric part of screened Coulomb energy 6161 UH1: difference electron-electron Coulomb energy 6162 Una: neutral atom potential energy 6163 Unl: non-local potential energy 6164 Uxc0: exchange-correlation energy for alpha spin 6165 Uxc1: exchange-correlation energy for beta spin 6166 Ucore: core-core Coulomb energy 6167 Uhub: LDA+U energy 6168 Ucs: constraint energy for spin orientation 6169 Uzs: Zeeman term for spin magnetic moment 6170 Uzo: Zeeman term for orbital magnetic moment 6171 Uef: electric energy by electric field 6172 UvdW: semi-empirical vdW energy 6173 6174 (see also PRB 72, 045121(2005) for the energy contributions) 6175 6176 6177 6178 Chemical potential (Hartree) -0.117187500000 6179 6180*********************************************************** 6181*********************************************************** 6182 SCF history at MD=87 6183*********************************************************** 6184*********************************************************** 6185 6186 SCF= 1 NormRD= 1.000000000000 Uele= -15.548626168052 6187 SCF= 2 NormRD= 0.001355014682 Uele= -15.551437000446 6188 SCF= 3 NormRD= 0.000683949940 Uele= -15.550734764692 6189 SCF= 4 NormRD= 0.000426193509 Uele= -15.550389322602 6190 SCF= 5 NormRD= 0.000284598820 Uele= -15.550134755451 6191 SCF= 6 NormRD= 0.000223102406 Uele= -15.550095584271 6192 SCF= 7 NormRD= 0.000013691313 Uele= -15.550018401087 6193 SCF= 8 NormRD= 0.000008118422 Uele= -15.549995287053 6194 SCF= 9 NormRD= 0.000001829119 Uele= -15.550002263049 6195 SCF= 10 NormRD= 0.000000382710 Uele= -15.550003941660 6196 SCF= 11 NormRD= 0.000000091294 Uele= -15.550003756590 6197 SCF= 12 NormRD= 0.000000017227 Uele= -15.550003617346 6198 SCF= 13 NormRD= 0.000000002541 Uele= -15.550003643725 6199 SCF= 14 NormRD= 0.000000000376 Uele= -15.550003641265 6200 SCF= 15 NormRD= 0.000000000069 Uele= -15.550003641650 6201 6202******************************************************* 6203 Total energy (Hartree) at MD =87 6204******************************************************* 6205 6206 Uele. -15.550003641650 6207 6208 Ukin. 41.129389593910 6209 UH0. -142.515013825904 6210 UH1. 0.222685090233 6211 Una. -44.927842758699 6212 Unl. 6.158747297966 6213 Uxc0. -8.002099587539 6214 Uxc1. -8.002099587539 6215 Ucore. 98.732367367473 6216 Uhub. 0.000000000000 6217 Ucs. 0.000000000000 6218 Uzs. 0.000000000000 6219 Uzo. 0.000000000000 6220 Uef. 0.000000000000 6221 UvdW 0.000000000000 6222 Utot. -57.203866410098 6223 6224 Note: 6225 6226 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6227 6228 Uene: band energy 6229 Ukin: kinetic energy 6230 UH0: electric part of screened Coulomb energy 6231 UH1: difference electron-electron Coulomb energy 6232 Una: neutral atom potential energy 6233 Unl: non-local potential energy 6234 Uxc0: exchange-correlation energy for alpha spin 6235 Uxc1: exchange-correlation energy for beta spin 6236 Ucore: core-core Coulomb energy 6237 Uhub: LDA+U energy 6238 Ucs: constraint energy for spin orientation 6239 Uzs: Zeeman term for spin magnetic moment 6240 Uzo: Zeeman term for orbital magnetic moment 6241 Uef: electric energy by electric field 6242 UvdW: semi-empirical vdW energy 6243 6244 (see also PRB 72, 045121(2005) for the energy contributions) 6245 6246 6247 6248 Chemical potential (Hartree) -0.117187500000 6249 6250*********************************************************** 6251*********************************************************** 6252 SCF history at MD=88 6253*********************************************************** 6254*********************************************************** 6255 6256 SCF= 1 NormRD= 1.000000000000 Uele= -15.550544927852 6257 SCF= 2 NormRD= 0.001509693802 Uele= -15.549890570977 6258 SCF= 3 NormRD= 0.000693943494 Uele= -15.549921373117 6259 SCF= 4 NormRD= 0.000469742005 Uele= -15.549939993126 6260 SCF= 5 NormRD= 0.000638690523 Uele= -15.549971407999 6261 SCF= 6 NormRD= 0.000070756191 Uele= -15.549995212042 6262 SCF= 7 NormRD= 0.000027320362 Uele= -15.550018845195 6263 SCF= 8 NormRD= 0.000003609206 Uele= -15.549990888418 6264 SCF= 9 NormRD= 0.000001410765 Uele= -15.549998496760 6265 SCF= 10 NormRD= 0.000000479727 Uele= -15.549997922389 6266 SCF= 11 NormRD= 0.000000123969 Uele= -15.549997269928 6267 SCF= 12 NormRD= 0.000000025624 Uele= -15.549997418333 6268 SCF= 13 NormRD= 0.000000005526 Uele= -15.549997426942 6269 SCF= 14 NormRD= 0.000000000691 Uele= -15.549997417853 6270 SCF= 15 NormRD= 0.000000000096 Uele= -15.549997419361 6271 SCF= 16 NormRD= 0.000000000045 Uele= -15.549997419221 6272 6273******************************************************* 6274 Total energy (Hartree) at MD =88 6275******************************************************* 6276 6277 Uele. -15.549997419221 6278 6279 Ukin. 41.128174627870 6280 UH0. -142.513329271012 6281 UH1. 0.222705568769 6282 Una. -44.926693663900 6283 Unl. 6.159101847335 6284 Uxc0. -8.001992051303 6285 Uxc1. -8.001992051303 6286 Ucore. 98.730156893020 6287 Uhub. 0.000000000000 6288 Ucs. 0.000000000000 6289 Uzs. 0.000000000000 6290 Uzo. 0.000000000000 6291 Uef. 0.000000000000 6292 UvdW 0.000000000000 6293 Utot. -57.203868100525 6294 6295 Note: 6296 6297 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6298 6299 Uene: band energy 6300 Ukin: kinetic energy 6301 UH0: electric part of screened Coulomb energy 6302 UH1: difference electron-electron Coulomb energy 6303 Una: neutral atom potential energy 6304 Unl: non-local potential energy 6305 Uxc0: exchange-correlation energy for alpha spin 6306 Uxc1: exchange-correlation energy for beta spin 6307 Ucore: core-core Coulomb energy 6308 Uhub: LDA+U energy 6309 Ucs: constraint energy for spin orientation 6310 Uzs: Zeeman term for spin magnetic moment 6311 Uzo: Zeeman term for orbital magnetic moment 6312 Uef: electric energy by electric field 6313 UvdW: semi-empirical vdW energy 6314 6315 (see also PRB 72, 045121(2005) for the energy contributions) 6316 6317 6318 6319 Chemical potential (Hartree) -0.117187500000 6320 6321*********************************************************** 6322*********************************************************** 6323 SCF history at MD=89 6324*********************************************************** 6325*********************************************************** 6326 6327 SCF= 1 NormRD= 1.000000000000 Uele= -15.551087025642 6328 SCF= 2 NormRD= 0.000933953003 Uele= -15.549695515404 6329 SCF= 3 NormRD= 0.000382655307 Uele= -15.549953081508 6330 SCF= 4 NormRD= 0.000255049276 Uele= -15.550100764555 6331 SCF= 5 NormRD= 0.000357457871 Uele= -15.550307229875 6332 SCF= 6 NormRD= 0.000059738536 Uele= -15.550267688606 6333 SCF= 7 NormRD= 0.000011373486 Uele= -15.550337153988 6334 SCF= 8 NormRD= 0.000002830778 Uele= -15.550330179531 6335 SCF= 9 NormRD= 0.000000792521 Uele= -15.550330551022 6336 SCF= 10 NormRD= 0.000000092547 Uele= -15.550330388197 6337 SCF= 11 NormRD= 0.000000060526 Uele= -15.550330479693 6338 SCF= 12 NormRD= 0.000000010776 Uele= -15.550330475621 6339 SCF= 13 NormRD= 0.000000002309 Uele= -15.550330454478 6340 SCF= 14 NormRD= 0.000000000226 Uele= -15.550330460359 6341 SCF= 15 NormRD= 0.000000000046 Uele= -15.550330460027 6342 6343******************************************************* 6344 Total energy (Hartree) at MD =89 6345******************************************************* 6346 6347 Uele. -15.550330460027 6348 6349 Ukin. 41.128489733731 6350 UH0. -142.516759572030 6351 UH1. 0.222699978998 6352 Una. -44.927261327490 6353 Unl. 6.159169056537 6354 Uxc0. -8.002046691183 6355 Uxc1. -8.002046691183 6356 Ucore. 