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 15:49:47 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name Glycine_DIIS 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 DIIS # 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= -15.469269624553 1531 SCF= 2 NormRD= 0.000021331685 Uele= -15.469353255694 1532 SCF= 3 NormRD= 0.000011125242 Uele= -15.469336234107 1533 SCF= 4 NormRD= 0.000006808822 Uele= -15.469326738968 1534 SCF= 5 NormRD= 0.000004664061 Uele= -15.469313807746 1535 SCF= 6 NormRD= 0.000002476264 Uele= -15.469314429959 1536 SCF= 7 NormRD= 0.000000431983 Uele= -15.469313368324 1537 SCF= 8 NormRD= 0.000000116645 Uele= -15.469312905724 1538 SCF= 9 NormRD= 0.000000036597 Uele= -15.469313001077 1539 SCF= 10 NormRD= 0.000000004744 Uele= -15.469313001962 1540 1541******************************************************* 1542 Total energy (Hartree) at MD =21 1543******************************************************* 1544 1545 Uele. -15.469313001962 1546 1547 Ukin. 41.075089408754 1548 UH0. -141.729125638526 1549 UH1. 0.226082524346 1550 Una. -44.879974951540 1551 Unl. 6.189882296893 1552 Uxc0. -7.996865458623 1553 Uxc1. -7.996865458623 1554 Ucore. 97.913451469067 1555 Uhub. 0.000000000000 1556 Ucs. 0.000000000000 1557 Uzs. 0.000000000000 1558 Uzo. 0.000000000000 1559 Uef. 0.000000000000 1560 UvdW 0.000000000000 1561 Utot. -57.198325808252 1562 1563 Note: 1564 1565 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1566 1567 Uene: band energy 1568 Ukin: kinetic energy 1569 UH0: electric part of screened Coulomb energy 1570 UH1: difference electron-electron Coulomb energy 1571 Una: neutral atom potential energy 1572 Unl: non-local potential energy 1573 Uxc0: exchange-correlation energy for alpha spin 1574 Uxc1: exchange-correlation energy for beta spin 1575 Ucore: core-core Coulomb energy 1576 Uhub: LDA+U energy 1577 Ucs: constraint energy for spin orientation 1578 Uzs: Zeeman term for spin magnetic moment 1579 Uzo: Zeeman term for orbital magnetic moment 1580 Uef: electric energy by electric field 1581 UvdW: semi-empirical vdW energy 1582 1583 (see also PRB 72, 045121(2005) for the energy contributions) 1584 1585 1586 1587 Chemical potential (Hartree) -0.117187500000 1588 1589*********************************************************** 1590*********************************************************** 1591 SCF history at MD=22 1592*********************************************************** 1593*********************************************************** 1594 1595 SCF= 1 NormRD= 1.000000000000 Uele= -15.494082562312 1596 SCF= 2 NormRD= 0.022277429723 Uele= -15.443525811212 1597 SCF= 3 NormRD= 0.011702181798 Uele= -15.457329941656 1598 SCF= 4 NormRD= 0.007074361996 Uele= -15.464033795423 1599 SCF= 5 NormRD= 0.003461293751 Uele= -15.468995946541 1600 SCF= 6 NormRD= 0.001854156123 Uele= -15.470410856087 1601 SCF= 7 NormRD= 0.000671764729 Uele= -15.471005994626 1602 SCF= 8 NormRD= 0.000116408760 Uele= -15.471086295368 1603 SCF= 9 NormRD= 0.000035462854 Uele= -15.471114401044 1604 SCF= 10 NormRD= 0.000009340706 Uele= -15.471096455234 1605 SCF= 11 NormRD= 0.000002625228 Uele= -15.471086429232 1606 SCF= 12 NormRD= 0.000000282603 Uele= -15.471091492710 1607 SCF= 13 NormRD= 0.000000037515 Uele= -15.471090828778 1608 SCF= 14 NormRD= 0.000000007826 Uele= -15.471090868540 1609 SCF= 15 NormRD= 0.000000001327 Uele= -15.471090858889 1610 SCF= 16 NormRD= 0.000000000252 Uele= -15.471090858513 1611 1612******************************************************* 1613 Total energy (Hartree) at MD =22 1614******************************************************* 1615 1616 Uele. -15.471090858513 1617 1618 Ukin. 41.102800058363 1619 UH0. -141.886733797792 1620 UH1. 0.225436974212 1621 Una. -44.903841825632 1622 Unl. 6.180899649980 1623 Uxc0. -7.999101909082 1624 Uxc1. -7.999101909082 1625 Ucore. 98.080922198453 1626 Uhub. 0.000000000000 1627 Ucs. 0.000000000000 1628 Uzs. 0.000000000000 1629 Uzo. 0.000000000000 1630 Uef. 0.000000000000 1631 UvdW 0.000000000000 1632 Utot. -57.198720560579 1633 1634 Note: 1635 1636 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1637 1638 Uene: band energy 1639 Ukin: kinetic energy 1640 UH0: electric part of screened Coulomb energy 1641 UH1: difference electron-electron Coulomb energy 1642 Una: neutral atom potential energy 1643 Unl: non-local potential energy 1644 Uxc0: exchange-correlation energy for alpha spin 1645 Uxc1: exchange-correlation energy for beta spin 1646 Ucore: core-core Coulomb energy 1647 Uhub: LDA+U energy 1648 Ucs: constraint energy for spin orientation 1649 Uzs: Zeeman term for spin magnetic moment 1650 Uzo: Zeeman term for orbital magnetic moment 1651 Uef: electric energy by electric field 1652 UvdW: semi-empirical vdW energy 1653 1654 (see also PRB 72, 045121(2005) for the energy contributions) 1655 1656 1657 1658 Chemical potential (Hartree) -0.117187500000 1659 1660*********************************************************** 1661*********************************************************** 1662 SCF history at MD=23 1663*********************************************************** 1664*********************************************************** 1665 1666 SCF= 1 NormRD= 1.000000000000 Uele= -15.472127008817 1667 SCF= 2 NormRD= 0.001134713367 Uele= -15.470112738304 1668 SCF= 3 NormRD= 0.000585253870 Uele= -15.470742565509 1669 SCF= 4 NormRD= 0.000350133046 Uele= -15.471022311892 1670 SCF= 5 NormRD= 0.000180331102 Uele= -15.471135282204 1671 SCF= 6 NormRD= 0.000128271617 Uele= -15.471262883820 1672 SCF= 7 NormRD= 0.000026295599 Uele= -15.471269768532 1673 SCF= 8 NormRD= 0.000005887786 Uele= -15.471269483286 1674 SCF= 9 NormRD= 0.000001420449 Uele= -15.471270996957 1675 SCF= 10 NormRD= 0.000000513720 Uele= -15.471270606187 1676 SCF= 11 NormRD= 0.000000099874 Uele= -15.471270193300 1677 SCF= 12 NormRD= 0.000000012341 Uele= -15.471270394888 1678 SCF= 13 NormRD= 0.000000002076 Uele= -15.471270360662 1679 SCF= 14 NormRD= 0.000000000341 Uele= -15.471270364638 1680 SCF= 15 NormRD= 0.000000000048 Uele= -15.471270364253 1681 1682******************************************************* 1683 Total energy (Hartree) at MD =23 1684******************************************************* 1685 1686 Uele. -15.471270364253 1687 1688 Ukin. 41.103908107073 1689 UH0. -141.892346145021 1690 UH1. 0.225420109272 1691 Una. -44.904992291666 1692 Unl. 6.180586239851 1693 Uxc0. -7.999193416207 1694 Uxc1. -7.999193416207 1695 Ucore. 98.087076025365 1696 Uhub. 0.000000000000 1697 Ucs. 0.000000000000 1698 Uzs. 0.000000000000 1699 Uzo. 0.000000000000 1700 Uef. 0.000000000000 1701 UvdW 0.000000000000 1702 Utot. -57.198734787540 1703 1704 Note: 1705 1706 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1707 1708 Uene: band energy 1709 Ukin: kinetic energy 1710 UH0: electric part of screened Coulomb energy 1711 UH1: difference electron-electron Coulomb energy 1712 Una: neutral atom potential energy 1713 Unl: non-local potential energy 1714 Uxc0: exchange-correlation energy for alpha spin 1715 Uxc1: exchange-correlation energy for beta spin 1716 Ucore: core-core Coulomb energy 1717 Uhub: LDA+U energy 1718 Ucs: constraint energy for spin orientation 1719 Uzs: Zeeman term for spin magnetic moment 1720 Uzo: Zeeman term for orbital magnetic moment 1721 Uef: electric energy by electric field 1722 UvdW: semi-empirical vdW energy 1723 1724 (see also PRB 72, 045121(2005) for the energy contributions) 1725 1726 1727 1728 Chemical potential (Hartree) -0.117187500000 1729 1730*********************************************************** 1731*********************************************************** 1732 SCF history at MD=24 1733*********************************************************** 1734*********************************************************** 1735 1736 SCF= 1 NormRD= 1.000000000000 Uele= -15.472265192061 1737 SCF= 2 NormRD= 0.000547793952 Uele= -15.471801645895 1738 SCF= 3 NormRD= 0.000120749025 Uele= -15.471893119575 1739 SCF= 4 NormRD= 0.000070246038 Uele= -15.471955411609 1740 SCF= 5 NormRD= 0.000090919276 Uele= -15.472089974805 1741 SCF= 6 NormRD= 0.000024641545 Uele= -15.472000266123 1742 SCF= 7 NormRD= 0.000003252874 Uele= -15.472037235537 1743 SCF= 8 NormRD= 0.000000818068 Uele= -15.472041155226 1744 SCF= 9 NormRD= 0.000000228706 Uele= -15.472040617442 1745 SCF= 10 NormRD= 0.000000076911 Uele= -15.472040417055 1746 SCF= 11 NormRD= 0.000000029833 Uele= -15.472040374590 1747 SCF= 12 NormRD= 0.000000002667 Uele= -15.472040380203 1748 SCF= 13 NormRD= 0.000000000362 Uele= -15.472040377387 1749 SCF= 14 NormRD= 0.000000000052 Uele= -15.472040377261 1750 1751******************************************************* 1752 Total energy (Hartree) at MD =24 1753******************************************************* 1754 1755 Uele. -15.472040377261 1756 1757 Ukin. 41.107387064425 1758 UH0. -141.908186864107 1759 UH1. 0.225407373296 1760 Una. -44.909128464702 1761 Unl. 6.179670629650 1762 Uxc0. -7.999483446629 1763 Uxc1. -7.999483446629 1764 Ucore. 98.105024754848 1765 Uhub. 0.000000000000 1766 Ucs. 0.000000000000 1767 Uzs. 0.000000000000 1768 Uzo. 0.000000000000 1769 Uef. 0.000000000000 1770 UvdW 0.000000000000 1771 Utot. -57.198792399847 1772 1773 Note: 1774 1775 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1776 1777 Uene: band energy 1778 Ukin: kinetic energy 1779 UH0: electric part of screened Coulomb energy 1780 UH1: difference electron-electron Coulomb energy 1781 Una: neutral atom potential energy 1782 Unl: non-local potential energy 1783 Uxc0: exchange-correlation energy for alpha spin 1784 Uxc1: exchange-correlation energy for beta spin 1785 Ucore: core-core Coulomb energy 1786 Uhub: LDA+U energy 1787 Ucs: constraint energy for spin orientation 1788 Uzs: Zeeman term for spin magnetic moment 1789 Uzo: Zeeman term for orbital magnetic moment 1790 Uef: electric energy by electric field 1791 UvdW: semi-empirical vdW energy 1792 1793 (see also PRB 72, 045121(2005) for the energy contributions) 1794 1795 1796 1797 Chemical potential (Hartree) -0.117187500000 1798 1799*********************************************************** 1800*********************************************************** 1801 SCF history at MD=25 1802*********************************************************** 1803*********************************************************** 1804 1805 SCF= 1 NormRD= 1.000000000000 Uele= -15.472117575750 1806 SCF= 2 NormRD= 0.000358244652 Uele= -15.472135640005 1807 SCF= 3 NormRD= 0.000114564226 Uele= -15.472078767432 1808 SCF= 4 NormRD= 0.000062756640 Uele= -15.472071411121 1809 SCF= 5 NormRD= 0.000071635249 Uele= -15.472138154980 1810 SCF= 6 NormRD= 0.000028074003 Uele= -15.472114857660 1811 SCF= 7 NormRD= 0.000003145355 Uele= -15.472089952348 1812 SCF= 8 NormRD= 0.000000641810 Uele= -15.472097954076 1813 SCF= 9 NormRD= 0.000000398703 Uele= -15.472098231126 1814 SCF= 10 NormRD= 0.000000041201 Uele= -15.472098082080 1815 SCF= 11 NormRD= 0.000000014555 Uele= -15.472098135949 1816 SCF= 12 NormRD= 0.000000001843 Uele= -15.472098126475 1817 SCF= 13 NormRD= 0.000000000350 Uele= -15.472098128418 1818 SCF= 14 NormRD= 0.000000000043 Uele= -15.472098129048 1819 1820******************************************************* 1821 Total energy (Hartree) at MD =25 1822******************************************************* 1823 1824 Uele. -15.472098129048 1825 1826 Ukin. 41.107921843394 1827 UH0. -141.912480516637 1828 UH1. 