98.733886605414 6357 Uhub. 0.000000000000 6358 Ucs. 0.000000000000 6359 Uzs. 0.000000000000 6360 Uzo. 0.000000000000 6361 Uef. 0.000000000000 6362 UvdW 0.000000000000 6363 Utot. -57.203868907207 6364 6365 Note: 6366 6367 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6368 6369 Uene: band energy 6370 Ukin: kinetic energy 6371 UH0: electric part of screened Coulomb energy 6372 UH1: difference electron-electron Coulomb energy 6373 Una: neutral atom potential energy 6374 Unl: non-local potential energy 6375 Uxc0: exchange-correlation energy for alpha spin 6376 Uxc1: exchange-correlation energy for beta spin 6377 Ucore: core-core Coulomb energy 6378 Uhub: LDA+U energy 6379 Ucs: constraint energy for spin orientation 6380 Uzs: Zeeman term for spin magnetic moment 6381 Uzo: Zeeman term for orbital magnetic moment 6382 Uef: electric energy by electric field 6383 UvdW: semi-empirical vdW energy 6384 6385 (see also PRB 72, 045121(2005) for the energy contributions) 6386 6387 6388 6389 Chemical potential (Hartree) -0.117187500000 6390 6391*********************************************************** 6392*********************************************************** 6393 SCF history at MD=90 6394*********************************************************** 6395*********************************************************** 6396 6397 SCF= 1 NormRD= 1.000000000000 Uele= -15.549801120981 6398 SCF= 2 NormRD= 0.001356241578 Uele= -15.551827067795 6399 SCF= 3 NormRD= 0.000613021982 Uele= -15.551389561817 6400 SCF= 4 NormRD= 0.000406362907 Uele= -15.551162837714 6401 SCF= 5 NormRD= 0.000442000825 Uele= -15.550971731364 6402 SCF= 6 NormRD= 0.000186750952 Uele= -15.550984739192 6403 SCF= 7 NormRD= 0.000020503075 Uele= -15.550874116964 6404 SCF= 8 NormRD= 0.000006856836 Uele= -15.550878305088 6405 SCF= 9 NormRD= 0.000001196005 Uele= -15.550875541685 6406 SCF= 10 NormRD= 0.000000504251 Uele= -15.550877358417 6407 SCF= 11 NormRD= 0.000000128211 Uele= -15.550877360498 6408 SCF= 12 NormRD= 0.000000020059 Uele= -15.550877134426 6409 SCF= 13 NormRD= 0.000000003776 Uele= -15.550877182772 6410 SCF= 14 NormRD= 0.000000000413 Uele= -15.550877177602 6411 SCF= 15 NormRD= 0.000000000061 Uele= -15.550877177824 6412 6413******************************************************* 6414 Total energy (Hartree) at MD =90 6415******************************************************* 6416 6417 Uele. -15.550877177824 6418 6419 Ukin. 41.128301381010 6420 UH0. -142.520778908651 6421 UH1. 0.222696965453 6422 Una. -44.927487089245 6423 Unl. 6.159467096034 6424 Uxc0. -8.002085730166 6425 Uxc1. -8.002085730166 6426 Ucore. 98.738101706419 6427 Uhub. 0.000000000000 6428 Ucs. 0.000000000000 6429 Uzs. 0.000000000000 6430 Uzo. 0.000000000000 6431 Uef. 0.000000000000 6432 UvdW 0.000000000000 6433 Utot. -57.203870309311 6434 6435 Note: 6436 6437 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6438 6439 Uene: band energy 6440 Ukin: kinetic energy 6441 UH0: electric part of screened Coulomb energy 6442 UH1: difference electron-electron Coulomb energy 6443 Una: neutral atom potential energy 6444 Unl: non-local potential energy 6445 Uxc0: exchange-correlation energy for alpha spin 6446 Uxc1: exchange-correlation energy for beta spin 6447 Ucore: core-core Coulomb energy 6448 Uhub: LDA+U energy 6449 Ucs: constraint energy for spin orientation 6450 Uzs: Zeeman term for spin magnetic moment 6451 Uzo: Zeeman term for orbital magnetic moment 6452 Uef: electric energy by electric field 6453 UvdW: semi-empirical vdW energy 6454 6455 (see also PRB 72, 045121(2005) for the energy contributions) 6456 6457 6458 6459 Chemical potential (Hartree) -0.117187500000 6460 6461*********************************************************** 6462*********************************************************** 6463 SCF history at MD=91 6464*********************************************************** 6465*********************************************************** 6466 6467 SCF= 1 NormRD= 1.000000000000 Uele= -15.551422457566 6468 SCF= 2 NormRD= 0.000567571878 Uele= -15.550262833101 6469 SCF= 3 NormRD= 0.000345637840 Uele= -15.550564502682 6470 SCF= 4 NormRD= 0.000231399205 Uele= -15.550717833977 6471 SCF= 5 NormRD= 0.000148679100 Uele= -15.550767988863 6472 SCF= 6 NormRD= 0.000057714889 Uele= -15.550881984890 6473 SCF= 7 NormRD= 0.000012644348 Uele= -15.550901855636 6474 SCF= 8 NormRD= 0.000002215569 Uele= -15.550905270891 6475 SCF= 9 NormRD= 0.000000975672 Uele= -15.550903090520 6476 SCF= 10 NormRD= 0.000000223283 Uele= -15.550902715365 6477 SCF= 11 NormRD= 0.000000026815 Uele= -15.550902990260 6478 SCF= 12 NormRD= 0.000000008714 Uele= -15.550903015014 6479 SCF= 13 NormRD= 0.000000001560 Uele= -15.550903000763 6480 SCF= 14 NormRD= 0.000000000150 Uele= -15.550903002875 6481 SCF= 15 NormRD= 0.000000000017 Uele= -15.550903002744 6482 6483******************************************************* 6484 Total energy (Hartree) at MD =91 6485******************************************************* 6486 6487 Uele. -15.550903002744 6488 6489 Ukin. 41.128818872459 6490 UH0. -142.521798315157 6491 UH1. 0.222685808025 6492 Una. -44.927910485020 6493 Unl. 6.159301590093 6494 Uxc0. -8.002128760082 6495 Uxc1. -8.002128760082 6496 Ucore. 98.739288377861 6497 Uhub. 0.000000000000 6498 Ucs. 0.000000000000 6499 Uzs. 0.000000000000 6500 Uzo. 0.000000000000 6501 Uef. 0.000000000000 6502 UvdW 0.000000000000 6503 Utot. -57.203871671901 6504 6505 Note: 6506 6507 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6508 6509 Uene: band energy 6510 Ukin: kinetic energy 6511 UH0: electric part of screened Coulomb energy 6512 UH1: difference electron-electron Coulomb energy 6513 Una: neutral atom potential energy 6514 Unl: non-local potential energy 6515 Uxc0: exchange-correlation energy for alpha spin 6516 Uxc1: exchange-correlation energy for beta spin 6517 Ucore: core-core Coulomb energy 6518 Uhub: LDA+U energy 6519 Ucs: constraint energy for spin orientation 6520 Uzs: Zeeman term for spin magnetic moment 6521 Uzo: Zeeman term for orbital magnetic moment 6522 Uef: electric energy by electric field 6523 UvdW: semi-empirical vdW energy 6524 6525 (see also PRB 72, 045121(2005) for the energy contributions) 6526 6527 6528 6529 Chemical potential (Hartree) -0.117187500000 6530 6531*********************************************************** 6532*********************************************************** 6533 SCF history at MD=92 6534*********************************************************** 6535*********************************************************** 6536 6537 SCF= 1 NormRD= 1.000000000000 Uele= -15.552269723066 6538 SCF= 2 NormRD= 0.007748708590 Uele= -15.548972522449 6539 SCF= 3 NormRD= 0.004715972982 Uele= -15.550291208224 6540 SCF= 4 NormRD= 0.003335928968 Uele= -15.550906495974 6541 SCF= 5 NormRD= 0.003142320306 Uele= -15.550288584652 6542 SCF= 6 NormRD= 0.000490882178 Uele= -15.550999853192 6543 SCF= 7 NormRD= 0.000156530169 Uele= -15.551641211957 6544 SCF= 8 NormRD= 0.000016640320 Uele= -15.551497371454 6545 SCF= 9 NormRD= 0.000009728890 Uele= -15.551474573848 6546 SCF= 10 NormRD= 0.000002506500 Uele= -15.551479968281 6547 SCF= 11 NormRD= 0.000000488559 Uele= -15.551482721204 6548 SCF= 12 NormRD= 0.000000123639 Uele= -15.551482654807 6549 SCF= 13 NormRD= 0.000000025585 Uele= -15.551482531954 6550 SCF= 14 NormRD= 0.000000002901 Uele= -15.551482572370 6551 SCF= 15 NormRD= 0.000000000446 Uele= -15.551482566902 6552 SCF= 16 NormRD= 0.000000000161 Uele= -15.551482567617 6553 6554******************************************************* 6555 Total energy (Hartree) at MD =92 6556******************************************************* 6557 6558 Uele. -15.551482567617 6559 6560 Ukin. 41.131731321566 6561 UH0. -142.531218633579 6562 UH1. 0.222608218516 6563 Una. -44.930390155623 6564 Unl. 6.158500015127 6565 Uxc0. -8.002399600393 6566 Uxc1. -8.002399600393 6567 Ucore. 98.749695839985 6568 Uhub. 0.000000000000 6569 Ucs. 0.000000000000 6570 Uzs. 0.000000000000 6571 Uzo. 0.000000000000 6572 Uef. 0.000000000000 6573 UvdW 0.000000000000 6574 Utot. -57.203872594792 6575 6576 Note: 6577 6578 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6579 6580 Uene: band energy 6581 Ukin: kinetic energy 6582 UH0: electric part of screened Coulomb energy 6583 UH1: difference electron-electron Coulomb energy 6584 Una: neutral atom potential energy 6585 Unl: non-local potential energy 6586 Uxc0: exchange-correlation energy for alpha spin 6587 Uxc1: exchange-correlation energy for beta spin 6588 Ucore: core-core Coulomb energy 6589 Uhub: LDA+U energy 6590 Ucs: constraint energy for spin orientation 6591 Uzs: Zeeman term for spin magnetic moment 6592 Uzo: Zeeman term for orbital magnetic moment 6593 Uef: electric energy by electric field 6594 UvdW: semi-empirical vdW energy 6595 6596 (see also PRB 72, 045121(2005) for the energy contributions) 6597 6598 6599 6600 Chemical potential (Hartree) -0.117187500000 6601 6602*********************************************************** 6603*********************************************************** 6604 SCF history at MD=93 6605*********************************************************** 6606*********************************************************** 6607 6608 SCF= 1 NormRD= 1.000000000000 Uele= -15.551476347372 6609 SCF= 2 NormRD= 0.000940175278 Uele= -15.550866490433 6610 SCF= 3 NormRD= 0.000462307123 Uele= -15.551216050858 6611 SCF= 4 NormRD= 0.000294736270 Uele= -15.551370592668 6612 SCF= 5 NormRD= 0.000276345514 Uele= -15.551336009546 6613 SCF= 6 NormRD= 0.000119059913 Uele= -15.551406884943 6614 SCF= 7 NormRD= 0.000018821609 Uele= -15.551486086974 6615 SCF= 8 NormRD= 0.000005080906 Uele= -15.551477747916 6616 SCF= 9 NormRD= 0.000000934469 Uele= -15.551476728116 6617 SCF= 10 NormRD= 0.000000347467 Uele= -15.551475925590 6618 SCF= 11 NormRD= 0.000000106020 Uele= -15.551476195520 6619 SCF= 12 NormRD= 0.000000018234 Uele= -15.551476258251 6620 SCF= 13 NormRD= 0.000000002512 Uele= -15.551476221681 6621 SCF= 14 NormRD= 0.000000000475 Uele= -15.551476227111 6622 SCF= 15 NormRD= 0.000000000059 Uele= -15.551476226113 6623 6624******************************************************* 6625 Total energy (Hartree) at MD =93 6626******************************************************* 6627 6628 Uele. -15.551476226113 6629 6630 Ukin. 41.130585222332 6631 UH0. -142.528728717407 6632 UH1. 