0.225399788716 1829 Una. -44.909583930177 1830 Unl. 6.179445509380 1831 Uxc0. -7.999519321767 1832 Uxc1. -7.999519321767 1833 Ucore. 98.109530005455 1834 Uhub. 0.000000000000 1835 Ucs. 0.000000000000 1836 Uzs. 0.000000000000 1837 Uzo. 0.000000000000 1838 Uef. 0.000000000000 1839 UvdW 0.000000000000 1840 Utot. -57.198805943403 1841 1842 Note: 1843 1844 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1845 1846 Uene: band energy 1847 Ukin: kinetic energy 1848 UH0: electric part of screened Coulomb energy 1849 UH1: difference electron-electron Coulomb energy 1850 Una: neutral atom potential energy 1851 Unl: non-local potential energy 1852 Uxc0: exchange-correlation energy for alpha spin 1853 Uxc1: exchange-correlation energy for beta spin 1854 Ucore: core-core Coulomb energy 1855 Uhub: LDA+U energy 1856 Ucs: constraint energy for spin orientation 1857 Uzs: Zeeman term for spin magnetic moment 1858 Uzo: Zeeman term for orbital magnetic moment 1859 Uef: electric energy by electric field 1860 UvdW: semi-empirical vdW energy 1861 1862 (see also PRB 72, 045121(2005) for the energy contributions) 1863 1864 1865 1866 Chemical potential (Hartree) -0.117187500000 1867 1868*********************************************************** 1869*********************************************************** 1870 SCF history at MD=26 1871*********************************************************** 1872*********************************************************** 1873 1874 SCF= 1 NormRD= 1.000000000000 Uele= -15.476404525946 1875 SCF= 2 NormRD= 0.008407219971 Uele= -15.466112772609 1876 SCF= 3 NormRD= 0.004219381256 Uele= -15.469924997590 1877 SCF= 4 NormRD= 0.002589194836 Uele= -15.471494198377 1878 SCF= 5 NormRD= 0.001776561064 Uele= -15.471329128665 1879 SCF= 6 NormRD= 0.001250184296 Uele= -15.472418936020 1880 SCF= 7 NormRD= 0.000147713718 Uele= -15.472657848623 1881 SCF= 8 NormRD= 0.000039017313 Uele= -15.472575711757 1882 SCF= 9 NormRD= 0.000006804067 Uele= -15.472597913991 1883 SCF= 10 NormRD= 0.000003173001 Uele= -15.472593008663 1884 SCF= 11 NormRD= 0.000000890965 Uele= -15.472592536913 1885 SCF= 12 NormRD= 0.000000094185 Uele= -15.472593341339 1886 SCF= 13 NormRD= 0.000000020609 Uele= -15.472593061692 1887 SCF= 14 NormRD= 0.000000002760 Uele= -15.472593114642 1888 SCF= 15 NormRD= 0.000000000386 Uele= -15.472593111263 1889 SCF= 16 NormRD= 0.000000000129 Uele= -15.472593111035 1890 1891******************************************************* 1892 Total energy (Hartree) at MD =26 1893******************************************************* 1894 1895 Uele. -15.472593111035 1896 1897 Ukin. 41.112096522919 1898 UH0. -141.951016687643 1899 UH1. 0.225323772073 1900 Una. -44.912885544369 1901 Unl. 6.177612302409 1902 Uxc0. -7.999790347368 1903 Uxc1. -7.999790347368 1904 Ucore. 98.149538723461 1905 Uhub. 0.000000000000 1906 Ucs. 0.000000000000 1907 Uzs. 0.000000000000 1908 Uzo. 0.000000000000 1909 Uef. 0.000000000000 1910 UvdW 0.000000000000 1911 Utot. -57.198911605887 1912 1913 Note: 1914 1915 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1916 1917 Uene: band energy 1918 Ukin: kinetic energy 1919 UH0: electric part of screened Coulomb energy 1920 UH1: difference electron-electron Coulomb energy 1921 Una: neutral atom potential energy 1922 Unl: non-local potential energy 1923 Uxc0: exchange-correlation energy for alpha spin 1924 Uxc1: exchange-correlation energy for beta spin 1925 Ucore: core-core Coulomb energy 1926 Uhub: LDA+U energy 1927 Ucs: constraint energy for spin orientation 1928 Uzs: Zeeman term for spin magnetic moment 1929 Uzo: Zeeman term for orbital magnetic moment 1930 Uef: electric energy by electric field 1931 UvdW: semi-empirical vdW energy 1932 1933 (see also PRB 72, 045121(2005) for the energy contributions) 1934 1935 1936 1937 Chemical potential (Hartree) -0.117187500000 1938 1939*********************************************************** 1940*********************************************************** 1941 SCF history at MD=27 1942*********************************************************** 1943*********************************************************** 1944 1945 SCF= 1 NormRD= 1.000000000000 Uele= -15.472983775945 1946 SCF= 2 NormRD= 0.000093745202 Uele= -15.472771821131 1947 SCF= 3 NormRD= 0.000055499971 Uele= -15.472800960480 1948 SCF= 4 NormRD= 0.000037804569 Uele= -15.472818856323 1949 SCF= 5 NormRD= 0.000031421805 Uele= -15.472852086515 1950 SCF= 6 NormRD= 0.000009966692 Uele= -15.472849036057 1951 SCF= 7 NormRD= 0.000002696393 Uele= -15.472850098793 1952 SCF= 8 NormRD= 0.000000350339 Uele= -15.472852647445 1953 SCF= 9 NormRD= 0.000000142946 Uele= -15.472852423276 1954 SCF= 10 NormRD= 0.000000032956 Uele= -15.472852249228 1955 SCF= 11 NormRD= 0.000000009378 Uele= -15.472852325235 1956 SCF= 12 NormRD= 0.000000001711 Uele= -15.472852317861 1957 SCF= 13 NormRD= 0.000000000180 Uele= -15.472852317312 1958 1959******************************************************* 1960 Total energy (Hartree) at MD =27 1961******************************************************* 1962 1963 Uele. -15.472852317312 1964 1965 Ukin. 41.113161937070 1966 UH0. -141.958562802821 1967 UH1. 0.225310856775 1968 Una. -44.914017649678 1969 Unl. 6.177295651504 1970 Uxc0. -7.999876799370 1971 Uxc1. -7.999876799370 1972 Ucore. 98.157635886723 1973 Uhub. 0.000000000000 1974 Ucs. 0.000000000000 1975 Uzs. 0.000000000000 1976 Uzo. 0.000000000000 1977 Uef. 0.000000000000 1978 UvdW 0.000000000000 1979 Utot. -57.198929719167 1980 1981 Note: 1982 1983 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1984 1985 Uene: band energy 1986 Ukin: kinetic energy 1987 UH0: electric part of screened Coulomb energy 1988 UH1: difference electron-electron Coulomb energy 1989 Una: neutral atom potential energy 1990 Unl: non-local potential energy 1991 Uxc0: exchange-correlation energy for alpha spin 1992 Uxc1: exchange-correlation energy for beta spin 1993 Ucore: core-core Coulomb energy 1994 Uhub: LDA+U energy 1995 Ucs: constraint energy for spin orientation 1996 Uzs: Zeeman term for spin magnetic moment 1997 Uzo: Zeeman term for orbital magnetic moment 1998 Uef: electric energy by electric field 1999 UvdW: semi-empirical vdW energy 2000 2001 (see also PRB 72, 045121(2005) for the energy contributions) 2002 2003 2004 2005 Chemical potential (Hartree) -0.117187500000 2006 2007*********************************************************** 2008*********************************************************** 2009 SCF history at MD=28 2010*********************************************************** 2011*********************************************************** 2012 2013 SCF= 1 NormRD= 1.000000000000 Uele= -15.473201962126 2014 SCF= 2 NormRD= 0.000193441615 Uele= -15.473000590545 2015 SCF= 3 NormRD= 0.000104090270 Uele= -15.473001665055 2016 SCF= 4 NormRD= 0.000065111062 Uele= -15.473013815996 2017 SCF= 5 NormRD= 0.000045800759 Uele= -15.473089878244 2018 SCF= 6 NormRD= 0.000021849847 Uele= -15.473053511440 2019 SCF= 7 NormRD= 0.000004781538 Uele= -15.473052565620 2020 SCF= 8 NormRD= 0.000001395616 Uele= -15.473056109714 2021 SCF= 9 NormRD= 0.000000273547 Uele= -15.473056876608 2022 SCF= 10 NormRD= 0.000000088254 Uele= -15.473056295397 2023 SCF= 11 NormRD= 0.000000016304 Uele= -15.473056421250 2024 SCF= 12 NormRD= 0.000000002660 Uele= -15.473056429900 2025 SCF= 13 NormRD= 0.000000000424 Uele= -15.473056425603 2026 SCF= 14 NormRD= 0.000000000068 Uele= -15.473056426483 2027 2028******************************************************* 2029 Total energy (Hartree) at MD =28 2030******************************************************* 2031 2032 Uele. -15.473056426483 2033 2034 Ukin. 41.113859567323 2035 UH0. -141.964580800460 2036 UH1. 0.225302336440 2037 Una. -44.914757203594 2038 Unl. 6.177104189737 2039 Uxc0. -7.999938317529 2040 Uxc1. -7.999938317529 2041 Ucore. 98.164005645090 2042 Uhub. 0.000000000000 2043 Ucs. 0.000000000000 2044 Uzs. 0.000000000000 2045 Uzo. 0.000000000000 2046 Uef. 0.000000000000 2047 UvdW 0.000000000000 2048 Utot. -57.198942900520 2049 2050 Note: 2051 2052 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2053 2054 Uene: band energy 2055 Ukin: kinetic energy 2056 UH0: electric part of screened Coulomb energy 2057 UH1: difference electron-electron Coulomb energy 2058 Una: neutral atom potential energy 2059 Unl: non-local potential energy 2060 Uxc0: exchange-correlation energy for alpha spin 2061 Uxc1: exchange-correlation energy for beta spin 2062 Ucore: core-core Coulomb energy 2063 Uhub: LDA+U energy 2064 Ucs: constraint energy for spin orientation 2065 Uzs: Zeeman term for spin magnetic moment 2066 Uzo: Zeeman term for orbital magnetic moment 2067 Uef: electric energy by electric field 2068 UvdW: semi-empirical vdW energy 2069 2070 (see also PRB 72, 045121(2005) for the energy contributions) 2071 2072 2073 2074 Chemical potential (Hartree) -0.117187500000 2075 2076*********************************************************** 2077*********************************************************** 2078 SCF history at MD=29 2079*********************************************************** 2080*********************************************************** 2081 2082 SCF= 1 NormRD= 1.000000000000 Uele= -15.476709394095 2083 SCF= 2 NormRD= 0.003758430122 Uele= -15.470555253097 2084 SCF= 3 NormRD= 0.002178273523 Uele= -15.472369052810 2085 SCF= 4 NormRD= 0.001406048387 Uele= -15.473203508563 2086 SCF= 5 NormRD= 0.000859851544 Uele= -15.473261868149 2087 SCF= 6 NormRD= 0.000366708058 Uele= -15.473999136092 2088 SCF= 7 NormRD= 0.000123773418 Uele= -15.474033062278 2089 SCF= 8 NormRD= 0.000021967348 Uele= -15.474010480230 2090 SCF= 9 NormRD= 0.000007757576 Uele= -15.474011210992 2091 SCF= 10 NormRD= 0.000002207947 Uele= -15.474010501523 2092 SCF= 11 NormRD= 0.000000425147 Uele= -15.474009275394 2093 SCF= 12 NormRD= 0.000000068943 Uele= -15.474009903250 2094 SCF= 13 NormRD= 0.000000014977 Uele= -15.474009713175 2095 SCF= 14 NormRD= 0.000000001302 Uele= -15.474009749045 2096 SCF= 15 NormRD= 0.000000000189 Uele= -15.474009748522 2097 2098******************************************************* 2099 Total energy (Hartree) at MD =29 2100******************************************************* 2101 2102 Uele. -15.474009748522 2103 2104 Ukin. 41.116657420270 2105 UH0. -141.996575113776 2106 UH1. 0.225279467473 2107 Una. -44.917660617020 2108 Unl. 6.176401360644 2109 Uxc0. -8.000214117290 2110 Uxc1. -8.000214117290 2111 Ucore. 