0.222625344029 6633 Una. -44.929407675028 6634 Unl. 6.158851504247 6635 Uxc0. -8.002305159270 6636 Uxc1. -8.002305159270 6637 Ucore. 98.746808170882 6638 Uhub. 0.000000000000 6639 Ucs. 0.000000000000 6640 Uzs. 0.000000000000 6641 Uzo. 0.000000000000 6642 Uef. 0.000000000000 6643 UvdW 0.000000000000 6644 Utot. -57.203876469486 6645 6646 Note: 6647 6648 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6649 6650 Uene: band energy 6651 Ukin: kinetic energy 6652 UH0: electric part of screened Coulomb energy 6653 UH1: difference electron-electron Coulomb energy 6654 Una: neutral atom potential energy 6655 Unl: non-local potential energy 6656 Uxc0: exchange-correlation energy for alpha spin 6657 Uxc1: exchange-correlation energy for beta spin 6658 Ucore: core-core Coulomb energy 6659 Uhub: LDA+U energy 6660 Ucs: constraint energy for spin orientation 6661 Uzs: Zeeman term for spin magnetic moment 6662 Uzo: Zeeman term for orbital magnetic moment 6663 Uef: electric energy by electric field 6664 UvdW: semi-empirical vdW energy 6665 6666 (see also PRB 72, 045121(2005) for the energy contributions) 6667 6668 6669 6670 Chemical potential (Hartree) -0.117187500000 6671 6672*********************************************************** 6673*********************************************************** 6674 SCF history at MD=94 6675*********************************************************** 6676*********************************************************** 6677 6678 SCF= 1 NormRD= 1.000000000000 Uele= -15.551482565260 6679 SCF= 2 NormRD= 0.000164519541 Uele= -15.551661004160 6680 SCF= 3 NormRD= 0.000095451315 Uele= -15.551605719847 6681 SCF= 4 NormRD= 0.000065554948 Uele= -15.551578984275 6682 SCF= 5 NormRD= 0.000056961376 Uele= -15.551586184525 6683 SCF= 6 NormRD= 0.000024250296 Uele= -15.551562649227 6684 SCF= 7 NormRD= 0.000003726187 Uele= -15.551548775369 6685 SCF= 8 NormRD= 0.000001043661 Uele= -15.551551490134 6686 SCF= 9 NormRD= 0.000000164620 Uele= -15.551551549525 6687 SCF= 10 NormRD= 0.000000076354 Uele= -15.551551609489 6688 SCF= 11 NormRD= 0.000000018622 Uele= -15.551551583591 6689 SCF= 12 NormRD= 0.000000002359 Uele= -15.551551577289 6690 SCF= 13 NormRD= 0.000000000392 Uele= -15.551551582892 6691 SCF= 14 NormRD= 0.000000000081 Uele= -15.551551581767 6692 SCF= 15 NormRD= 0.000000000015 Uele= -15.551551581927 6693 6694******************************************************* 6695 Total energy (Hartree) at MD =94 6696******************************************************* 6697 6698 Uele. -15.551551581927 6699 6700 Ukin. 41.130054128366 6701 UH0. -142.527505106806 6702 UH1. 0.222626262976 6703 Una. -44.928924019806 6704 Unl. 6.159020772422 6705 Uxc0. -8.002261529329 6706 Uxc1. -8.002261529329 6707 Ucore. 98.745373663020 6708 Uhub. 0.000000000000 6709 Ucs. 0.000000000000 6710 Uzs. 0.000000000000 6711 Uzo. 0.000000000000 6712 Uef. 0.000000000000 6713 UvdW 0.000000000000 6714 Utot. -57.203877358486 6715 6716 Note: 6717 6718 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6719 6720 Uene: band energy 6721 Ukin: kinetic energy 6722 UH0: electric part of screened Coulomb energy 6723 UH1: difference electron-electron Coulomb energy 6724 Una: neutral atom potential energy 6725 Unl: non-local potential energy 6726 Uxc0: exchange-correlation energy for alpha spin 6727 Uxc1: exchange-correlation energy for beta spin 6728 Ucore: core-core Coulomb energy 6729 Uhub: LDA+U energy 6730 Ucs: constraint energy for spin orientation 6731 Uzs: Zeeman term for spin magnetic moment 6732 Uzo: Zeeman term for orbital magnetic moment 6733 Uef: electric energy by electric field 6734 UvdW: semi-empirical vdW energy 6735 6736 (see also PRB 72, 045121(2005) for the energy contributions) 6737 6738 6739 6740 Chemical potential (Hartree) -0.117187500000 6741 6742*********************************************************** 6743*********************************************************** 6744 SCF history at MD=95 6745*********************************************************** 6746*********************************************************** 6747 6748 SCF= 1 NormRD= 1.000000000000 Uele= -15.552259566902 6749 SCF= 2 NormRD= 0.000442836210 Uele= -15.551478546964 6750 SCF= 3 NormRD= 0.000184796713 Uele= -15.551664296381 6751 SCF= 4 NormRD= 0.000109948695 Uele= -15.551755854347 6752 SCF= 5 NormRD= 0.000111151726 Uele= -15.551843166433 6753 SCF= 6 NormRD= 0.000049429946 Uele= -15.551837361627 6754 SCF= 7 NormRD= 0.000005262453 Uele= -15.551865093522 6755 SCF= 8 NormRD= 0.000001154560 Uele= -15.551862266856 6756 SCF= 9 NormRD= 0.000000396973 Uele= -15.551861989897 6757 SCF= 10 NormRD= 0.000000100882 Uele= -15.551862043103 6758 SCF= 11 NormRD= 0.000000042023 Uele= -15.551862081744 6759 SCF= 12 NormRD= 0.000000003101 Uele= -15.551862069486 6760 SCF= 13 NormRD= 0.000000000640 Uele= -15.551862065203 6761 SCF= 14 NormRD= 0.000000000166 Uele= -15.551862067096 6762 SCF= 15 NormRD= 0.000000000028 Uele= -15.551862066666 6763 6764******************************************************* 6765 Total energy (Hartree) at MD =95 6766******************************************************* 6767 6768 Uele. -15.551862066666 6769 6770 Ukin. 41.130365923368 6771 UH0. -142.529135043519 6772 UH1. 0.222605922776 6773 Una. -44.929233310370 6774 Unl. 6.158988787038 6775 Uxc0. -8.002300361359 6776 Uxc1. -8.002300361359 6777 Ucore. 98.747129358514 6778 Uhub. 0.000000000000 6779 Ucs. 0.000000000000 6780 Uzs. 0.000000000000 6781 Uzo. 0.000000000000 6782 Uef. 0.000000000000 6783 UvdW 0.000000000000 6784 Utot. -57.203879084912 6785 6786 Note: 6787 6788 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6789 6790 Uene: band energy 6791 Ukin: kinetic energy 6792 UH0: electric part of screened Coulomb energy 6793 UH1: difference electron-electron Coulomb energy 6794 Una: neutral atom potential energy 6795 Unl: non-local potential energy 6796 Uxc0: exchange-correlation energy for alpha spin 6797 Uxc1: exchange-correlation energy for beta spin 6798 Ucore: core-core Coulomb energy 6799 Uhub: LDA+U energy 6800 Ucs: constraint energy for spin orientation 6801 Uzs: Zeeman term for spin magnetic moment 6802 Uzo: Zeeman term for orbital magnetic moment 6803 Uef: electric energy by electric field 6804 UvdW: semi-empirical vdW energy 6805 6806 (see also PRB 72, 045121(2005) for the energy contributions) 6807 6808 6809 6810 Chemical potential (Hartree) -0.117187500000 6811 6812*********************************************************** 6813*********************************************************** 6814 SCF history at MD=96 6815*********************************************************** 6816*********************************************************** 6817 6818 SCF= 1 NormRD= 1.000000000000 Uele= -15.552447017075 6819 SCF= 2 NormRD= 0.000984182205 Uele= -15.553166313714 6820 SCF= 3 NormRD= 0.000397535533 Uele= -15.552995449377 6821 SCF= 4 NormRD= 0.000244426459 Uele= -15.552915644658 6822 SCF= 5 NormRD= 0.000285860262 Uele= -15.552882438234 6823 SCF= 6 NormRD= 0.000087976297 Uele= -15.552873597302 6824 SCF= 7 NormRD= 0.000013968309 Uele= -15.552824383248 6825 SCF= 8 NormRD= 0.000004116399 Uele= -15.552838674008 6826 SCF= 9 NormRD= 0.000000895090 Uele= -15.552836475531 6827 SCF= 10 NormRD= 0.000000396658 Uele= -15.552836131124 6828 SCF= 11 NormRD= 0.000000069333 Uele= -15.552836428036 6829 SCF= 12 NormRD= 0.000000006560 Uele= -15.552836405081 6830 SCF= 13 NormRD= 0.000000000734 Uele= -15.552836406289 6831 SCF= 14 NormRD= 0.000000000112 Uele= -15.552836406126 6832 6833******************************************************* 6834 Total energy (Hartree) at MD =96 6835******************************************************* 6836 6837 Uele. -15.552836406126 6838 6839 Ukin. 41.131605134796 6840 UH0. -142.533193341866 6841 UH1. 0.222547065742 6842 Una. -44.930554261732 6843 Unl. 6.158833552192 6844 Uxc0. -8.002449631348 6845 Uxc1. -8.002449631348 6846 Ucore. 