98.197314782740 2112 Uhub. 0.000000000000 2113 Ucs. 0.000000000000 2114 Uzs. 0.000000000000 2115 Uzo. 0.000000000000 2116 Uef. 0.000000000000 2117 UvdW 0.000000000000 2118 Utot. -57.199010934248 2119 2120 Note: 2121 2122 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2123 2124 Uene: band energy 2125 Ukin: kinetic energy 2126 UH0: electric part of screened Coulomb energy 2127 UH1: difference electron-electron Coulomb energy 2128 Una: neutral atom potential energy 2129 Unl: non-local potential energy 2130 Uxc0: exchange-correlation energy for alpha spin 2131 Uxc1: exchange-correlation energy for beta spin 2132 Ucore: core-core Coulomb energy 2133 Uhub: LDA+U energy 2134 Ucs: constraint energy for spin orientation 2135 Uzs: Zeeman term for spin magnetic moment 2136 Uzo: Zeeman term for orbital magnetic moment 2137 Uef: electric energy by electric field 2138 UvdW: semi-empirical vdW energy 2139 2140 (see also PRB 72, 045121(2005) for the energy contributions) 2141 2142 2143 2144 Chemical potential (Hartree) -0.117187500000 2145 2146*********************************************************** 2147*********************************************************** 2148 SCF history at MD=30 2149*********************************************************** 2150*********************************************************** 2151 2152 SCF= 1 NormRD= 1.000000000000 Uele= -15.474076135453 2153 SCF= 2 NormRD= 0.000369858197 Uele= -15.474818446791 2154 SCF= 3 NormRD= 0.000119869039 Uele= -15.474648050326 2155 SCF= 4 NormRD= 0.000067429661 Uele= -15.474562280774 2156 SCF= 5 NormRD= 0.000079679900 Uele= -15.474413989197 2157 SCF= 6 NormRD= 0.000028575248 Uele= -15.474457947484 2158 SCF= 7 NormRD= 0.000006618467 Uele= -15.474452788851 2159 SCF= 8 NormRD= 0.000001127637 Uele= -15.474442928397 2160 SCF= 9 NormRD= 0.000000417512 Uele= -15.474445077848 2161 SCF= 10 NormRD= 0.000000074143 Uele= -15.474444929406 2162 SCF= 11 NormRD= 0.000000024786 Uele= -15.474444975249 2163 SCF= 12 NormRD= 0.000000003925 Uele= -15.474444990784 2164 SCF= 13 NormRD= 0.000000000386 Uele= -15.474444993697 2165 SCF= 14 NormRD= 0.000000000049 Uele= -15.474444993714 2166 2167******************************************************* 2168 Total energy (Hartree) at MD =30 2169******************************************************* 2170 2171 Uele. -15.474444993714 2172 2173 Ukin. 41.118911601647 2174 UH0. -142.014404346650 2175 UH1. 0.225245162695 2176 Una. -44.919820333940 2177 Unl. 6.175612938210 2178 Uxc0. -8.000380682831 2179 Uxc1. -8.000380682831 2180 Ucore. 98.216165507676 2181 Uhub. 0.000000000000 2182 Ucs. 0.000000000000 2183 Uzs. 0.000000000000 2184 Uzo. 0.000000000000 2185 Uef. 0.000000000000 2186 UvdW 0.000000000000 2187 Utot. -57.199050836023 2188 2189 Note: 2190 2191 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2192 2193 Uene: band energy 2194 Ukin: kinetic energy 2195 UH0: electric part of screened Coulomb energy 2196 UH1: difference electron-electron Coulomb energy 2197 Una: neutral atom potential energy 2198 Unl: non-local potential energy 2199 Uxc0: exchange-correlation energy for alpha spin 2200 Uxc1: exchange-correlation energy for beta spin 2201 Ucore: core-core Coulomb energy 2202 Uhub: LDA+U energy 2203 Ucs: constraint energy for spin orientation 2204 Uzs: Zeeman term for spin magnetic moment 2205 Uzo: Zeeman term for orbital magnetic moment 2206 Uef: electric energy by electric field 2207 UvdW: semi-empirical vdW energy 2208 2209 (see also PRB 72, 045121(2005) for the energy contributions) 2210 2211 2212 2213 Chemical potential (Hartree) -0.117187500000 2214 2215*********************************************************** 2216*********************************************************** 2217 SCF history at MD=31 2218*********************************************************** 2219*********************************************************** 2220 2221 SCF= 1 NormRD= 1.000000000000 Uele= -15.474542875710 2222 SCF= 2 NormRD= 0.000272669920 Uele= -15.474944638192 2223 SCF= 3 NormRD= 0.000097821045 Uele= -15.474843987194 2224 SCF= 4 NormRD= 0.000059885223 Uele= -15.474792529274 2225 SCF= 5 NormRD= 0.000080407783 Uele= -15.474713271739 2226 SCF= 6 NormRD= 0.000018237894 Uele= -15.474734993653 2227 SCF= 7 NormRD= 0.000004672407 Uele= -15.474728606132 2228 SCF= 8 NormRD= 0.000000589357 Uele= -15.474722268378 2229 SCF= 9 NormRD= 0.000000144198 Uele= -15.474723485221 2230 SCF= 10 NormRD= 0.000000045001 Uele= -15.474723339816 2231 SCF= 11 NormRD= 0.000000008483 Uele= -15.474723383381 2232 SCF= 12 NormRD= 0.000000004541 Uele= -15.474723373475 2233 SCF= 13 NormRD= 0.000000000357 Uele= -15.474723378053 2234 SCF= 14 NormRD= 0.000000000057 Uele= -15.474723378008 2235 2236******************************************************* 2237 Total energy (Hartree) at MD =31 2238******************************************************* 2239 2240 Uele. -15.474723378008 2241 2242 Ukin. 41.120533654294 2243 UH0. -142.028977807495 2244 UH1. 0.225223687690 2245 Una. -44.921283251919 2246 Unl. 6.174996727505 2247 Uxc0. -8.000497016969 2248 Uxc1. -8.000497016969 2249 Ucore. 98.231416519084 2250 Uhub. 0.000000000000 2251 Ucs. 0.000000000000 2252 Uzs. 0.000000000000 2253 Uzo. 0.000000000000 2254 Uef. 0.000000000000 2255 UvdW 0.000000000000 2256 Utot. -57.199084504780 2257 2258 Note: 2259 2260 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2261 2262 Uene: band energy 2263 Ukin: kinetic energy 2264 UH0: electric part of screened Coulomb energy 2265 UH1: difference electron-electron Coulomb energy 2266 Una: neutral atom potential energy 2267 Unl: non-local potential energy 2268 Uxc0: exchange-correlation energy for alpha spin 2269 Uxc1: exchange-correlation energy for beta spin 2270 Ucore: core-core Coulomb energy 2271 Uhub: LDA+U energy 2272 Ucs: constraint energy for spin orientation 2273 Uzs: Zeeman term for spin magnetic moment 2274 Uzo: Zeeman term for orbital magnetic moment 2275 Uef: electric energy by electric field 2276 UvdW: semi-empirical vdW energy 2277 2278 (see also PRB 72, 045121(2005) for the energy contributions) 2279 2280 2281 2282 Chemical potential (Hartree) -0.117187500000 2283 2284*********************************************************** 2285*********************************************************** 2286 SCF history at MD=32 2287*********************************************************** 2288*********************************************************** 2289 2290 SCF= 1 NormRD= 1.000000000000 Uele= -15.474862014375 2291 SCF= 2 NormRD= 0.000092780309 Uele= -15.474854344051 2292 SCF= 3 NormRD= 0.000044775353 Uele= -15.474864592885 2293 SCF= 4 NormRD= 0.000025134703 Uele= -15.474866957377 2294 SCF= 5 NormRD= 0.000013486750 Uele= -15.474853493497 2295 SCF= 6 NormRD= 0.000006577140 Uele= -15.474862871129 2296 SCF= 7 NormRD= 0.000001847561 Uele= -15.474864474464 2297 SCF= 8 NormRD= 0.000000575828 Uele= -15.474863447125 2298 SCF= 9 NormRD= 0.000000115627 Uele= -15.474862764094 2299 SCF= 10 NormRD= 0.000000018741 Uele= -15.474863003052 2300 SCF= 11 NormRD= 0.000000004942 Uele= -15.474862992417 2301 SCF= 12 NormRD= 0.000000001182 Uele= -15.474862983463 2302 SCF= 13 NormRD= 0.000000000163 Uele= -15.474862984660 2303 SCF= 14 NormRD= 0.000000000023 Uele= -15.474862984420 2304 2305******************************************************* 2306 Total energy (Hartree) at MD =32 2307******************************************************* 2308 2309 Uele. -15.474862984420 2310 2311 Ukin. 41.121267384404 2312 UH0. -142.037296579816 2313 UH1. 0.225214994881 2314 Una. -44.921879822341 2315 Unl. 6.174665986137 2316 Uxc0. -8.000547994796 2317 Uxc1. -8.000547994796 2318 Ucore. 98.240017442246 2319 Uhub. 0.000000000000 2320 Ucs. 0.000000000000 2321 Uzs. 0.000000000000 2322 Uzo. 0.000000000000 2323 Uef. 0.000000000000 2324 UvdW 0.000000000000 2325 Utot. -57.199106584081 2326 2327 Note: 2328 2329 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2330 2331 Uene: band energy 2332 Ukin: kinetic energy 2333 UH0: electric part of screened Coulomb energy 2334 UH1: difference electron-electron Coulomb energy 2335 Una: neutral atom potential energy 2336 Unl: non-local potential energy 2337 Uxc0: exchange-correlation energy for alpha spin 2338 Uxc1: exchange-correlation energy for beta spin 2339 Ucore: core-core Coulomb energy 2340 Uhub: LDA+U energy 2341 Ucs: constraint energy for spin orientation 2342 Uzs: Zeeman term for spin magnetic moment 2343 Uzo: Zeeman term for orbital magnetic moment 2344 Uef: electric energy by electric field 2345 UvdW: semi-empirical vdW energy 2346 2347 (see also PRB 72, 045121(2005) for the energy contributions) 2348 2349 2350 2351 Chemical potential (Hartree) -0.117187500000 2352 2353*********************************************************** 2354*********************************************************** 2355 SCF history at MD=33 2356*********************************************************** 2357*********************************************************** 2358 2359 SCF= 1 NormRD= 1.000000000000 Uele= -15.475087467866 2360 SCF= 2 NormRD= 0.000072340290 Uele= -15.474895182960 2361 SCF= 3 NormRD= 0.000030186010 Uele= -15.474939709101 2362 SCF= 4 NormRD= 0.000018633213 Uele= -15.474961176739 2363 SCF= 5 NormRD= 0.000018038484 Uele= -15.474985774085 2364 SCF= 6 NormRD= 0.000009968077 Uele= -15.474983558344 2365 SCF= 7 NormRD= 0.000001282856 Uele= -15.474988023867 2366 SCF= 8 NormRD= 0.000000322615 Uele= -15.474988836236 2367 SCF= 9 NormRD= 0.000000115766 Uele= -15.474988588541 2368 SCF= 10 NormRD= 0.000000018746 Uele= -15.474988511568 2369 SCF= 11 NormRD= 0.000000005381 Uele= -15.474988493885 2370 SCF= 12 NormRD= 0.000000001175 Uele= -15.474988501488 2371 SCF= 13 NormRD= 0.000000000096 Uele= -15.474988499135 2372 SCF= 14 NormRD= 0.000000000026 Uele= -15.474988499125 2373 2374******************************************************* 2375 Total energy (Hartree) at MD =33 2376******************************************************* 2377 2378 Uele. -15.474988499125 2379 2380 Ukin. 41.121210917453 2381 UH0. -142.040750716733 2382 UH1. 0.225219368963 2383 Una. -44.921784127610 2384 Unl. 6.174607845522 2385 Uxc0. -8.000548004549 2386 Uxc1. -8.000548004549 2387 Ucore. 98.243469968026 2388 Uhub. 0.000000000000 2389 Ucs. 0.000000000000 2390 Uzs. 0.000000000000 2391 Uzo. 0.000000000000 2392 Uef. 0.000000000000 2393 UvdW 0.000000000000 2394 Utot. -57.199122753477 2395 2396 Note: 2397 2398 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2399 2400 Uene: band energy 2401 Ukin: kinetic energy 2402 UH0: electric part of screened Coulomb energy 2403 UH1: difference electron-electron Coulomb energy 2404 Una: neutral atom potential energy 2405 Unl: non-local potential energy 2406 Uxc0: exchange-correlation energy for alpha spin 2407 Uxc1: exchange-correlation energy for beta spin 2408 Ucore: core-core Coulomb energy 2409 Uhub: LDA+U energy 2410 Ucs: constraint energy for spin orientation 2411 Uzs: Zeeman term for spin magnetic moment 2412 Uzo: Zeeman term for orbital magnetic moment 2413 Uef: electric energy by electric field 2414 UvdW: semi-empirical vdW energy 2415 2416 (see also PRB 72, 045121(2005) for the energy contributions) 2417 2418 2419 2420 Chemical potential (Hartree) -0.117187500000 2421 2422*********************************************************** 2423*********************************************************** 2424 SCF history at MD=34 2425*********************************************************** 2426*********************************************************** 2427 2428 SCF= 1 NormRD= 1.000000000000 Uele= -15.475454857594 2429 SCF= 2 NormRD= 0.000271908062 Uele= -15.475484754105 2430 SCF= 3 NormRD= 0.000087799979 Uele= -15.475460211194 2431 SCF= 4 NormRD= 0.000047337989 Uele= -15.475445057904 2432 SCF= 5 NormRD= 0.000049551025 Uele= -15.475431566598 2433 SCF= 6 NormRD= 0.000024103803 Uele= -15.475448131533 2434 SCF= 7 NormRD= 0.000002163854 Uele= -15.475440491101 2435 SCF= 8 NormRD= 0.000000798344 Uele= -15.475435969140 2436 SCF= 9 NormRD= 0.000000196365 Uele= -15.475437301003 2437 SCF= 10 NormRD= 0.000000045206 Uele= -15.475437356563 2438 SCF= 11 NormRD= 0.000000013795 Uele= -15.475437365464 2439 SCF= 12 NormRD= 0.000000001607 Uele= -15.475437346477 2440 SCF= 13 NormRD= 0.000000000217 Uele= -15.475437348628 2441 SCF= 14 NormRD= 0.000000000049 Uele= -15.475437348283 2442 2443******************************************************* 2444 Total energy (Hartree) at MD =34 2445******************************************************* 2446 2447 Uele. -15.475437348283 2448 2449 Ukin. 41.120045391523 2450 UH0. -142.043908936403 2451 UH1. 0.225249551678 2452 Una. -44.920758127483 2453 Unl. 6.174856240264 2454 Uxc0. -8.000486680270 2455 Uxc1. -8.000486680270 2456 Ucore. 98.246331428630 2457 Uhub. 0.000000000000 2458 Ucs. 0.000000000000 2459 Uzs. 0.000000000000 2460 Uzo. 0.000000000000 2461 Uef. 0.000000000000 2462 UvdW 0.000000000000 2463 Utot. -57.199157812332 2464 2465 Note: 2466 2467 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2468 2469 Uene: band energy 2470 Ukin: kinetic energy 2471 UH0: electric part of screened Coulomb energy 2472 UH1: difference electron-electron Coulomb energy 2473 Una: neutral atom potential energy 2474 Unl: non-local potential energy 2475 Uxc0: exchange-correlation energy for alpha spin 2476 Uxc1: exchange-correlation energy for beta spin 2477 Ucore: core-core Coulomb energy 2478 Uhub: LDA+U energy 2479 Ucs: constraint energy for spin orientation 2480 Uzs: Zeeman term for spin magnetic moment 2481 Uzo: Zeeman term for orbital magnetic moment 2482 Uef: electric energy by electric field 2483 UvdW: semi-empirical vdW energy 2484 2485 (see also PRB 72, 045121(2005) for the energy contributions) 2486 2487 2488 2489 Chemical potential (Hartree) -0.117187500000 2490 2491*********************************************************** 2492*********************************************************** 2493 SCF history at MD=35 2494*********************************************************** 2495*********************************************************** 2496 2497 SCF= 1 NormRD= 1.000000000000 Uele= -15.475579796016 2498 SCF= 2 NormRD= 0.000245061562 Uele= -15.475715782777 2499 SCF= 3 NormRD= 0.000077911530 Uele= -15.475672396139 2500 SCF= 4 NormRD= 0.000043830809 Uele= -15.475648285619 2501 SCF= 5 NormRD= 0.000048092566 Uele= -15.475621822945 2502 SCF= 6 NormRD= 0.000022944224 Uele= -15.475641205587 2503 SCF= 7 NormRD= 0.000002235429 Uele= -15.475629465133 2504 SCF= 8 NormRD= 0.000000894323 Uele= -15.475625947305 2505 SCF= 9 NormRD= 0.000000180624 Uele= -15.475627073631 2506 SCF= 10 NormRD= 0.000000047216 Uele= -15.475627202841 2507 SCF= 11 NormRD= 0.000000013207 Uele= -15.475627198138 2508 SCF= 12 NormRD= 0.000000001479 Uele= -15.475627181535 2509 SCF= 13 NormRD= 0.000000000240 Uele= -15.475627184263 2510 SCF= 14 NormRD= 0.000000000044 Uele= -15.475627183968 2511 2512******************************************************* 2513 Total energy (Hartree) at MD =35 2514******************************************************* 2515 2516 Uele. -15.475627183968 2517 2518 Ukin. 41.120303244066 2519 UH0. -142.050383262984 2520 UH1. 0.225245773222 2521 Una. -44.920932118898 2522 Unl. 6.174681266774 2523 Uxc0. -8.000505505093 2524 Uxc1. -8.000505505093 2525 Ucore. 98.252916841918 2526 Uhub. 0.000000000000 2527 Ucs. 0.000000000000 2528 Uzs. 0.000000000000 2529 Uzo. 0.000000000000 2530 Uef. 0.000000000000 2531 UvdW 0.000000000000 2532 Utot. -57.199179266089 2533 2534 Note: 2535 2536 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2537 2538 Uene: band energy 2539 Ukin: kinetic energy 2540 UH0: electric part of screened Coulomb energy 2541 UH1: difference electron-electron Coulomb energy 2542 Una: neutral atom potential energy 2543 Unl: non-local potential energy 2544 Uxc0: exchange-correlation energy for alpha spin 2545 Uxc1: exchange-correlation energy for beta spin 2546 Ucore: core-core Coulomb energy 2547 Uhub: LDA+U energy 2548 Ucs: constraint energy for spin orientation 2549 Uzs: Zeeman term for spin magnetic moment 2550 Uzo: Zeeman term for orbital magnetic moment 2551 Uef: electric energy by electric field 2552 UvdW: semi-empirical vdW energy 2553 2554 (see also PRB 72, 045121(2005) for the energy contributions) 2555 2556 2557 2558 Chemical potential (Hartree) -0.117187500000 2559 2560*********************************************************** 2561*********************************************************** 2562 SCF history at MD=36 2563*********************************************************** 2564*********************************************************** 2565 2566 SCF= 1 NormRD= 1.000000000000 Uele= -15.476133105834 2567 SCF= 2 NormRD= 0.000186127793 Uele= -15.476469850760 2568 SCF= 3 NormRD= 0.000074802727 Uele= -15.476391355382 2569 SCF= 4 NormRD= 0.000043181429 Uele= -15.476353467910 2570 SCF= 5 NormRD= 0.000036372261 Uele= -15.476320210771 2571 SCF= 6 NormRD= 0.000026668435 Uele= -15.476323273266 2572 SCF= 7 NormRD= 0.000002349625 Uele= -15.476310358207 2573 SCF= 8 NormRD= 0.000000704005 Uele= -15.476312820954 2574 SCF= 9 NormRD= 0.000000246341 Uele= -15.476313113348 2575 SCF= 10 NormRD= 0.000000069528 Uele= -15.476312907886 2576 SCF= 11 NormRD= 0.000000013482 Uele= -15.476312894161 2577 SCF= 12 NormRD= 0.000000002328 Uele= -15.476312927129 2578 SCF= 13 NormRD= 0.000000000358 Uele= -15.476312923115 2579 SCF= 14 NormRD= 0.000000000053 Uele= -15.476312923602 2580 2581******************************************************* 2582 Total energy (Hartree) at MD =36 2583******************************************************* 2584 2585 Uele. -15.476312923602 2586 2587 Ukin. 41.121504117743 2588 UH0. -142.077274848920 2589 UH1. 0.225213784178 2590 Una. -44.921655526890 2591 Unl. 6.173902984352 2592 Uxc0. -8.000579630003 2593 Uxc1. -8.000579630003 2594 Ucore. 98.280209389762 2595 Uhub. 0.000000000000 2596 Ucs. 0.000000000000 2597 Uzs. 0.000000000000 2598 Uzo. 0.000000000000 2599 Uef. 0.000000000000 2600 UvdW 0.000000000000 2601 Utot. -57.199259359780 2602 2603 Note: 2604 2605 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2606 2607 Uene: band energy 2608 Ukin: kinetic energy 2609 UH0: electric part of screened Coulomb energy 2610 UH1: difference electron-electron Coulomb energy 2611 Una: neutral atom potential energy 2612 Unl: non-local potential energy 2613 Uxc0: exchange-correlation energy for alpha spin 2614 Uxc1: exchange-correlation energy for beta spin 2615 Ucore: core-core Coulomb energy 2616 Uhub: LDA+U energy 2617 Ucs: constraint energy for spin orientation 2618 Uzs: Zeeman term for spin magnetic moment 2619 Uzo: Zeeman term for orbital magnetic moment 2620 Uef: electric energy by electric field 2621 UvdW: semi-empirical vdW energy 2622 2623 (see also PRB 72, 045121(2005) for the energy contributions) 2624 2625 2626 2627 Chemical potential (Hartree) -0.117187500000 2628 2629*********************************************************** 2630*********************************************************** 2631 SCF history at MD=37 2632*********************************************************** 2633*********************************************************** 2634 2635 SCF= 1 NormRD= 1.000000000000 Uele= -15.476886283581 2636 SCF= 2 NormRD= 0.000112253845 Uele= -15.476992622890 2637 SCF= 3 NormRD= 0.000055649929 Uele= -15.476962658955 2638 SCF= 4 NormRD= 0.000034962945 Uele= -15.476947312450 2639 SCF= 5 NormRD= 0.000029201086 Uele= -15.476942787837 2640 SCF= 6 NormRD= 0.000014695650 Uele= -15.476940982154 2641 SCF= 7 NormRD= 0.000002425111 Uele= -15.476933572029 2642 SCF= 8 NormRD= 0.000000676198 Uele= -15.476933123382 2643 SCF= 9 NormRD= 0.000000155630 Uele= -15.476933749272 2644 SCF= 10 NormRD= 0.000000060396 Uele= -15.476933625934 2645 SCF= 11 NormRD= 0.000000006996 Uele= -15.476933672452 2646 SCF= 12 NormRD= 0.000000001570 Uele= -15.476933660416 2647 SCF= 13 NormRD= 0.000000000274 Uele= -15.476933664686 2648 SCF= 14 NormRD= 0.000000000043 Uele= -15.476933664046 2649 2650******************************************************* 2651 Total energy (Hartree) at MD =37 2652******************************************************* 2653 2654 Uele. -15.476933664046 2655 2656 Ukin. 41.122776243340 2657 UH0. -142.102683255043 2658 UH1. 0.225165942622 2659 Una. -44.922394638550 2660 Unl. 6.173140460682 2661 Uxc0. -8.000646674987 2662 Uxc1. -8.000646674987 2663 Ucore. 98.305964644848 2664 Uhub. 0.000000000000 2665 Ucs. 0.000000000000 2666 Uzs. 0.000000000000 2667 Uzo. 0.000000000000 2668 Uef. 0.000000000000 2669 UvdW 0.000000000000 2670 Utot. -57.199323952074 2671 2672 Note: 2673 2674 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2675 2676 Uene: band energy 2677 Ukin: kinetic energy 2678 UH0: electric part of screened Coulomb energy 2679 UH1: difference electron-electron Coulomb energy 2680 Una: neutral atom potential energy 2681 Unl: non-local potential energy 2682 Uxc0: exchange-correlation energy for alpha spin 2683 Uxc1: exchange-correlation energy for beta spin 2684 Ucore: core-core Coulomb energy 2685 Uhub: LDA+U energy 2686 Ucs: constraint energy for spin orientation 2687 Uzs: Zeeman term for spin magnetic moment 2688 Uzo: Zeeman term for orbital magnetic moment 2689 Uef: electric energy by electric field 2690 UvdW: semi-empirical vdW energy 2691 2692 (see also PRB 72, 045121(2005) for the energy contributions) 2693 2694 2695 2696 Chemical potential (Hartree) -0.117187500000 2697 2698*********************************************************** 2699*********************************************************** 2700 SCF history at MD=38 2701*********************************************************** 2702*********************************************************** 2703 2704 SCF= 1 NormRD= 1.000000000000 Uele= -15.476815478748 2705 SCF= 2 NormRD= 0.000161234097 Uele= -15.477275441556 2706 SCF= 3 NormRD= 0.000077939528 Uele= -15.477175344172 2707 SCF= 4 NormRD= 0.000047689698 Uele= -15.477125005977 2708 SCF= 5 NormRD= 0.000030565306 Uele= -15.477073775624 2709 SCF= 6 NormRD= 0.000027696135 Uele= -15.477074776315 2710 SCF= 7 NormRD= 0.000003244392 Uele= -15.477065035440 2711 SCF= 8 NormRD= 0.000001227804 Uele= -15.477063180072 2712 SCF= 9 NormRD= 0.000000251287 Uele= -15.477063938985 2713 SCF= 10 NormRD= 0.000000069566 Uele= -15.477064065397 2714 SCF= 11 NormRD= 0.000000012012 Uele= -15.477064101368 2715 SCF= 12 NormRD= 0.000000002696 Uele= -15.477064087707 2716 SCF= 13 NormRD= 0.000000000312 Uele= -15.477064094346 2717 SCF= 14 NormRD= 0.000000000071 Uele= -15.477064093675 2718 2719******************************************************* 2720 Total energy (Hartree) at MD =38 2721******************************************************* 2722 2723 Uele. -15.477064093675 2724 2725 Ukin. 41.122746103577 2726 UH0. -142.108302409640 2727 UH1. 