98.751778289505 6847 Uhub. 0.000000000000 6848 Ucs. 0.000000000000 6849 Uzs. 0.000000000000 6850 Uzo. 0.000000000000 6851 Uef. 0.000000000000 6852 UvdW 0.000000000000 6853 Utot. -57.203882824060 6854 6855 Note: 6856 6857 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6858 6859 Uene: band energy 6860 Ukin: kinetic energy 6861 UH0: electric part of screened Coulomb energy 6862 UH1: difference electron-electron Coulomb energy 6863 Una: neutral atom potential energy 6864 Unl: non-local potential energy 6865 Uxc0: exchange-correlation energy for alpha spin 6866 Uxc1: exchange-correlation energy for beta spin 6867 Ucore: core-core Coulomb energy 6868 Uhub: LDA+U energy 6869 Ucs: constraint energy for spin orientation 6870 Uzs: Zeeman term for spin magnetic moment 6871 Uzo: Zeeman term for orbital magnetic moment 6872 Uef: electric energy by electric field 6873 UvdW: semi-empirical vdW energy 6874 6875 (see also PRB 72, 045121(2005) for the energy contributions) 6876 6877 6878 6879 Chemical potential (Hartree) -0.117187500000 6880 6881*********************************************************** 6882*********************************************************** 6883 SCF history at MD=97 6884*********************************************************** 6885*********************************************************** 6886 6887 SCF= 1 NormRD= 1.000000000000 Uele= -15.553391477280 6888 SCF= 2 NormRD= 0.001478512788 Uele= -15.554212275289 6889 SCF= 3 NormRD= 0.000693159683 Uele= -15.553937303841 6890 SCF= 4 NormRD= 0.000452851637 Uele= -15.553792893542 6891 SCF= 5 NormRD= 0.000543316167 Uele= -15.553673288592 6892 SCF= 6 NormRD= 0.000096122476 Uele= -15.553674885599 6893 SCF= 7 NormRD= 0.000020313580 Uele= -15.553612588893 6894 SCF= 8 NormRD= 0.000008130715 Uele= -15.553614608406 6895 SCF= 9 NormRD= 0.000001285697 Uele= -15.553616294130 6896 SCF= 10 NormRD= 0.000000186548 Uele= -15.553617585558 6897 SCF= 11 NormRD= 0.000000052521 Uele= -15.553617092110 6898 SCF= 12 NormRD= 0.000000017840 Uele= -15.553617233784 6899 SCF= 13 NormRD= 0.000000005559 Uele= -15.553617212181 6900 SCF= 14 NormRD= 0.000000000429 Uele= -15.553617210559 6901 SCF= 15 NormRD= 0.000000000081 Uele= -15.553617211269 6902 6903******************************************************* 6904 Total energy (Hartree) at MD =97 6905******************************************************* 6906 6907 Uele. -15.553617211269 6908 6909 Ukin. 41.132172090417 6910 UH0. -142.534163399846 6911 UH1. 0.222501225421 6912 Una. -44.931119290361 6913 Unl. 6.158800049603 6914 Uxc0. -8.002528911775 6915 Uxc1. -8.002528911775 6916 Ucore. 98.752983689255 6917 Uhub. 0.000000000000 6918 Ucs. 0.000000000000 6919 Uzs. 0.000000000000 6920 Uzo. 0.000000000000 6921 Uef. 0.000000000000 6922 UvdW 0.000000000000 6923 Utot. -57.203883459063 6924 6925 Note: 6926 6927 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6928 6929 Uene: band energy 6930 Ukin: kinetic energy 6931 UH0: electric part of screened Coulomb energy 6932 UH1: difference electron-electron Coulomb energy 6933 Una: neutral atom potential energy 6934 Unl: non-local potential energy 6935 Uxc0: exchange-correlation energy for alpha spin 6936 Uxc1: exchange-correlation energy for beta spin 6937 Ucore: core-core Coulomb energy 6938 Uhub: LDA+U energy 6939 Ucs: constraint energy for spin orientation 6940 Uzs: Zeeman term for spin magnetic moment 6941 Uzo: Zeeman term for orbital magnetic moment 6942 Uef: electric energy by electric field 6943 UvdW: semi-empirical vdW energy 6944 6945 (see also PRB 72, 045121(2005) for the energy contributions) 6946 6947 6948 6949 Chemical potential (Hartree) -0.117187500000 6950 6951*********************************************************** 6952*********************************************************** 6953 SCF history at MD=98 6954*********************************************************** 6955*********************************************************** 6956 6957 SCF= 1 NormRD= 1.000000000000 Uele= -15.553815939601 6958 SCF= 2 NormRD= 0.000501621499 Uele= -15.553195408273 6959 SCF= 3 NormRD= 0.000350463793 Uele= -15.553305352364 6960 SCF= 4 NormRD= 0.000250004899 Uele= -15.553369474939 6961 SCF= 5 NormRD= 0.000085789978 Uele= -15.553414952755 6962 SCF= 6 NormRD= 0.000034893273 Uele= -15.553479116752 6963 SCF= 7 NormRD= 0.000015650185 Uele= -15.553481465252 6964 SCF= 8 NormRD= 0.000005568822 Uele= -15.553476801495 6965 SCF= 9 NormRD= 0.000001007910 Uele= -15.553474311879 6966 SCF= 10 NormRD= 0.000000154254 Uele= -15.553474940681 6967 SCF= 11 NormRD= 0.000000068995 Uele= -15.553474969394 6968 SCF= 12 NormRD= 0.000000015710 Uele= -15.553475000693 6969 SCF= 13 NormRD= 0.000000002512 Uele= -15.553474967571 6970 SCF= 14 NormRD= 0.000000000442 Uele= -15.553474974776 6971 SCF= 15 NormRD= 0.000000000053 Uele= -15.553474974056 6972 6973******************************************************* 6974 Total energy (Hartree) at MD =98 6975******************************************************* 6976 6977 Uele. -15.553474974056 6978 6979 Ukin. 41.132458767530 6980 UH0. -142.534374466893 6981 UH1. 0.222553848074 6982 Una. -44.931889890185 6983 Unl. 6.158857836918 6984 Uxc0. -8.002573755087 6985 Uxc1. -8.002573755087 6986 Ucore. 98.753656080562 6987 Uhub. 0.000000000000 6988 Ucs. 0.000000000000 6989 Uzs. 0.000000000000 6990 Uzo. 0.000000000000 6991 Uef. 0.000000000000 6992 UvdW 0.000000000000 6993 Utot. -57.203885334170 6994 6995 Note: 6996 6997 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6998 6999 Uene: band energy 7000 Ukin: kinetic energy 7001 UH0: electric part of screened Coulomb energy 7002 UH1: difference electron-electron Coulomb energy 7003 Una: neutral atom potential energy 7004 Unl: non-local potential energy 7005 Uxc0: exchange-correlation energy for alpha spin 7006 Uxc1: exchange-correlation energy for beta spin 7007 Ucore: core-core Coulomb energy 7008 Uhub: LDA+U energy 7009 Ucs: constraint energy for spin orientation 7010 Uzs: Zeeman term for spin magnetic moment 7011 Uzo: Zeeman term for orbital magnetic moment 7012 Uef: electric energy by electric field 7013 UvdW: semi-empirical vdW energy 7014 7015 (see also PRB 72, 045121(2005) for the energy contributions) 7016 7017 7018 7019 Chemical potential (Hartree) -0.117187500000 7020 7021*********************************************************** 7022*********************************************************** 7023 SCF history at MD=99 7024*********************************************************** 7025*********************************************************** 7026 7027 SCF= 1 NormRD= 1.000000000000 Uele= -15.552414516542 7028 SCF= 2 NormRD= 0.000681319217 Uele= -15.553801999017 7029 SCF= 3 NormRD= 0.000398890014 Uele= -15.553486111922 7030 SCF= 4 NormRD= 0.000258684379 Uele= -15.553330706157 7031 SCF= 5 NormRD= 0.000159177564 Uele= -15.553274511326 7032 SCF= 6 NormRD= 0.000067187641 Uele= -15.553156457783 7033 SCF= 7 NormRD= 0.000016670905 Uele= -15.553141240316 7034 SCF= 8 NormRD= 0.000003415142 Uele= -15.553144361304 7035 SCF= 9 NormRD= 0.000001322738 Uele= -15.553145358958 7036 SCF= 10 NormRD= 0.000000316394 Uele= -15.553145600810 7037 SCF= 11 NormRD= 0.000000066788 Uele= -15.553145643306 7038 SCF= 12 NormRD= 0.000000009960 Uele= -15.553145571744 7039 SCF= 13 NormRD= 0.000000002516 Uele= -15.553145595884 7040 SCF= 14 NormRD= 0.000000000315 Uele= -15.553145590048 7041 SCF= 15 NormRD= 0.000000000036 Uele= -15.553145591021 7042 7043******************************************************* 7044 Total energy (Hartree) at MD =99 7045******************************************************* 7046 7047 Uele. -15.553145591021 7048 7049 Ukin. 41.133223285643 7050 UH0. -142.537123099631 7051 UH1. 0.222726013357 7052 Una. -44.934325126771 7053 Unl. 6.159140436693 7054 Uxc0. -8.002721993740 7055 Uxc1. -8.002721993740 7056 Ucore. 