0.225162727940 2728 Una. -44.922199279889 2729 Unl. 6.173010775405 2730 Uxc0. -8.000638484602 2731 Uxc1. -8.000638484602 2732 Ucore. 98.311516160418 2733 Uhub. 0.000000000000 2734 Ucs. 0.000000000000 2735 Uzs. 0.000000000000 2736 Uzo. 0.000000000000 2737 Uef. 0.000000000000 2738 UvdW 0.000000000000 2739 Utot. -57.199342891393 2740 2741 Note: 2742 2743 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2744 2745 Uene: band energy 2746 Ukin: kinetic energy 2747 UH0: electric part of screened Coulomb energy 2748 UH1: difference electron-electron Coulomb energy 2749 Una: neutral atom potential energy 2750 Unl: non-local potential energy 2751 Uxc0: exchange-correlation energy for alpha spin 2752 Uxc1: exchange-correlation energy for beta spin 2753 Ucore: core-core Coulomb energy 2754 Uhub: LDA+U energy 2755 Ucs: constraint energy for spin orientation 2756 Uzs: Zeeman term for spin magnetic moment 2757 Uzo: Zeeman term for orbital magnetic moment 2758 Uef: electric energy by electric field 2759 UvdW: semi-empirical vdW energy 2760 2761 (see also PRB 72, 045121(2005) for the energy contributions) 2762 2763 2764 2765 Chemical potential (Hartree) -0.117187500000 2766 2767*********************************************************** 2768*********************************************************** 2769 SCF history at MD=39 2770*********************************************************** 2771*********************************************************** 2772 2773 SCF= 1 NormRD= 1.000000000000 Uele= -15.477548535958 2774 SCF= 2 NormRD= 0.000229927668 Uele= -15.477581701527 2775 SCF= 3 NormRD= 0.000076283096 Uele= -15.477578954869 2776 SCF= 4 NormRD= 0.000046762552 Uele= -15.477575928392 2777 SCF= 5 NormRD= 0.000059889906 Uele= -15.477581510836 2778 SCF= 6 NormRD= 0.000018570225 Uele= -15.477584146741 2779 SCF= 7 NormRD= 0.000003424827 Uele= -15.477574368106 2780 SCF= 8 NormRD= 0.000000787680 Uele= -15.477575851766 2781 SCF= 9 NormRD= 0.000000210947 Uele= -15.477577006279 2782 SCF= 10 NormRD= 0.000000076507 Uele= -15.477576531210 2783 SCF= 11 NormRD= 0.000000012048 Uele= -15.477576569407 2784 SCF= 12 NormRD= 0.000000002302 Uele= -15.477576594664 2785 SCF= 13 NormRD= 0.000000000377 Uele= -15.477576592294 2786 SCF= 14 NormRD= 0.000000000053 Uele= -15.477576592772 2787 2788******************************************************* 2789 Total energy (Hartree) at MD =39 2790******************************************************* 2791 2792 Uele. -15.477576592772 2793 2794 Ukin. 41.122662102891 2795 UH0. -142.126345446252 2796 UH1. 0.225154656575 2797 Una. -44.921676606529 2798 Unl. 6.172645550819 2799 Uxc0. -8.000617992523 2800 Uxc1. -8.000617992523 2801 Ucore. 98.329394720249 2802 Uhub. 0.000000000000 2803 Ucs. 0.000000000000 2804 Uzs. 0.000000000000 2805 Uzo. 0.000000000000 2806 Uef. 0.000000000000 2807 UvdW 0.000000000000 2808 Utot. -57.199401007293 2809 2810 Note: 2811 2812 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2813 2814 Uene: band energy 2815 Ukin: kinetic energy 2816 UH0: electric part of screened Coulomb energy 2817 UH1: difference electron-electron Coulomb energy 2818 Una: neutral atom potential energy 2819 Unl: non-local potential energy 2820 Uxc0: exchange-correlation energy for alpha spin 2821 Uxc1: exchange-correlation energy for beta spin 2822 Ucore: core-core Coulomb energy 2823 Uhub: LDA+U energy 2824 Ucs: constraint energy for spin orientation 2825 Uzs: Zeeman term for spin magnetic moment 2826 Uzo: Zeeman term for orbital magnetic moment 2827 Uef: electric energy by electric field 2828 UvdW: semi-empirical vdW energy 2829 2830 (see also PRB 72, 045121(2005) for the energy contributions) 2831 2832 2833 2834 Chemical potential (Hartree) -0.117187500000 2835 2836*********************************************************** 2837*********************************************************** 2838 SCF history at MD=40 2839*********************************************************** 2840*********************************************************** 2841 2842 SCF= 1 NormRD= 1.000000000000 Uele= -15.477761981338 2843 SCF= 2 NormRD= 0.000193814413 Uele= -15.477786571638 2844 SCF= 3 NormRD= 0.000044474830 Uele= -15.477796717200 2845 SCF= 4 NormRD= 0.000024878316 Uele= -15.477796145145 2846 SCF= 5 NormRD= 0.000033137465 Uele= -15.477783675595 2847 SCF= 6 NormRD= 0.000008466431 Uele= -15.477787708909 2848 SCF= 7 NormRD= 0.000001701877 Uele= -15.477789695209 2849 SCF= 8 NormRD= 0.000000460069 Uele= -15.477788837374 2850 SCF= 9 NormRD= 0.000000087330 Uele= -15.477788943115 2851 SCF= 10 NormRD= 0.000000039639 Uele= -15.477789019056 2852 SCF= 11 NormRD= 0.000000005507 Uele= -15.477788964695 2853 SCF= 12 NormRD= 0.000000000697 Uele= -15.477788973326 2854 SCF= 13 NormRD= 0.000000000133 Uele= -15.477788972234 2855 SCF= 14 NormRD= 0.000000000026 Uele= -15.477788972575 2856 2857******************************************************* 2858 Total energy (Hartree) at MD =40 2859******************************************************* 2860 2861 Uele. -15.477788972575 2862 2863 Ukin. 41.122659639186 2864 UH0. -142.132485628708 2865 UH1. 0.225150604412 2866 Una. -44.921557426509 2867 Unl. 6.172531416812 2868 Uxc0. -8.000612570404 2869 Uxc1. -8.000612570404 2870 Ucore. 98.335506856176 2871 Uhub. 0.000000000000 2872 Ucs. 0.000000000000 2873 Uzs. 0.000000000000 2874 Uzo. 0.000000000000 2875 Uef. 0.000000000000 2876 UvdW 0.000000000000 2877 Utot. -57.199419679438 2878 2879 Note: 2880 2881 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2882 2883 Uene: band energy 2884 Ukin: kinetic energy 2885 UH0: electric part of screened Coulomb energy 2886 UH1: difference electron-electron Coulomb energy 2887 Una: neutral atom potential energy 2888 Unl: non-local potential energy 2889 Uxc0: exchange-correlation energy for alpha spin 2890 Uxc1: exchange-correlation energy for beta spin 2891 Ucore: core-core Coulomb energy 2892 Uhub: LDA+U energy 2893 Ucs: constraint energy for spin orientation 2894 Uzs: Zeeman term for spin magnetic moment 2895 Uzo: Zeeman term for orbital magnetic moment 2896 Uef: electric energy by electric field 2897 UvdW: semi-empirical vdW energy 2898 2899 (see also PRB 72, 045121(2005) for the energy contributions) 2900 2901 2902 2903 Chemical potential (Hartree) -0.117187500000 2904 2905*********************************************************** 2906*********************************************************** 2907 SCF history at MD=41 2908*********************************************************** 2909*********************************************************** 2910 2911 SCF= 1 NormRD= 1.000000000000 Uele= -15.477849755898 2912 SCF= 2 NormRD= 0.000074380941 Uele= -15.477939357089 2913 SCF= 3 NormRD= 0.000043333546 Uele= -15.477905547467 2914 SCF= 4 NormRD= 0.000029324793 Uele= -15.477890848773 2915 SCF= 5 NormRD= 0.000023085422 Uele= -15.477901418029 2916 SCF= 6 NormRD= 0.000010895422 Uele= -15.477885384133 2917 SCF= 7 NormRD= 0.000001468590 Uele= -15.477881043648 2918 SCF= 8 NormRD= 0.000000454260 Uele= -15.477879853717 2919 SCF= 9 NormRD= 0.000000139024 Uele= -15.477880433397 2920 SCF= 10 NormRD= 0.000000023796 Uele= -15.477880490932 2921 SCF= 11 NormRD= 0.000000003961 Uele= -15.477880450915 2922 SCF= 12 NormRD= 0.000000001567 Uele= -15.477880456112 2923 SCF= 13 NormRD= 0.000000000193 Uele= -15.477880455847 2924 2925******************************************************* 2926 Total energy (Hartree) at MD =41 2927******************************************************* 2928 2929 Uele. -15.477880455847 2930 2931 Ukin. 41.122659318921 2932 UH0. -142.133346278454 2933 UH1. 0.225151902989 2934 Una. -44.921600097021 2935 Unl. 6.172541731982 2936 Uxc0. -8.000615190547 2937 Uxc1. -8.000615190547 2938 Ucore. 98.336400824577 2939 Uhub. 0.000000000000 2940 Ucs. 0.000000000000 2941 Uzs. 0.000000000000 2942 Uzo. 0.000000000000 2943 Uef. 0.000000000000 2944 UvdW 0.000000000000 2945 Utot. -57.199422978099 2946 2947 Note: 2948 2949 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2950 2951 Uene: band energy 2952 Ukin: kinetic energy 2953 UH0: electric part of screened Coulomb energy 2954 UH1: difference electron-electron Coulomb energy 2955 Una: neutral atom potential energy 2956 Unl: non-local potential energy 2957 Uxc0: exchange-correlation energy for alpha spin 2958 Uxc1: exchange-correlation energy for beta spin 2959 Ucore: core-core Coulomb energy 2960 Uhub: LDA+U energy 2961 Ucs: constraint energy for spin orientation 2962 Uzs: Zeeman term for spin magnetic moment 2963 Uzo: Zeeman term for orbital magnetic moment 2964 Uef: electric energy by electric field 2965 UvdW: semi-empirical vdW energy 2966 2967 (see also PRB 72, 045121(2005) for the energy contributions) 2968 2969 2970 2971 Chemical potential (Hartree) -0.117187500000 2972 2973*********************************************************** 2974*********************************************************** 2975 SCF history at MD=42 2976*********************************************************** 2977*********************************************************** 2978 2979 SCF= 1 NormRD= 1.000000000000 Uele= -15.477745371517 2980 SCF= 2 NormRD= 0.001110769282 Uele= -15.479273220403 2981 SCF= 3 NormRD= 0.000641850823 Uele= -15.478747319465 2982 SCF= 4 NormRD= 0.000418303672 Uele= -15.478517726861 2983 SCF= 5 NormRD= 0.000255136780 Uele= -15.478597585179 2984 SCF= 6 NormRD= 0.000083749132 Uele= -15.478367922978 2985 SCF= 7 NormRD= 0.000033956518 Uele= -15.478351577423 2986 SCF= 8 NormRD= 0.000008224478 Uele= -15.478343669317 2987 SCF= 9 NormRD= 0.000001855600 Uele= -15.478348830969 2988 SCF= 10 NormRD= 0.000000322717 Uele= -15.478349006158 2989 SCF= 11 NormRD= 0.000000088697 Uele= -15.478348869148 2990 SCF= 12 NormRD= 0.000000018180 Uele= -15.478348829842 2991 SCF= 13 NormRD= 0.000000003432 Uele= -15.478348869119 2992 SCF= 14 NormRD= 0.000000000523 Uele= -15.478348859676 2993 SCF= 15 NormRD= 0.000000000062 Uele= -15.478348860443 2994 2995******************************************************* 2996 Total energy (Hartree) at MD =42 2997******************************************************* 2998 2999 Uele. -15.478348860443 3000 3001 Ukin. 41.122433731204 3002 UH0. -142.129086161248 3003 UH1. 