98.757919525189 7057 Uhub. 0.000000000000 7058 Ucs. 0.000000000000 7059 Uzs. 0.000000000000 7060 Uzo. 0.000000000000 7061 Uef. 0.000000000000 7062 UvdW 0.000000000000 7063 Utot. -57.203882953000 7064 7065 Note: 7066 7067 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7068 7069 Uene: band energy 7070 Ukin: kinetic energy 7071 UH0: electric part of screened Coulomb energy 7072 UH1: difference electron-electron Coulomb energy 7073 Una: neutral atom potential energy 7074 Unl: non-local potential energy 7075 Uxc0: exchange-correlation energy for alpha spin 7076 Uxc1: exchange-correlation energy for beta spin 7077 Ucore: core-core Coulomb energy 7078 Uhub: LDA+U energy 7079 Ucs: constraint energy for spin orientation 7080 Uzs: Zeeman term for spin magnetic moment 7081 Uzo: Zeeman term for orbital magnetic moment 7082 Uef: electric energy by electric field 7083 UvdW: semi-empirical vdW energy 7084 7085 (see also PRB 72, 045121(2005) for the energy contributions) 7086 7087 7088 7089 Chemical potential (Hartree) -0.117187500000 7090 7091*********************************************************** 7092*********************************************************** 7093 SCF history at MD=100 7094*********************************************************** 7095*********************************************************** 7096 7097 SCF= 1 NormRD= 1.000000000000 Uele= -15.553064521357 7098 SCF= 2 NormRD= 0.000425185683 Uele= -15.553650498416 7099 SCF= 3 NormRD= 0.000232698930 Uele= -15.553460321392 7100 SCF= 4 NormRD= 0.000147897672 Uele= -15.553373968467 7101 SCF= 5 NormRD= 0.000095191947 Uele= -15.553369643104 7102 SCF= 6 NormRD= 0.000058075976 Uele= -15.553304550824 7103 SCF= 7 NormRD= 0.000008211233 Uele= -15.553289944856 7104 SCF= 8 NormRD= 0.000002226666 Uele= -15.553294137476 7105 SCF= 9 NormRD= 0.000000396916 Uele= -15.553294077652 7106 SCF= 10 NormRD= 0.000000167392 Uele= -15.553293975788 7107 SCF= 11 NormRD= 0.000000044993 Uele= -15.553293940301 7108 SCF= 12 NormRD= 0.000000003609 Uele= -15.553293945544 7109 SCF= 13 NormRD= 0.000000000428 Uele= -15.553293941149 7110 SCF= 14 NormRD= 0.000000000080 Uele= -15.553293941701 7111 7112******************************************************* 7113 Total energy (Hartree) at MD =100 7114******************************************************* 7115 7116 Uele. -15.553293941701 7117 7118 Ukin. 41.132165339900 7119 UH0. -142.535139621466 7120 UH1. 0.222612478152 7121 Una. -44.932130672462 7122 Unl. 6.159092357873 7123 Uxc0. -8.002573891875 7124 Uxc1. -8.002573891875 7125 Ucore. 98.754661264015 7126 Uhub. 0.000000000000 7127 Ucs. 0.000000000000 7128 Uzs. 0.000000000000 7129 Uzo. 0.000000000000 7130 Uef. 0.000000000000 7131 UvdW 0.000000000000 7132 Utot. -57.203886637738 7133 7134 Note: 7135 7136 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7137 7138 Uene: band energy 7139 Ukin: kinetic energy 7140 UH0: electric part of screened Coulomb energy 7141 UH1: difference electron-electron Coulomb energy 7142 Una: neutral atom potential energy 7143 Unl: non-local potential energy 7144 Uxc0: exchange-correlation energy for alpha spin 7145 Uxc1: exchange-correlation energy for beta spin 7146 Ucore: core-core Coulomb energy 7147 Uhub: LDA+U energy 7148 Ucs: constraint energy for spin orientation 7149 Uzs: Zeeman term for spin magnetic moment 7150 Uzo: Zeeman term for orbital magnetic moment 7151 Uef: electric energy by electric field 7152 UvdW: semi-empirical vdW energy 7153 7154 (see also PRB 72, 045121(2005) for the energy contributions) 7155 7156 7157 7158 Chemical potential (Hartree) -0.117187500000 7159 7160*********************************************************** 7161*********************************************************** 7162 SCF history at MD=101 7163*********************************************************** 7164*********************************************************** 7165 7166 SCF= 1 NormRD= 1.000000000000 Uele= -15.552994887325 7167 SCF= 2 NormRD= 0.000441924280 Uele= -15.553300064554 7168 SCF= 3 NormRD= 0.000240982708 Uele= -15.553165265241 7169 SCF= 4 NormRD= 0.000165137770 Uele= -15.553102610897 7170 SCF= 5 NormRD= 0.000170249888 Uele= -15.553129389832 7171 SCF= 6 NormRD= 0.000049023397 Uele= -15.553082329170 7172 SCF= 7 NormRD= 0.000009244247 Uele= -15.553040366356 7173 SCF= 8 NormRD= 0.000002146677 Uele= -15.553043871964 7174 SCF= 9 NormRD= 0.000000670185 Uele= -15.553045316907 7175 SCF= 10 NormRD= 0.000000214528 Uele= -15.553045376232 7176 SCF= 11 NormRD= 0.000000046421 Uele= -15.553045278819 7177 SCF= 12 NormRD= 0.000000005902 Uele= -15.553045251281 7178 SCF= 13 NormRD= 0.000000001760 Uele= -15.553045263618 7179 SCF= 14 NormRD= 0.000000000178 Uele= -15.553045259667 7180 SCF= 15 NormRD= 0.000000000033 Uele= -15.553045260062 7181 7182******************************************************* 7183 Total energy (Hartree) at MD =101 7184******************************************************* 7185 7186 Uele. -15.553045260062 7187 7188 Ukin. 41.131337359732 7189 UH0. -142.532409546841 7190 UH1. 0.222572988205 7191 Una. -44.930707495538 7192 Unl. 6.159094830838 7193 Uxc0. -8.002462042227 7194 Uxc1. -8.002462042227 7195 Ucore. 98.751148342955 7196 Uhub. 0.000000000000 7197 Ucs. 0.000000000000 7198 Uzs. 0.000000000000 7199 Uzo. 0.000000000000 7200 Uef. 0.000000000000 7201 UvdW 0.000000000000 7202 Utot. -57.203887605103 7203 7204 Note: 7205 7206 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7207 7208 Uene: band energy 7209 Ukin: kinetic energy 7210 UH0: electric part of screened Coulomb energy 7211 UH1: difference electron-electron Coulomb energy 7212 Una: neutral atom potential energy 7213 Unl: non-local potential energy 7214 Uxc0: exchange-correlation energy for alpha spin 7215 Uxc1: exchange-correlation energy for beta spin 7216 Ucore: core-core Coulomb energy 7217 Uhub: LDA+U energy 7218 Ucs: constraint energy for spin orientation 7219 Uzs: Zeeman term for spin magnetic moment 7220 Uzo: Zeeman term for orbital magnetic moment 7221 Uef: electric energy by electric field 7222 UvdW: semi-empirical vdW energy 7223 7224 (see also PRB 72, 045121(2005) for the energy contributions) 7225 7226 7227 7228 Chemical potential (Hartree) -0.117187500000 7229 7230*********************************************************** 7231*********************************************************** 7232 SCF history at MD=102 7233*********************************************************** 7234*********************************************************** 7235 7236 SCF= 1 NormRD= 1.000000000000 Uele= -15.552693573488 7237 SCF= 2 NormRD= 0.000647004189 Uele= -15.552872011845 7238 SCF= 3 NormRD= 0.000354678114 Uele= -15.552829020609 7239 SCF= 4 NormRD= 0.000247802662 Uele= -15.552813291018 7240 SCF= 5 NormRD= 0.000271798774 Uele= -15.552863774938 7241 SCF= 6 NormRD= 0.000063251256 Uele= -15.552822802202 7242 SCF= 7 NormRD= 0.000010498285 Uele= -15.552793687332 7243 SCF= 8 NormRD= 0.000002687266 Uele= -15.552809162826 7244 SCF= 9 NormRD= 0.000000726611 Uele= -15.552805142960 7245 SCF= 10 NormRD= 0.000000180862 Uele= -15.552805217111 7246 SCF= 11 NormRD= 0.000000060496 Uele= -15.552805468077 7247 SCF= 12 NormRD= 0.000000017000 Uele= -15.552805470268 7248 SCF= 13 NormRD= 0.000000001686 Uele= -15.552805441474 7249 SCF= 14 NormRD= 0.000000000200 Uele= -15.552805443460 7250 SCF= 15 NormRD= 0.000000000044 Uele= -15.552805443369 7251 7252******************************************************* 7253 Total energy (Hartree) at MD =102 7254******************************************************* 7255 7256 Uele. -15.552805443369 7257 7258 Ukin. 41.131559325128 7259 UH0. -142.532561234338 7260 UH1. 0.222594028377 7261 Una. -44.931031790351 7262 Unl. 6.159036876779 7263 Uxc0. -8.002482966752 7264 Uxc1. -8.002482966752 7265 Ucore. 98.751480449470 7266 Uhub. 0.000000000000 7267 Ucs. 0.000000000000 7268 Uzs. 0.000000000000 7269 Uzo. 0.000000000000 7270 Uef. 0.000000000000 7271 UvdW 0.000000000000 7272 Utot. -57.203888278438 7273 7274 Note: 7275 7276 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7277 7278 Uene: band energy 7279 Ukin: kinetic energy 7280 UH0: electric part of screened Coulomb energy 7281 UH1: difference electron-electron Coulomb energy 7282 Una: neutral atom potential energy 7283 Unl: non-local potential energy 7284 Uxc0: exchange-correlation energy for alpha spin 7285 Uxc1: exchange-correlation energy for beta spin 7286 Ucore: core-core Coulomb energy 7287 Uhub: LDA+U energy 7288 Ucs: constraint energy for spin orientation 7289 Uzs: Zeeman term for spin magnetic moment 7290 Uzo: Zeeman term for orbital magnetic moment 7291 Uef: electric energy by electric field 7292 UvdW: semi-empirical vdW energy 7293 7294 (see also PRB 72, 045121(2005) for the energy contributions) 7295 7296 7297 7298 Chemical potential (Hartree) -0.117187500000 7299 7300*********************************************************** 7301*********************************************************** 7302 SCF history at MD=103 7303*********************************************************** 7304*********************************************************** 7305 7306 SCF= 1 NormRD= 1.000000000000 Uele= -15.552482535956 7307 SCF= 2 NormRD= 0.000335431754 Uele= -15.552159325616 7308 SCF= 3 NormRD= 0.000133861446 Uele= -15.552215664669 7309 SCF= 4 NormRD= 0.000085856874 Uele= -15.552243305996 7310 SCF= 5 NormRD= 0.000101722603 Uele= -15.552264584513 7311 SCF= 6 NormRD= 0.000037870129 Uele= -15.552263211887 7312 SCF= 7 NormRD= 0.000004169379 Uele= -15.552280453740 7313 SCF= 8 NormRD= 0.000001653472 Uele= -15.552278293108 7314 SCF= 9 NormRD= 0.000000387273 Uele= -15.552277526471 7315 SCF= 10 NormRD= 0.000000074429 Uele= -15.552278184361 7316 SCF= 11 NormRD= 0.000000008512 Uele= -15.552278004877 7317 SCF= 12 NormRD= 0.000000002905 Uele= -15.552278013854 7318 SCF= 13 NormRD= 0.000000001032 Uele= -15.552278015823 7319 SCF= 14 NormRD= 0.000000000083 Uele= -15.552278014639 7320 SCF= 15 NormRD= 0.000000000022 Uele= -15.552278014785 7321 7322******************************************************* 7323 Total energy (Hartree) at MD =103 7324******************************************************* 7325 7326 Uele. -15.552278014785 7327 7328 Ukin. 41.131158600770 7329 UH0. -142.529605926711 7330 UH1. 0.222586298117 7331 Una. -44.930236295199 7332 Unl. 6.158950056523 7333 Uxc0. -8.002413867007 7334 Uxc1. -8.002413867007 7335 Ucore. 98.748086500735 7336 Uhub. 0.000000000000 7337 Ucs. 0.000000000000 7338 Uzs. 0.000000000000 7339 Uzo. 0.000000000000 7340 Uef. 0.000000000000 7341 UvdW 0.000000000000 7342 Utot. -57.203888499781 7343 7344 Note: 7345 7346 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7347 7348 Uene: band energy 7349 Ukin: kinetic energy 7350 UH0: electric part of screened Coulomb energy 7351 UH1: difference electron-electron Coulomb energy 7352 Una: neutral atom potential energy 7353 Unl: non-local potential energy 7354 Uxc0: exchange-correlation energy for alpha spin 7355 Uxc1: exchange-correlation energy for beta spin 7356 Ucore: core-core Coulomb energy 7357 Uhub: LDA+U energy 7358 Ucs: constraint energy for spin orientation 7359 Uzs: Zeeman term for spin magnetic moment 7360 Uzo: Zeeman term for orbital magnetic moment 7361 Uef: electric energy by electric field 7362 UvdW: semi-empirical vdW energy 7363 7364 (see also PRB 72, 045121(2005) for the energy contributions) 7365 7366 7367 7368 Chemical potential (Hartree) -0.117187500000 7369 7370*********************************************************** 7371*********************************************************** 7372 SCF history at MD=104 7373*********************************************************** 7374*********************************************************** 7375 7376 SCF= 1 NormRD= 1.000000000000 Uele= -15.552305288137 7377 SCF= 2 NormRD= 0.000435863366 Uele= -15.552498325200 7378 SCF= 3 NormRD= 0.000226372524 Uele= -15.552426324700 7379 SCF= 4 NormRD= 0.000156362488 Uele= -15.552390773369 7380 SCF= 5 NormRD= 0.000196932241 Uele= -15.552396970919 7381 SCF= 6 NormRD= 0.000017093862 Uele= -15.552384792261 7382 SCF= 7 NormRD= 0.000007522701 Uele= -15.552352462974 7383 SCF= 8 NormRD= 0.000001608368 Uele= -15.552356320838 7384 SCF= 9 NormRD= 0.000000375518 Uele= -15.552358584076 7385 SCF= 10 NormRD= 0.000000167344 Uele= -15.552358062781 7386 SCF= 11 NormRD= 0.000000021680 Uele= -15.552358105357 7387 SCF= 12 NormRD= 0.000000006028 Uele= -15.552358087744 7388 SCF= 13 NormRD= 0.000000001561 Uele= -15.552358095177 7389 SCF= 14 NormRD= 0.000000000190 Uele= -15.552358092981 7390 SCF= 15 NormRD= 0.000000000022 Uele= -15.552358093353 7391 7392******************************************************* 7393 Total energy (Hartree) at MD =104 7394******************************************************* 7395 7396 Uele. -15.552358093353 7397 7398 Ukin. 41.131242187061 7399 UH0. -142.530009842897 7400 UH1. 0.222595632323 7401 Una. -44.930482347765 7402 Unl. 6.158987646723 7403 Uxc0. -8.002431802378 7404 Uxc1. -8.002431802378 7405 Ucore. 98.748641543032 7406 Uhub. 0.000000000000 7407 Ucs. 0.000000000000 7408 Uzs. 0.000000000000 7409 Uzo. 0.000000000000 7410 Uef. 0.000000000000 7411 UvdW 0.000000000000 7412 Utot. -57.203888786280 7413 7414 Note: 7415 7416 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7417 7418 Uene: band energy 7419 Ukin: kinetic energy 7420 UH0: electric part of screened Coulomb energy 7421 UH1: difference electron-electron Coulomb energy 7422 Una: neutral atom potential energy 7423 Unl: non-local potential energy 7424 Uxc0: exchange-correlation energy for alpha spin 7425 Uxc1: exchange-correlation energy for beta spin 7426 Ucore: core-core Coulomb energy 7427 Uhub: LDA+U energy 7428 Ucs: constraint energy for spin orientation 7429 Uzs: Zeeman term for spin magnetic moment 7430 Uzo: Zeeman term for orbital magnetic moment 7431 Uef: electric energy by electric field 7432 UvdW: semi-empirical vdW energy 7433 7434 (see also PRB 72, 045121(2005) for the energy contributions) 7435 7436 7437 7438 Chemical potential (Hartree) -0.117187500000 7439 7440*********************************************************** 7441*********************************************************** 7442 Eigenvalues (Hartree) for SCF KS-eq. 7443*********************************************************** 7444*********************************************************** 7445 7446 Chemical Potential (Hartree) = -0.11718750000000 7447 Number of States = 30.00000000000000 7448 HOMO = 15 7449 Eigenvalues 7450 Up-spin Down-spin 7451 1 -1.03323629505965 -1.03323629505965 7452 2 -0.95027919601731 -0.95027919601731 7453 3 -0.82838879667087 -0.82838879667087 7454 4 -0.68413258040161 -0.68413258040161 7455 5 -0.55936636713028 -0.55936636713028 7456 6 -0.49203925233182 -0.49203925233182 7457 7 -0.45698899685599 -0.45698899685599 7458 8 -0.44941207724763 -0.44941207724763 7459 9 -0.41480573997044 -0.41480573997044 7460 10 -0.40310030428411 -0.40310030428411 7461 11 -0.37710532052277 -0.37710532052277 7462 12 -0.36718744509311 -0.36718744509311 7463 13 -0.30006035089552 -0.30006035089552 7464 14 -0.26229519163092 -0.26229519163092 7465 15 -0.19778113275081 -0.19778113275081 7466 16 -0.08110862608960 -0.08110862608960 7467 17 0.03414925392802 0.03414925392802 7468 18 0.05020289417160 0.05020289417160 7469 19 0.07550461713285 0.07550461713285 7470 20 0.10552730937467 0.10552730937467 7471 21 0.12010515362876 0.12010515362876 7472 22 0.15069060831066 0.15069060831066 7473 23 0.15878362937839 0.15878362937839 7474 24 0.16869472289853 0.16869472289853 7475 25 0.22837933051068 0.22837933051068 7476 26 0.26114346410203 0.26114346410203 7477 27 0.26658679829033 0.26658679829033 7478 28 0.27854963087968 0.27854963087968 7479 29 0.29169241983503 0.29169241983503 7480 30 0.31142866952235 0.31142866952235 7481 31 0.35421451553896 0.35421451553896 7482 32 0.37124496721260 0.37124496721260 7483 33 0.39286268174122 0.39286268174122 7484 34 0.44892953700246 0.44892953700246 7485 35 0.48889905503637 0.48889905503637 7486 36 0.57783102644848 0.57783102644848 7487 37 0.63825965691555 0.63825965691555 7488 38 0.64693569872770 0.64693569872770 7489 39 0.67820040473627 0.67820040473627 7490 40 0.73818280390813 0.73818280390813 7491 41 0.75337079606352 0.75337079606352 7492 42 0.87594049208591 0.87594049208591 7493 43 0.97418344682834 0.97418344682834 7494 44 1.06223007569759 1.06223007569759 7495 45 1.24070589835569 1.24070589835569 7496 46 1.28308395288322 1.28308395288322 7497 47 1.29899417945681 1.29899417945681 7498 48 1.31103347592482 1.31103347592482 7499 49 1.34401879141285 1.34401879141285 7500 50 1.40738615079317 1.40738615079317 7501 51 1.41552137775839 1.41552137775839 7502 52 1.47041870951388 1.47041870951388 7503 53 1.52313340173472 1.52313340173472 7504 54 1.70741161829442 1.70741161829442 7505 55 1.83269291377280 1.83269291377280 7506 56 2.14306028622880 2.14306028622880 7507 57 2.31958262054190 2.31958262054190 7508 58 2.45255992902202 2.45255992902202 7509 59 3.46850907898207 3.46850907898207 7510 60 3.95087267486817 3.95087267486817 7511 7512*********************************************************** 7513*********************************************************** 7514 History of geometry optimization 7515*********************************************************** 7516*********************************************************** 7517 7518 MD_iter SD_scaling |Maximum force| Maximum step Utot 7519 (Hartree/Bohr) (Ang) (Hartree) 7520 7521 1 1.25981732 0.08975431 0.05983620 -57.18166386 7522 2 1.25981732 0.05270950 0.03513967 -57.19319572 7523 3 1.25981732 0.03704019 0.02469346 -57.19538044 7524 4 1.25981732 0.03309419 0.02206279 -57.19603863 7525 5 3.14954331 0.02770177 0.04616961 -57.19666726 7526 6 3.14954331 0.07989126 0.10583545 -57.19254750 7527 7 0.62990866 0.29351874 0.09783958 -57.16748409 7528 8 0.62990866 0.06224307 0.02074769 -57.19452457 7529 9 1.57477166 0.01883606 0.01569672 -57.19759811 7530 10 1.57477166 0.02306729 0.01922274 -57.19768161 7531 11 1.57477166 0.02632021 0.02193351 -57.19756323 7532 12 1.57477166 0.03687071 0.03072559 -57.19741002 7533 13 0.31495433 0.04431078 0.00738513 -57.19682997 7534 14 0.31495433 0.02651755 0.00441959 -57.19772524 7535 15 0.31495433 0.01511121 0.00251854 -57.19805582 7536 16 0.31495433 0.00850409 0.00141735 -57.19817382 7537 17 0.78738583 0.00527078 