0.225175716255 3004 Una. -44.921967865545 3005 Unl. 6.172909814614 3006 Uxc0. -8.000630699901 3007 Uxc1. -8.000630699901 3008 Ucore. 98.332376397930 3009 Uhub. 0.000000000000 3010 Ucs. 0.000000000000 3011 Uzs. 0.000000000000 3012 Uzo. 0.000000000000 3013 Uef. 0.000000000000 3014 UvdW 0.000000000000 3015 Utot. -57.199419766592 3016 3017 Note: 3018 3019 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3020 3021 Uene: band energy 3022 Ukin: kinetic energy 3023 UH0: electric part of screened Coulomb energy 3024 UH1: difference electron-electron Coulomb energy 3025 Una: neutral atom potential energy 3026 Unl: non-local potential energy 3027 Uxc0: exchange-correlation energy for alpha spin 3028 Uxc1: exchange-correlation energy for beta spin 3029 Ucore: core-core Coulomb energy 3030 Uhub: LDA+U energy 3031 Ucs: constraint energy for spin orientation 3032 Uzs: Zeeman term for spin magnetic moment 3033 Uzo: Zeeman term for orbital magnetic moment 3034 Uef: electric energy by electric field 3035 UvdW: semi-empirical vdW energy 3036 3037 (see also PRB 72, 045121(2005) for the energy contributions) 3038 3039 3040 3041 Chemical potential (Hartree) -0.117187500000 3042 3043*********************************************************** 3044*********************************************************** 3045 SCF history at MD=43 3046*********************************************************** 3047*********************************************************** 3048 3049 SCF= 1 NormRD= 1.000000000000 Uele= -15.479799429630 3050 SCF= 2 NormRD= 0.003957497555 Uele= -15.477481261945 3051 SCF= 3 NormRD= 0.002281495705 Uele= -15.478288429534 3052 SCF= 4 NormRD= 0.001480600203 Uele= -15.478598141105 3053 SCF= 5 NormRD= 0.000973742974 Uele= -15.478013503242 3054 SCF= 6 NormRD= 0.000476889565 Uele= -15.478711479030 3055 SCF= 7 NormRD= 0.000116494028 Uele= -15.478802734287 3056 SCF= 8 NormRD= 0.000021367778 Uele= -15.478682600411 3057 SCF= 9 NormRD= 0.000005794667 Uele= -15.478706331768 3058 SCF= 10 NormRD= 0.000002061003 Uele= -15.478708971433 3059 SCF= 11 NormRD= 0.000000500929 Uele= -15.478707007007 3060 SCF= 12 NormRD= 0.000000053433 Uele= -15.478706877800 3061 SCF= 13 NormRD= 0.000000012813 Uele= -15.478706955606 3062 SCF= 14 NormRD= 0.000000001811 Uele= -15.478706926613 3063 SCF= 15 NormRD= 0.000000000230 Uele= -15.478706930682 3064 SCF= 16 NormRD= 0.000000000114 Uele= -15.478706930190 3065 3066******************************************************* 3067 Total energy (Hartree) at MD =43 3068******************************************************* 3069 3070 Uele. -15.478706930190 3071 3072 Ukin. 41.122473733430 3073 UH0. -142.147462694430 3074 UH1. 0.225153579558 3075 Una. -44.921422849665 3076 Unl. 6.172442961996 3077 Uxc0. -8.000602855120 3078 Uxc1. -8.000602855120 3079 Ucore. 98.350549173312 3080 Uhub. 0.000000000000 3081 Ucs. 0.000000000000 3082 Uzs. 0.000000000000 3083 Uzo. 0.000000000000 3084 Uef. 0.000000000000 3085 UvdW 0.000000000000 3086 Utot. -57.199471806039 3087 3088 Note: 3089 3090 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3091 3092 Uene: band energy 3093 Ukin: kinetic energy 3094 UH0: electric part of screened Coulomb energy 3095 UH1: difference electron-electron Coulomb energy 3096 Una: neutral atom potential energy 3097 Unl: non-local potential energy 3098 Uxc0: exchange-correlation energy for alpha spin 3099 Uxc1: exchange-correlation energy for beta spin 3100 Ucore: core-core Coulomb energy 3101 Uhub: LDA+U energy 3102 Ucs: constraint energy for spin orientation 3103 Uzs: Zeeman term for spin magnetic moment 3104 Uzo: Zeeman term for orbital magnetic moment 3105 Uef: electric energy by electric field 3106 UvdW: semi-empirical vdW energy 3107 3108 (see also PRB 72, 045121(2005) for the energy contributions) 3109 3110 3111 3112 Chemical potential (Hartree) -0.117187500000 3113 3114*********************************************************** 3115*********************************************************** 3116 SCF history at MD=44 3117*********************************************************** 3118*********************************************************** 3119 3120 SCF= 1 NormRD= 1.000000000000 Uele= -15.478543008324 3121 SCF= 2 NormRD= 0.000093622639 Uele= -15.478631694924 3122 SCF= 3 NormRD= 0.000038881264 Uele= -15.478612208144 3123 SCF= 4 NormRD= 0.000024519928 Uele= -15.478604206066 3124 SCF= 5 NormRD= 0.000028080529 Uele= -15.478599606847 3125 SCF= 6 NormRD= 0.000008946156 Uele= -15.478595710886 3126 SCF= 7 NormRD= 0.000001074418 Uele= -15.478592934444 3127 SCF= 8 NormRD= 0.000000359654 Uele= -15.478593607727 3128 SCF= 9 NormRD= 0.000000083460 Uele= -15.478593763110 3129 SCF= 10 NormRD= 0.000000019492 Uele= -15.478593571076 3130 SCF= 11 NormRD= 0.000000002071 Uele= -15.478593619604 3131 SCF= 12 NormRD= 0.000000000322 Uele= -15.478593617341 3132 SCF= 13 NormRD= 0.000000000104 Uele= -15.478593617175 3133 3134******************************************************* 3135 Total energy (Hartree) at MD =44 3136******************************************************* 3137 3138 Uele. -15.478593617175 3139 3140 Ukin. 41.122318801663 3141 UH0. -142.139798538974 3142 UH1. 0.225162665162 3143 Una. -44.921482611974 3144 Unl. 6.172661973555 3145 Uxc0. -8.000603024296 3146 Uxc1. -8.000603024296 3147 Ucore. 98.342891095334 3148 Uhub. 0.000000000000 3149 Ucs. 0.000000000000 3150 Uzs. 0.000000000000 3151 Uzo. 0.000000000000 3152 Uef. 0.000000000000 3153 UvdW 0.000000000000 3154 Utot. -57.199452663826 3155 3156 Note: 3157 3158 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3159 3160 Uene: band energy 3161 Ukin: kinetic energy 3162 UH0: electric part of screened Coulomb energy 3163 UH1: difference electron-electron Coulomb energy 3164 Una: neutral atom potential energy 3165 Unl: non-local potential energy 3166 Uxc0: exchange-correlation energy for alpha spin 3167 Uxc1: exchange-correlation energy for beta spin 3168 Ucore: core-core Coulomb energy 3169 Uhub: LDA+U energy 3170 Ucs: constraint energy for spin orientation 3171 Uzs: Zeeman term for spin magnetic moment 3172 Uzo: Zeeman term for orbital magnetic moment 3173 Uef: electric energy by electric field 3174 UvdW: semi-empirical vdW energy 3175 3176 (see also PRB 72, 045121(2005) for the energy contributions) 3177 3178 3179 3180 Chemical potential (Hartree) -0.117187500000 3181 3182*********************************************************** 3183*********************************************************** 3184 SCF history at MD=45 3185*********************************************************** 3186*********************************************************** 3187 3188 SCF= 1 NormRD= 1.000000000000 Uele= -15.477899486862 3189 SCF= 2 NormRD= 0.003055997361 Uele= -15.480923791528 3190 SCF= 3 NormRD= 0.001774135752 Uele= -15.480134827616 3191 SCF= 4 NormRD= 0.001232066380 Uele= -15.479734524845 3192 SCF= 5 NormRD= 0.001133044013 Uele= -15.479621802376 3193 SCF= 6 NormRD= 0.000248254503 Uele= -15.479411164636 3194 SCF= 7 NormRD= 0.000047595794 Uele= -15.479187736051 3195 SCF= 8 NormRD= 0.000007583243 Uele= -15.479221016755 3196 SCF= 9 NormRD= 0.000003929549 Uele= -15.479225082788 3197 SCF= 10 NormRD= 0.000000945606 Uele= -15.479227083070 3198 SCF= 11 NormRD= 0.000000198469 Uele= -15.479225692363 3199 SCF= 12 NormRD= 0.000000084603 Uele= -15.479225649521 3200 SCF= 13 NormRD= 0.000000013621 Uele= -15.479225784873 3201 SCF= 14 NormRD= 0.000000001560 Uele= -15.479225760260 3202 SCF= 15 NormRD= 0.000000000226 Uele= -15.479225761450 3203 SCF= 16 NormRD= 0.000000000103 Uele= -15.479225761418 3204 3205******************************************************* 3206 Total energy (Hartree) at MD =45 3207******************************************************* 3208 3209 Uele. -15.479225761418 3210 3211 Ukin. 41.120354784130 3212 UH0. -142.145362012259 3213 UH1. 0.225147488426 3214 Una. -44.918974916538 3215 Unl. 6.172891160307 3216 Uxc0. -8.000425327732 3217 Uxc1. -8.000425327732 3218 Ucore. 98.347297428003 3219 Uhub. 0.000000000000 3220 Ucs. 0.000000000000 3221 Uzs. 0.000000000000 3222 Uzo. 0.000000000000 3223 Uef. 0.000000000000 3224 UvdW 0.000000000000 3225 Utot. -57.199496723396 3226 3227 Note: 3228 3229 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3230 3231 Uene: band energy 3232 Ukin: kinetic energy 3233 UH0: electric part of screened Coulomb energy 3234 UH1: difference electron-electron Coulomb energy 3235 Una: neutral atom potential energy 3236 Unl: non-local potential energy 3237 Uxc0: exchange-correlation energy for alpha spin 3238 Uxc1: exchange-correlation energy for beta spin 3239 Ucore: core-core Coulomb energy 3240 Uhub: LDA+U energy 3241 Ucs: constraint energy for spin orientation 3242 Uzs: Zeeman term for spin magnetic moment 3243 Uzo: Zeeman term for orbital magnetic moment 3244 Uef: electric energy by electric field 3245 UvdW: semi-empirical vdW energy 3246 3247 (see also PRB 72, 045121(2005) for the energy contributions) 3248 3249 3250 3251 Chemical potential (Hartree) -0.117187500000 3252 3253*********************************************************** 3254*********************************************************** 3255 SCF history at MD=46 3256*********************************************************** 3257*********************************************************** 3258 3259 SCF= 1 NormRD= 1.000000000000 Uele= -15.477815948131 3260 SCF= 2 NormRD= 0.000215359433 Uele= -15.478309957699 3261 SCF= 3 NormRD= 0.000064738355 Uele= -15.478208914435 3262 SCF= 4 NormRD= 0.000032071808 Uele= -15.478153435431 3263 SCF= 5 NormRD= 0.000034164861 Uele= -15.478052585095 3264 SCF= 6 NormRD= 0.000014898793 Uele= -15.478081563769 3265 SCF= 7 NormRD= 0.000002773079 Uele= -15.478082745398 3266 SCF= 8 NormRD= 0.000000972457 Uele= -15.478079364836 3267 SCF= 9 NormRD= 0.000000141307 Uele= -15.478079622166 3268 SCF= 10 NormRD= 0.000000033564 Uele= -15.478079703358 3269 SCF= 11 NormRD= 0.000000012381 Uele= -15.478079754195 3270 SCF= 12 NormRD= 0.000000001508 Uele= -15.478079737387 3271 SCF= 13 NormRD= 0.000000000177 Uele= -15.478079739806 3272 SCF= 14 NormRD= 0.000000000054 Uele= -15.478079739832 3273 3274******************************************************* 3275 Total energy (Hartree) at MD =46 3276******************************************************* 3277 3278 Uele. -15.478079739832 3279 3280 Ukin. 41.121563951585 3281 UH0. -142.114522034217 3282 UH1. 0.225186090352 3283 Una. -44.921250375856 3284 Unl. 6.173364362431 3285 Uxc0. -8.000570052613 3286 Uxc1. -8.000570052613 3287 Ucore. 