0.00219616 -57.19821856 7538 18 0.78738583 0.00265160 0.00110483 -57.19826128 7539 19 0.78738583 0.00257762 0.00107401 -57.19828812 7540 20 0.78738583 0.00230530 0.00121991 -57.19831339 7541 21 0.78738583 0.00222976 0.03908627 -57.19834405 7542 22 0.78738583 0.00248187 0.00312469 -57.19886382 7543 23 0.78738583 0.00220497 0.01543426 -57.19888361 7544 24 0.78738583 0.00264492 0.01854707 -57.19900275 7545 25 0.78738583 0.00270767 0.02016807 -57.19914713 7546 26 0.78738583 0.00261068 0.01079440 -57.19929779 7547 27 0.78738583 0.00370508 0.00700568 -57.19938093 7548 28 0.78738583 0.00235583 0.00855503 -57.19944939 7549 29 0.78738583 0.00326917 0.01576752 -57.19952843 7550 30 0.78738583 0.00308067 0.02224645 -57.19966450 7551 31 0.78738583 0.00317839 0.01365127 -57.19980766 7552 32 0.78738583 0.00319828 0.01537931 -57.19989969 7553 33 0.78738583 0.00284238 0.04372247 -57.20002715 7554 34 0.78738583 0.00367141 0.00709287 -57.20022601 7555 35 0.78738583 0.00274585 0.02061987 -57.20030775 7556 36 0.78738583 0.00357897 0.03577062 -57.20041125 7557 37 0.78738583 0.00522824 0.03765786 -57.20054538 7558 38 0.78738583 0.00412415 0.01737024 -57.20073553 7559 39 0.78738583 0.00412510 0.03031101 -57.20085083 7560 40 0.78738583 0.00389900 0.03180727 -57.20099033 7561 41 0.78738583 0.00397722 0.06412643 -57.20114551 7562 42 0.78738583 0.00686645 0.06437692 -57.20172229 7563 43 0.78738583 0.00619693 0.02488970 -57.20228038 7564 44 0.78738583 0.01304657 0.06521884 -57.20238357 7565 45 0.78738583 0.00477239 0.03406727 -57.20278317 7566 46 0.78738583 0.00673270 0.03107255 -57.20293405 7567 47 0.78738583 0.00253119 0.03495211 -57.20305663 7568 48 0.78738583 0.00376906 0.02230178 -57.20317549 7569 49 0.78738583 0.00227613 0.02402972 -57.20325971 7570 50 0.78738583 0.00269548 0.10444648 -57.20332755 7571 51 0.78738583 0.00534991 0.09118592 -57.20330839 7572 52 0.78738583 0.00241938 0.02285402 -57.20346955 7573 53 0.78738583 0.00245553 0.10583545 -57.20355553 7574 54 0.78738583 0.00558568 0.10583545 -57.20338440 7575 55 0.78738583 0.00239214 0.03197885 -57.20363497 7576 56 0.78738583 0.00149694 0.00390057 -57.20372386 7577 57 0.78738583 0.00145630 0.00532008 -57.20374754 7578 58 0.78738583 0.00110284 0.00471058 -57.20377065 7579 59 0.78738583 0.00060053 0.00252414 -57.20378362 7580 60 0.78738583 0.00051356 0.00278658 -57.20378719 7581 61 0.78738583 0.00040386 0.00232233 -57.20379020 7582 62 0.78738583 0.00046733 0.00616092 -57.20379180 7583 63 0.78738583 0.00046839 0.00314186 -57.20379540 7584 64 0.78738583 0.00049297 0.00673644 -57.20379883 7585 65 0.78738583 0.00051505 0.00369258 -57.20380193 7586 66 0.78738583 0.00054523 0.00714207 -57.20380476 7587 67 0.78738583 0.00047427 0.01329856 -57.20381268 7588 68 0.78738583 0.00057079 0.00803713 -57.20381978 7589 69 0.78738583 0.00046467 0.00212339 -57.20382363 7590 70 0.78738583 0.00038915 0.00514269 -57.20382744 7591 71 0.78738583 0.00053091 0.00832121 -57.20383113 7592 72 0.78738583 0.00078018 0.00330986 -57.20383352 7593 73 0.78738583 0.00040184 0.00962285 -57.20383671 7594 74 0.78738583 0.00072268 0.00330681 -57.20383678 7595 75 0.78738583 0.00043625 0.00124278 -57.20383965 7596 76 0.78738583 0.00029937 0.00331110 -57.20384089 7597 77 0.78738583 0.00041832 0.00627544 -57.20384413 7598 78 0.78738583 0.00048283 0.01679728 -57.20384953 7599 79 0.78738583 0.00058554 0.00313327 -57.20385516 7600 80 0.78738583 0.00036006 0.00107000 -57.20385841 7601 81 0.78738583 0.00026916 0.00306025 -57.20386037 7602 82 0.78738583 0.00026934 0.01777351 -57.20386189 7603 83 0.78738583 0.00048569 0.01856627 -57.20385062 7604 84 0.78738583 0.00027703 0.00221591 -57.20386306 7605 85 0.78738583 0.00023636 0.00231892 -57.20386374 7606 86 0.78738583 0.00025727 0.00240182 -57.20386451 7607 87 0.78738583 0.00020463 0.00254262 -57.20386641 7608 88 0.78738583 0.00027715 0.00151450 -57.20386810 7609 89 0.78738583 0.00028511 0.00427731 -57.20386891 7610 90 0.78738583 0.00034848 0.00101435 -57.20387031 7611 91 0.78738583 0.00028694 0.01190432 -57.20387167 7612 92 0.78738583 0.00041641 0.00479976 -57.20387259 7613 93 0.78738583 0.00026719 0.00318339 -57.20387647 7614 94 0.78738583 0.00026027 0.00430847 -57.20387736 7615 95 0.78738583 0.00024905 0.01117026 -57.20387908 7616 96 0.78738583 0.00021924 0.00859511 -57.20388282 7617 97 0.78738583 0.00026124 0.00299102 -57.20388346 7618 98 0.78738583 0.00023285 0.00955844 -57.20388533 7619 99 0.78738583 0.00061291 0.00574589 -57.20388295 7620 100 0.78738583 0.00029189 0.00275087 -57.20388664 7621 101 0.78738583 0.00011674 0.00229684 -57.20388761 7622 102 0.78738583 0.00015486 0.00277193 -57.20388828 7623 103 0.78738583 0.00014080 0.00077681 -57.20388850 7624 104 0.78738583 0.00008097 0.00000000 -57.20388879 7625 7626*********************************************************** 7627*********************************************************** 7628 Mulliken populations 7629*********************************************************** 7630*********************************************************** 7631 7632 Total spin moment (muB) 0.000000000 7633 7634 Up spin Down spin Sum Diff 7635 1 C 2.246154618 2.246154618 4.492309237 0.000000000 7636 2 C 1.789068237 1.789068237 3.578136474 0.000000000 7637 3 O 3.263119372 3.263119372 6.526238744 0.000000000 7638 4 N 2.832228131 2.832228131 5.664456261 0.000000000 7639 5 H 0.322011801 0.322011801 0.644023602 0.000000000 7640 6 H 0.336976517 0.336976517 0.673953033 0.000000000 7641 7 O 3.245071830 3.245071830 6.490143660 0.000000000 7642 8 H 0.277677074 0.277677074 0.555354147 0.000000000 7643 9 H 0.352442655 0.352442655 0.704885310 0.000000000 7644 10 H 0.335249766 0.335249766 0.670499531 0.000000000 7645 7646 Sum of MulP: up = 15.00000 down = 15.00000 7647 total= 30.00000 ideal(neutral)= 30.00000 7648 7649 7650 Decomposed Mulliken populations 7651 7652 1 C Up spin Down spin Sum Diff 7653 multiple 7654 s 0 0.466456026 0.466456026 0.932912053 0.000000000 7655 sum over m 0.466456026 0.466456026 0.932912053 0.000000000 7656 s 1 0.009127127 0.009127127 0.018254254 0.000000000 7657 sum over m 0.009127127 0.009127127 0.018254254 0.000000000 7658 sum over m+mul 0.475583153 0.475583153 0.951166307 0.000000000 7659 px 0 0.571797618 0.571797618 1.143595236 0.000000000 7660 py 0 0.538633203 0.538633203 1.077266405 0.000000000 7661 pz 0 0.660140644 0.660140644 1.320281289 0.000000000 7662 sum over m 1.770571465 1.770571465 3.541142930 0.000000000 7663 sum over m+mul 1.770571465 1.770571465 3.541142930 0.000000000 7664 7665 2 C Up spin Down spin Sum Diff 7666 multiple 7667 s 0 0.388037862 0.388037862 0.776075724 0.000000000 7668 sum over m 0.388037862 0.388037862 0.776075724 0.000000000 7669 s 1 0.038228810 0.038228810 0.076457620 0.000000000 7670 sum over m 0.038228810 0.038228810 0.076457620 0.000000000 7671 sum over m+mul 0.426266672 0.426266672 0.852533343 0.000000000 7672 px 0 0.505065937 0.505065937 1.010131874 0.000000000 7673 py 0 0.410919231 0.410919231 0.821838463 0.000000000 7674 pz 0 0.446816397 0.446816397 0.893632793 0.000000000 7675 sum over m 1.362801565 1.362801565 2.725603130 0.000000000 7676 sum over m+mul 1.362801565 1.362801565 2.725603130 0.000000000 7677 7678 3 O Up spin Down spin Sum Diff 7679 multiple 7680 s 0 0.901924077 0.901924077 1.803848154 0.000000000 7681 sum over m 0.901924077 0.901924077 1.803848154 0.000000000 7682 s 1 -0.003201513 -0.003201513 -0.006403025 0.000000000 7683 sum over m -0.003201513 -0.003201513 -0.006403025 0.000000000 7684 sum over m+mul 0.898722564 0.898722564 1.797445128 0.000000000 7685 px 0 0.776117673 0.776117673 1.552235346 0.000000000 7686 py 0 0.707747635 0.707747635 1.415495271 0.000000000 7687 pz 0 0.859848974 0.859848974 1.719697949 0.000000000 7688 sum over m 2.343714283 2.343714283 4.687428566 0.000000000 7689 sum over m+mul 2.343714283 2.343714283 4.687428566 0.000000000 7690 d3z^2-r^2 0 0.002778602 0.002778602 0.005557204 0.000000000 7691 dx^2-y^2 0 0.010489882 0.010489882 0.020979763 0.000000000 7692 dxy 0 0.002168048 0.002168048 0.004336097 0.000000000 7693 dxz 0 0.002470602 0.002470602 0.004941203 0.000000000 7694 dyz 0 0.002775391 0.002775391 0.005550782 0.000000000 7695 sum over m 0.020682525 0.020682525 0.041365050 0.000000000 7696 sum over m+mul 0.020682525 0.020682525 0.041365050 0.000000000 7697 7698 4 N Up spin Down spin Sum Diff 7699 multiple 7700 s 0 0.773952837 0.773952837 1.547905675 0.000000000 7701 sum over m 0.773952837 0.773952837 1.547905675 0.000000000 7702 s 1 0.004287523 0.004287523 0.008575045 0.000000000 7703 sum over m 0.004287523 0.004287523 0.008575045 0.000000000 7704 sum over m+mul 0.778240360 0.778240360 1.556480720 0.000000000 7705 px 0 0.711785349 0.711785349 1.423570698 0.000000000 7706 py 0 0.563415944 0.563415944 1.126831889 0.000000000 7707 pz 0 0.778786477 0.778786477 1.557572955 0.000000000 7708 sum over m 2.053987771 2.053987771 4.107975541 0.000000000 7709 sum over m+mul 2.053987771 2.053987771 4.107975541 0.000000000 7710 7711 5 H Up spin Down spin Sum Diff 7712 multiple 7713 s 0 0.366852728 0.366852728 0.733705456 0.000000000 7714 sum over m 0.366852728 0.366852728 0.733705456 0.000000000 7715 s 1 0.011590696 0.011590696 0.023181393 0.000000000 7716 sum over m 0.011590696 0.011590696 0.023181393 0.000000000 7717 sum over m+mul 0.378443424 0.378443424 0.756886849 0.000000000 7718 px 0 -0.023669243 -0.023669243 -0.047338486 0.000000000 7719 py 0 -0.012160578 -0.012160578 -0.024321156 0.000000000 7720 pz 0 -0.020601803 -0.020601803 -0.041203605 0.000000000 7721 sum over m -0.056431623 -0.056431623 -0.112863246 0.000000000 7722 sum over m+mul -0.056431623 -0.056431623 -0.112863246 0.000000000 7723 7724 6 H Up spin Down spin Sum Diff 7725 multiple 7726 s 0 0.373291013 0.373291013 0.746582025 0.000000000 7727 sum over m 0.373291013 0.373291013 0.746582025 0.000000000 7728 s 1 0.011521538 0.011521538 0.023043076 0.000000000 7729 sum over m 0.011521538 0.011521538 0.023043076 0.000000000 7730 sum over m+mul 0.384812550 0.384812550 0.769625101 0.000000000 7731 px 0 -0.027566774 -0.027566774 -0.055133548 0.000000000 7732 py 0 -0.014934008 -0.014934008 -0.029868016 0.000000000 7733 pz 0 -0.005335252 -0.005335252 -0.010670503 0.000000000 7734 sum over m -0.047836034 -0.047836034 -0.095672068 0.000000000 7735 sum over m+mul -0.047836034 -0.047836034 -0.095672068 0.000000000 7736 7737 7 O Up spin Down spin Sum Diff 7738 multiple 7739 s 0 0.936581127 0.936581127 1.873162253 0.000000000 7740 sum over m 0.936581127 0.936581127 1.873162253 0.000000000 7741 s 1 0.008935285 0.008935285 0.017870571 0.000000000 7742 sum over m 0.008935285 0.008935285 0.017870571 0.000000000 7743 sum over m+mul 0.945516412 0.945516412 1.891032824 0.000000000 7744 px 0 0.767054068 0.767054068 1.534108136 0.000000000 7745 py 0 0.804576540 0.804576540 1.609153079 0.000000000 7746 pz 0 0.703202158 0.703202158 1.406404316 0.000000000 7747 sum over m 2.274832765 2.274832765 4.549665531 0.000000000 7748 sum over m+mul 2.274832765 2.274832765 4.549665531 0.000000000 7749 d3z^2-r^2 0 0.003309147 0.003309147 0.006618294 0.000000000 7750 dx^2-y^2 0 0.004693959 0.004693959 0.009387918 0.000000000 7751 dxy 0 0.008481833 0.008481833 0.016963667 0.000000000 7752 dxz 0 0.004167452 0.004167452 0.008334904 0.000000000 7753 dyz 0 0.004070261 0.004070261 0.008140522 0.000000000 7754 sum over m 0.024722653 0.024722653 0.049445305 0.000000000 7755 sum over m+mul 0.024722653 0.024722653 0.049445305 0.000000000 7756 7757 8 H Up spin Down spin Sum Diff 7758 multiple 7759 s 0 0.228999333 0.228999333 0.457998667 0.000000000 7760 sum over m 0.228999333 0.228999333 0.457998667 0.000000000 7761 s 1 0.025335042 0.025335042 0.050670084 0.000000000 7762 sum over m 0.025335042 0.025335042 0.050670084 0.000000000 7763 sum over m+mul 0.254334375 0.254334375 0.508668751 0.000000000 7764 px 0 0.017592414 0.017592414 0.035184829 0.000000000 7765 py 0 -0.011184821 -0.011184821 -0.022369641 0.000000000 7766 pz 0 0.016935105 0.016935105 0.033870209 0.000000000 7767 sum over m 0.023342698 0.023342698 0.046685396 0.000000000 7768 sum over m+mul 0.023342698 0.023342698 0.046685396 0.000000000 7769 7770 9 H Up spin Down spin Sum Diff 7771 multiple 7772 s 0 0.321035271 0.321035271 0.642070542 0.000000000 7773 sum over m 0.321035271 0.321035271 0.642070542 0.000000000 7774 s 1 0.012603816 0.012603816 0.025207632 0.000000000 7775 sum over m 0.012603816 0.012603816 0.025207632 0.000000000 7776 sum over m+mul 0.333639087 0.333639087 0.667278173 0.000000000 7777 px 0 -0.000081124 -0.000081124 -0.000162248 0.000000000 7778 py 0 -0.014462732 -0.014462732 -0.028925464 0.000000000 7779 pz 0 0.033347425 0.033347425 0.066694850 0.000000000 7780 sum over m 0.018803569 0.018803569 0.037607137 0.000000000 7781 sum over m+mul 0.018803569 0.018803569 0.037607137 0.000000000 7782 7783 10 H Up spin Down spin Sum Diff 7784 multiple 7785 s 0 0.310906961 0.310906961 0.621813921 0.000000000 7786 sum over m 0.310906961 0.310906961 0.621813921 0.000000000 7787 s 1 0.011148290 0.011148290 0.022296581 0.000000000 7788 sum over m 0.011148290 0.011148290 0.022296581 0.000000000 7789 sum over m+mul 0.322055251 0.322055251 0.644110502 0.000000000 7790 px 0 0.021925779 0.021925779 0.043851557 0.000000000 7791 py 0 -0.029776093 -0.029776093 -0.059552185 0.000000000 7792 pz 0 0.021044829 0.021044829 0.042089657 0.000000000 7793 sum over m 0.013194515 0.013194515 0.026389029 0.000000000 7794 sum over m+mul 0.013194515 0.013194515 0.026389029 0.000000000 7795 7796*********************************************************** 7797*********************************************************** 7798 Dipole moment (Debye) 7799*********************************************************** 7800*********************************************************** 7801 7802 Absolute D 2.05093026 7803 7804 Dx Dy Dz 7805 Total -0.38959540 -1.30487717 1.53356640 7806 Core 40.49719708 -15.96413475 -22.34614701 7807 Electron -40.88679248 14.65925758 23.87971342 7808 Back ground 0.00000000 -0.00000000 0.00000000 7809 7810*********************************************************** 7811*********************************************************** 7812 xyz-coordinates (Ang) and forces (Hartree/Bohr) 7813*********************************************************** 7814*********************************************************** 7815 7816<coordinates.forces 7817 10 7818 1 C -0.71584 -0.10520 0.24410 0.000013361371 -0.000007004064 -0.000001536081 7819 2 C 0.70241 -0.42137 -0.27589 -0.000002942779 -0.000034497277 -0.000001459790 7820 3 O 0.92300 -1.81601 -0.31832 0.000006325230 -0.000066095692 -0.000034895397 7821 4 N -0.94624 1.33936 0.06047 0.000016575445 -0.000000046239 0.000043508102 7822 5 H -1.40204 -0.71914 -0.35697 -0.000020335673 -0.000008303093 0.000010792400 7823 6 H -0.74345 -0.46676 1.28835 -0.000018574877 0.000003009567 0.000002267182 7824 7 O 1.58895 0.40458 -0.63285 0.000050390038 -0.000008090889 -0.000022539861 7825 8 H 1.83945 -1.84959 -0.66156 0.000022692760 0.000003775579 0.000011866287 7826 9 H -1.48320 1.79567 0.79147 -0.000080974245 0.000057283540 0.000008698055 7827 10 H -0.06625 1.79420 -0.18177 -0.000010229085 0.000008310399 -0.000044567696 7828coordinates.forces> 7829 7830*********************************************************** 7831*********************************************************** 7832 Fractional coordinates of the final structure 7833*********************************************************** 7834*********************************************************** 7835 7836 1 C 0.93515989225011 0.99073562067622 0.02418330139414 7837 2 C 0.06362410704300 0.96289295494187 0.97266701879373 7838 3 O 0.08360483926343 0.84007582901582 0.96846319851539 7839 4 N 0.91428994812554 0.11794915478919 0.00599037177006 7840 5 H 0.87300366704318 0.93667023528041 0.96463431213934 7841 6 H 0.93265867927036 0.95889544894658 0.12763916892166 7842 7 O 0.14392625589337 0.03562876319411 0.93730278777057 7843 8 H 0.16661641124908 0.83711861208037 0.93445871720411 7844 9 H 0.86565205994016 0.15813307883287 0.07841256061269 7845 10 H 0.99399938239084 0.15800344817507 0.98199211003517 7846 7847*********************************************************** 7848*********************************************************** 7849 Computational Time (second) 7850*********************************************************** 7851*********************************************************** 7852 7853 Elapsed.Time. 412.265 7854 7855 Min_ID Min_Time Max_ID Max_Time 7856 Total Computational Time = 9 412.210 0 412.265 7857 readfile = 11 5.025 0 5.066 7858 truncation = 0 0.000 0 0.000 7859 MD_pac = 0 0.046 15 0.057 7860 OutData = 3 0.000 0 0.049 7861 DFT = 3 392.151 15 394.047 7862 7863*** In DFT *** 7864 7865 Set_OLP_Kin = 14 7.605 7 14.177 7866 Set_Nonlocal = 7 14.647 11 22.746 7867 Set_ProExpn_VNA = 14 25.261 0 28.628 7868 Set_Hamiltonian = 6 164.720 9 164.757 7869 Poisson = 9 20.537 8 20.554 7870 Diagonalization = 9 3.817 8 3.873 7871 Mixing_DM = 5 0.406 8 0.408 7872 Force = 7 35.591 6 35.592 7873 Total_Energy = 11 22.728 0 22.740 7874 Set_Aden_Grid = 0 2.888 10 6.404 7875 Set_Orbitals_Grid = 10 0.000 3 20.943 7876 Set_Density_Grid = 14 58.528 9 60.717 7877 RestartFileDFT = 1 1.661 15 16.801 7878 Mulliken_Charge = 11 0.208 6 0.210 7879 FFT(2D)_Density = 0 0.000 0 0.000 7880 Others = 7 1.155 14 23.725 7881