98.317412077243 3288 Uhub. 0.000000000000 3289 Ucs. 0.000000000000 3290 Uzs. 0.000000000000 3291 Uzo. 0.000000000000 3292 Uef. 0.000000000000 3293 UvdW 0.000000000000 3294 Utot. -57.199386033687 3295 3296 Note: 3297 3298 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3299 3300 Uene: band energy 3301 Ukin: kinetic energy 3302 UH0: electric part of screened Coulomb energy 3303 UH1: difference electron-electron Coulomb energy 3304 Una: neutral atom potential energy 3305 Unl: non-local potential energy 3306 Uxc0: exchange-correlation energy for alpha spin 3307 Uxc1: exchange-correlation energy for beta spin 3308 Ucore: core-core Coulomb energy 3309 Uhub: LDA+U energy 3310 Ucs: constraint energy for spin orientation 3311 Uzs: Zeeman term for spin magnetic moment 3312 Uzo: Zeeman term for orbital magnetic moment 3313 Uef: electric energy by electric field 3314 UvdW: semi-empirical vdW energy 3315 3316 (see also PRB 72, 045121(2005) for the energy contributions) 3317 3318 3319 3320 Chemical potential (Hartree) -0.117187500000 3321 3322*********************************************************** 3323*********************************************************** 3324 SCF history at MD=47 3325*********************************************************** 3326*********************************************************** 3327 3328 SCF= 1 NormRD= 1.000000000000 Uele= -15.479095436482 3329 SCF= 2 NormRD= 0.000247325096 Uele= -15.479280798256 3330 SCF= 3 NormRD= 0.000041635986 Uele= -15.479261506024 3331 SCF= 4 NormRD= 0.000020729318 Uele= -15.479244500737 3332 SCF= 5 NormRD= 0.000020967611 Uele= -15.479195769323 3333 SCF= 6 NormRD= 0.000007120247 Uele= -15.479222869105 3334 SCF= 7 NormRD= 0.000001563494 Uele= -15.479214068405 3335 SCF= 8 NormRD= 0.000000357858 Uele= -15.479213611565 3336 SCF= 9 NormRD= 0.000000125075 Uele= -15.479213933783 3337 SCF= 10 NormRD= 0.000000025527 Uele= -15.479213954273 3338 SCF= 11 NormRD= 0.000000006603 Uele= -15.479213971971 3339 SCF= 12 NormRD= 0.000000001576 Uele= -15.479213962470 3340 SCF= 13 NormRD= 0.000000000157 Uele= -15.479213965848 3341 SCF= 14 NormRD= 0.000000000035 Uele= -15.479213965695 3342 3343******************************************************* 3344 Total energy (Hartree) at MD =47 3345******************************************************* 3346 3347 Uele. -15.479213965695 3348 3349 Ukin. 41.121493315169 3350 UH0. -142.155489888812 3351 UH1. 0.225140725135 3352 Una. -44.920070882756 3353 Unl. 6.172455348313 3354 Uxc0. -8.000508392008 3355 Uxc1. -8.000508392008 3356 Ucore. 98.357978858469 3357 Uhub. 0.000000000000 3358 Ucs. 0.000000000000 3359 Uzs. 0.000000000000 3360 Uzo. 0.000000000000 3361 Uef. 0.000000000000 3362 UvdW 0.000000000000 3363 Utot. -57.199509308500 3364 3365 Note: 3366 3367 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3368 3369 Uene: band energy 3370 Ukin: kinetic energy 3371 UH0: electric part of screened Coulomb energy 3372 UH1: difference electron-electron Coulomb energy 3373 Una: neutral atom potential energy 3374 Unl: non-local potential energy 3375 Uxc0: exchange-correlation energy for alpha spin 3376 Uxc1: exchange-correlation energy for beta spin 3377 Ucore: core-core Coulomb energy 3378 Uhub: LDA+U energy 3379 Ucs: constraint energy for spin orientation 3380 Uzs: Zeeman term for spin magnetic moment 3381 Uzo: Zeeman term for orbital magnetic moment 3382 Uef: electric energy by electric field 3383 UvdW: semi-empirical vdW energy 3384 3385 (see also PRB 72, 045121(2005) for the energy contributions) 3386 3387 3388 3389 Chemical potential (Hartree) -0.117187500000 3390 3391*********************************************************** 3392*********************************************************** 3393 SCF history at MD=48 3394*********************************************************** 3395*********************************************************** 3396 3397 SCF= 1 NormRD= 1.000000000000 Uele= -15.479336138664 3398 SCF= 2 NormRD= 0.000133364223 Uele= -15.479259683051 3399 SCF= 3 NormRD= 0.000028913119 Uele= -15.479285577221 3400 SCF= 4 NormRD= 0.000015625676 Uele= -15.479295881359 3401 SCF= 5 NormRD= 0.000019801899 Uele= -15.479311542383 3402 SCF= 6 NormRD= 0.000006416792 Uele= -15.479302003048 3403 SCF= 7 NormRD= 0.000000775516 Uele= -15.479305720804 3404 SCF= 8 NormRD= 0.000000218355 Uele= -15.479307156586 3405 SCF= 9 NormRD= 0.000000083749 Uele= -15.479306715389 3406 SCF= 10 NormRD= 0.000000012932 Uele= -15.479306727966 3407 SCF= 11 NormRD= 0.000000003526 Uele= -15.479306745844 3408 SCF= 12 NormRD= 0.000000000969 Uele= -15.479306745729 3409 3410******************************************************* 3411 Total energy (Hartree) at MD =48 3412******************************************************* 3413 3414 Uele. -15.479306745729 3415 3416 Ukin. 41.121533222276 3417 UH0. -142.155903261310 3418 UH1. 0.225140449373 3419 Una. -44.920168177141 3420 Unl. 6.172467215748 3421 Uxc0. -8.000515272895 3422 Uxc1. -8.000515272895 3423 Ucore. 98.358450209326 3424 Uhub. 0.000000000000 3425 Ucs. 0.000000000000 3426 Uzs. 0.000000000000 3427 Uzo. 0.000000000000 3428 Uef. 0.000000000000 3429 UvdW 0.000000000000 3430 Utot. -57.199510887519 3431 3432 Note: 3433 3434 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3435 3436 Uene: band energy 3437 Ukin: kinetic energy 3438 UH0: electric part of screened Coulomb energy 3439 UH1: difference electron-electron Coulomb energy 3440 Una: neutral atom potential energy 3441 Unl: non-local potential energy 3442 Uxc0: exchange-correlation energy for alpha spin 3443 Uxc1: exchange-correlation energy for beta spin 3444 Ucore: core-core Coulomb energy 3445 Uhub: LDA+U energy 3446 Ucs: constraint energy for spin orientation 3447 Uzs: Zeeman term for spin magnetic moment 3448 Uzo: Zeeman term for orbital magnetic moment 3449 Uef: electric energy by electric field 3450 UvdW: semi-empirical vdW energy 3451 3452 (see also PRB 72, 045121(2005) for the energy contributions) 3453 3454 3455 3456 Chemical potential (Hartree) -0.117187500000 3457 3458*********************************************************** 3459*********************************************************** 3460 SCF history at MD=49 3461*********************************************************** 3462*********************************************************** 3463 3464 SCF= 1 NormRD= 1.000000000000 Uele= -15.480145228833 3465 SCF= 2 NormRD= 0.001995319122 Uele= -15.480307288571 3466 SCF= 3 NormRD= 0.001310455859 Uele= -15.480368827803 3467 SCF= 4 NormRD= 0.000890302732 Uele= -15.480350745428 3468 SCF= 5 NormRD= 0.000380797240 Uele= -15.480008103336 3469 SCF= 6 NormRD= 0.000070771878 Uele= -15.480339084606 3470 SCF= 7 NormRD= 0.000021960860 Uele= -15.480209315154 3471 SCF= 8 NormRD= 0.000007268678 Uele= -15.480236883938 3472 SCF= 9 NormRD= 0.000005033952 Uele= -15.480239112351 3473 SCF= 10 NormRD= 0.000001205992 Uele= -15.480238497951 3474 SCF= 11 NormRD= 0.000000368867 Uele= -15.480237726573 3475 SCF= 12 NormRD= 0.000000031555 Uele= -15.480237695555 3476 SCF= 13 NormRD= 0.000000008072 Uele= -15.480237756953 3477 SCF= 14 NormRD= 0.000000001069 Uele= -15.480237739366 3478 SCF= 15 NormRD= 0.000000000135 Uele= -15.480237741076 3479 SCF= 16 NormRD= 0.000000000037 Uele= -15.480237740922 3480 3481******************************************************* 3482 Total energy (Hartree) at MD =49 3483******************************************************* 3484 3485 Uele. -15.480237740922 3486 3487 Ukin. 41.121558232612 3488 UH0. -142.165034285604 3489 UH1. 0.225129211402 3490 Una. -44.920365649767 3491 Unl. 6.172451730184 3492 Uxc0. -8.000533425820 3493 Uxc1. -8.000533425820 3494 Ucore. 98.367782945577 3495 Uhub. 0.000000000000 3496 Ucs. 0.000000000000 3497 Uzs. 0.000000000000 3498 Uzo. 0.000000000000 3499 Uef. 0.000000000000 3500 UvdW 0.000000000000 3501 Utot. -57.199544667236 3502 3503 Note: 3504 3505 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3506 3507 Uene: band energy 3508 Ukin: kinetic energy 3509 UH0: electric part of screened Coulomb energy 3510 UH1: difference electron-electron Coulomb energy 3511 Una: neutral atom potential energy 3512 Unl: non-local potential energy 3513 Uxc0: exchange-correlation energy for alpha spin 3514 Uxc1: exchange-correlation energy for beta spin 3515 Ucore: core-core Coulomb energy 3516 Uhub: LDA+U energy 3517 Ucs: constraint energy for spin orientation 3518 Uzs: Zeeman term for spin magnetic moment 3519 Uzo: Zeeman term for orbital magnetic moment 3520 Uef: electric energy by electric field 3521 UvdW: semi-empirical vdW energy 3522 3523 (see also PRB 72, 045121(2005) for the energy contributions) 3524 3525 3526 3527 Chemical potential (Hartree) -0.117187500000 3528 3529*********************************************************** 3530*********************************************************** 3531 SCF history at MD=50 3532*********************************************************** 3533*********************************************************** 3534 3535 SCF= 1 NormRD= 1.000000000000 Uele= -15.478058679933 3536 SCF= 2 NormRD= 0.006594621809 Uele= -15.478564134283 3537 SCF= 3 NormRD= 0.004206035107 Uele= -15.478048325703 3538 SCF= 4 NormRD= 0.002826325157 Uele= -15.477951243051 3539 SCF= 5 NormRD= 0.001442594019 Uele= -15.479178308227 3540 SCF= 6 NormRD= 0.000522009391 Uele= -15.477972084531 3541 SCF= 7 NormRD= 0.000274954513 Uele= -15.478074103020 3542 SCF= 8 NormRD= 0.000038887066 Uele= -15.478259385416 3543 SCF= 9 NormRD= 0.000008887087 Uele= -15.478199131637 3544 SCF= 10 NormRD= 0.000001974839 Uele= -15.478200676399 3545 SCF= 11 NormRD= 0.000001185594 Uele= -15.478203193245 3546 SCF= 12 NormRD= 0.000000104466 Uele= -15.478202989967 3547 SCF= 13 NormRD= 0.000000027272 Uele= -15.478202814066 3548 SCF= 14 NormRD= 0.000000003185 Uele= -15.478202869798 3549 SCF= 15 NormRD= 0.000000000450 Uele= -15.478202863767 3550 SCF= 16 NormRD= 0.000000000135 Uele= -15.478202864367 3551 3552******************************************************* 3553 Total energy (Hartree) at MD =50 3554******************************************************* 3555 3556 Uele. -15.478202864367 3557 3558 Ukin. 41.121798769719 3559 UH0. -142.134101747022 3560 UH1. 0.225167838111 3561 Una. -44.920881330914 3562 Unl. 6.172807556273 3563 Uxc0. -8.000548813995 3564 Uxc1. -8.000548813995 3565 Ucore. 98.336869303507 3566 Uhub. 0.000000000000 3567 Ucs. 0.000000000000 3568 Uzs. 0.000000000000 3569 Uzo. 0.000000000000 3570 Uef. 0.000000000000 3571 UvdW 0.000000000000 3572 Utot. -57.199437238314 3573 3574 Note: 3575 3576 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3577 3578 Uene: band energy 3579 Ukin: kinetic energy 3580 UH0: electric part of screened Coulomb energy 3581 UH1: difference electron-electron Coulomb energy 3582 Una: neutral atom potential energy 3583 Unl: non-local potential energy 3584 Uxc0: exchange-correlation energy for alpha spin 3585 Uxc1: exchange-correlation energy for beta spin 3586 Ucore: core-core Coulomb energy 3587 Uhub: LDA+U energy 3588 Ucs: constraint energy for spin orientation 3589 Uzs: Zeeman term for spin magnetic moment 3590 Uzo: Zeeman term for orbital magnetic moment 3591 Uef: electric energy by electric field 3592 UvdW: semi-empirical vdW energy 3593 3594 (see also PRB 72, 045121(2005) for the energy contributions) 3595 3596 3597 3598 Chemical potential (Hartree) -0.117187500000 3599 3600*********************************************************** 3601*********************************************************** 3602 SCF history at MD=51 3603*********************************************************** 3604*********************************************************** 3605 3606 SCF= 1 NormRD= 1.000000000000 Uele= -15.480373529181 3607 SCF= 2 NormRD= 0.000446819540 Uele= -15.481359261052 3608 SCF= 3 NormRD= 0.000143376162 Uele= -15.481179565690 3609 SCF= 4 NormRD= 0.000074053575 Uele= -15.481077159951 3610 SCF= 5 NormRD= 0.000074057487 Uele= -15.480879263915 3611 SCF= 6 NormRD= 0.000039623631 Uele= -15.480935770110 3612 SCF= 7 NormRD= 0.000007073906 Uele= -15.480937320545 3613 SCF= 8 NormRD= 0.000001970849 Uele= -15.480927608699 3614 SCF= 9 NormRD= 0.000000305325 Uele= -15.480928283403 3615 SCF= 10 NormRD= 0.000000091251 Uele= -15.480928237588 3616 SCF= 11 NormRD= 0.000000023037 Uele= -15.480928421555 3617 SCF= 12 NormRD= 0.000000002629 Uele= -15.480928397638 3618 SCF= 13 NormRD= 0.000000000340 Uele= -15.480928401094 3619 SCF= 14 NormRD= 0.000000000088 Uele= -15.480928401296 3620 3621******************************************************* 3622 Total energy (Hartree) at MD =51 3623******************************************************* 3624 3625 Uele. -15.480928401296 3626 3627 Ukin. 41.120677982378 3628 UH0. -142.184433528311 3629 UH1. 0.225092745531 3630 Una. -44.918645171235 3631 Unl. 6.172113061155 3632 Uxc0. -8.000422392778 3633 Uxc1. -8.000422392778 3634 Ucore. 98.386430728874 3635 Uhub. 0.000000000000 3636 Ucs. 0.000000000000 3637 Uzs. 0.000000000000 3638 Uzo. 0.000000000000 3639 Uef. 0.000000000000 3640 UvdW 0.000000000000 3641 Utot. -57.199608967164 3642 3643 Note: 3644 3645 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3646 3647 Uene: band energy 3648 Ukin: kinetic energy 3649 UH0: electric part of screened Coulomb energy 3650 UH1: difference electron-electron Coulomb energy 3651 Una: neutral atom potential energy 3652 Unl: non-local potential energy 3653 Uxc0: exchange-correlation energy for alpha spin 3654 Uxc1: exchange-correlation energy for beta spin 3655 Ucore: core-core Coulomb energy 3656 Uhub: LDA+U energy 3657 Ucs: constraint energy for spin orientation 3658 Uzs: Zeeman term for spin magnetic moment 3659 Uzo: Zeeman term for orbital magnetic moment 3660 Uef: electric energy by electric field 3661 UvdW: semi-empirical vdW energy 3662 3663 (see also PRB 72, 045121(2005) for the energy contributions) 3664 3665 3666 3667 Chemical potential (Hartree) -0.117187500000 3668 3669*********************************************************** 3670*********************************************************** 3671 SCF history at MD=52 3672*********************************************************** 3673*********************************************************** 3674 3675 SCF= 1 NormRD= 1.000000000000 Uele= -15.481247575714 3676 SCF= 2 NormRD= 0.000259840824 Uele= -15.481605297429 3677 SCF= 3 NormRD= 0.000068886557 Uele= -15.481548197416 3678 SCF= 4 NormRD= 0.000036579179 Uele= -15.481513170259 3679 SCF= 5 NormRD= 0.000042819912 Uele= -15.481439497446 3680 SCF= 6 NormRD= 0.000019030956 Uele= -15.481465861009 3681 SCF= 7 NormRD= 0.000003573200 Uele= -15.481462605073 3682 SCF= 8 NormRD= 0.000000806400 Uele= -15.481459862397 3683 SCF= 9 NormRD= 0.000000196650 Uele= -15.481459933448 3684 SCF= 10 NormRD= 0.000000055406 Uele= -15.481459811141 3685 SCF= 11 NormRD= 0.000000010364 Uele= -15.481459936478 3686 SCF= 12 NormRD= 0.000000000978 Uele= -15.481459920455 3687 SCF= 13 NormRD= 0.000000000190 Uele= -15.481459921922 3688 SCF= 14 NormRD= 0.000000000040 Uele= -15.481459921910 3689 3690******************************************************* 3691 Total energy (Hartree) at MD =52 3692******************************************************* 3693 3694 Uele. -15.481459921910 3695 3696 Ukin. 41.120498116451 3697 UH0. -142.192571282221 3698 UH1. 0.225079174169 3699 Una. -44.918348407132 3700 Unl. 6.172031518284 3701 Uxc0. -8.000404724611 3702 Uxc1. -8.000404724611 3703 Ucore. 98.394484135151 3704 Uhub. 0.000000000000 3705 Ucs. 0.000000000000 3706 Uzs. 0.000000000000 3707 Uzo. 0.000000000000 3708 Uef. 0.000000000000 3709 UvdW 0.000000000000 3710 Utot. -57.199636194521 3711 3712 Note: 3713 3714 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3715 3716 Uene: band energy 3717 Ukin: kinetic energy 3718 UH0: electric part of screened Coulomb energy 3719 UH1: difference electron-electron Coulomb energy 3720 Una: neutral atom potential energy 3721 Unl: non-local potential energy 3722 Uxc0: exchange-correlation energy for alpha spin 3723 Uxc1: exchange-correlation energy for beta spin 3724 Ucore: core-core Coulomb energy 3725 Uhub: LDA+U energy 3726 Ucs: constraint energy for spin orientation 3727 Uzs: Zeeman term for spin magnetic moment 3728 Uzo: Zeeman term for orbital magnetic moment 3729 Uef: electric energy by electric field 3730 UvdW: semi-empirical vdW energy 3731 3732 (see also PRB 72, 045121(2005) for the energy contributions) 3733 3734 3735 3736 Chemical potential (Hartree) -0.117187500000 3737 3738*********************************************************** 3739*********************************************************** 3740 SCF history at MD=53 3741*********************************************************** 3742*********************************************************** 3743 3744 SCF= 1 NormRD= 1.000000000000 Uele= -15.482005114127 3745 SCF= 2 NormRD= 0.000163206397 Uele= -15.481779587140 3746 SCF= 3 NormRD= 0.000037032845 Uele= -15.481819425303 3747 SCF= 4 NormRD= 0.000019248960 Uele= -15.481842942322 3748 SCF= 5 NormRD= 0.000022903658 Uele= -15.481891886732 3749 SCF= 6 NormRD= 0.000010029308 Uele= -15.481870270267 3750 SCF= 7 NormRD= 0.000001358522 Uele= -15.481874373078 3751 SCF= 8 NormRD= 0.000000548186 Uele= -15.481876487789 3752 SCF= 9 NormRD= 0.000000085586 Uele= -15.481876263644 3753 SCF= 10 NormRD= 0.000000015778 Uele= -15.481876148318 3754 SCF= 11 NormRD= 0.000000005576 Uele= -15.481876127993 3755 SCF= 12 NormRD= 0.000000000749 Uele= -15.481876135269 3756 SCF= 13 NormRD= 0.000000000080 Uele= -15.481876134120 3757 SCF= 14 NormRD= 0.000000000018 Uele= -15.481876134071 3758 3759******************************************************* 3760 Total energy (Hartree) at MD =53 3761******************************************************* 3762 3763 Uele. -15.481876134071 3764 3765 Ukin. 41.120499000911 3766 UH0. -142.197384919669 3767 UH1. 0.225073220005 3768 Una. -44.918383347513 3769 Unl. 6.172001631041 3770 Uxc0. -8.000409536620 3771 Uxc1. -8.000409536620 3772 Ucore. 98.399360850990 3773 Uhub. 0.000000000000 3774 Ucs. 0.000000000000 3775 Uzs. 0.000000000000 3776 Uzo. 0.000000000000 3777 Uef. 0.000000000000 3778 UvdW 0.000000000000 3779 Utot. -57.199652637475 3780 3781 Note: 3782 3783 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3784 3785 Uene: band energy 3786 Ukin: kinetic energy 3787 UH0: electric part of screened Coulomb energy 3788 UH1: difference electron-electron Coulomb energy 3789 Una: neutral atom potential energy 3790 Unl: non-local potential energy 3791 Uxc0: exchange-correlation energy for alpha spin 3792 Uxc1: exchange-correlation energy for beta spin 3793 Ucore: core-core Coulomb energy 3794 Uhub: LDA+U energy 3795 Ucs: constraint energy for spin orientation 3796 Uzs: Zeeman term for spin magnetic moment 3797 Uzo: Zeeman term for orbital magnetic moment 3798 Uef: electric energy by electric field 3799 UvdW: semi-empirical vdW energy 3800 3801 (see also PRB 72, 045121(2005) for the energy contributions) 3802 3803 3804 3805 Chemical potential (Hartree) -0.117187500000 3806 3807*********************************************************** 3808*********************************************************** 3809 SCF history at MD=54 3810*********************************************************** 3811*********************************************************** 3812 3813 SCF= 1 NormRD= 1.000000000000 Uele= -15.481901485315 3814 SCF= 2 NormRD= 0.000059051408 Uele= -15.481882485458 3815 SCF= 3 NormRD= 0.000010121565 Uele= -15.481882771741 3816 SCF= 4 NormRD= 0.000004944454 Uele= -15.481884681164 3817 SCF= 5 NormRD= 0.000005243436 Uele= -15.481891678703 3818 SCF= 6 NormRD= 0.000000989056 Uele= -15.481887976774 3819 SCF= 7 NormRD= 0.000000402714 Uele= -15.481888486320 3820 SCF= 8 NormRD= 0.000000073131 Uele= -15.481888911409 3821 SCF= 9 NormRD= 0.000000017359 Uele= -15.481888815046 3822 SCF= 10 NormRD= 0.000000007165 Uele= -15.481888785235 3823 SCF= 11 NormRD= 0.000000001134 Uele= -15.481888795354 3824 SCF= 12 NormRD= 0.000000000390 Uele= -15.481888795197 3825 3826******************************************************* 3827 Total energy (Hartree) at MD =54 3828******************************************************* 3829 3830 Uele. -15.481888795197 3831 3832 Ukin. 41.120628525488 3833 UH0. -142.196147817318 3834 UH1. 0.225077084471 3835 Una. -44.918618626001 3836 Unl. 6.172027500503 3837 Uxc0. -8.000427073651 3838 Uxc1. -8.000427073651 3839 Ucore. 98.398238317955 3840 Uhub. 0.000000000000 3841 Ucs. 0.000000000000 3842 Uzs. 0.000000000000 3843 Uzo. 0.000000000000 3844 Uef. 0.000000000000 3845 UvdW 0.000000000000 3846 Utot. -57.199649162203 3847 3848 Note: 3849 3850 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3851 3852 Uene: band energy 3853 Ukin: kinetic energy 3854 UH0: electric part of screened Coulomb energy 3855 UH1: difference electron-electron Coulomb energy 3856 Una: neutral atom potential energy 3857 Unl: non-local potential energy 3858 Uxc0: exchange-correlation energy for alpha spin 3859 Uxc1: exchange-correlation energy for beta spin 3860 Ucore: core-core Coulomb energy 3861 Uhub: LDA+U energy 3862 Ucs: constraint energy for spin orientation 3863 Uzs: Zeeman term for spin magnetic moment 3864 Uzo: Zeeman term for orbital magnetic moment 3865 Uef: electric energy by electric field 3866 UvdW: semi-empirical vdW energy 3867 3868 (see also PRB 72, 045121(2005) for the energy contributions) 3869 3870 3871 3872 Chemical potential (Hartree) -0.117187500000 3873 3874*********************************************************** 3875*********************************************************** 3876 SCF history at MD=55 3877*********************************************************** 3878*********************************************************** 3879 3880 SCF= 1 NormRD= 1.000000000000 Uele= -15.481838675062 3881 SCF= 2 NormRD= 0.000026304092 Uele= -15.481925821726 3882 SCF= 3 NormRD= 0.000012538549 Uele= -15.481903241368 3883 SCF= 4 NormRD= 0.000006677315 Uele= -15.481892062936 3884 SCF= 5 NormRD= 0.000002962158 Uele= -15.481878199818 3885 SCF= 6 NormRD= 0.000002326727 Uele= -15.481879363474 3886 SCF= 7 NormRD= 0.000000601103 Uele= -15.481879301423 3887 SCF= 8 NormRD= 0.000000057808 Uele= -15.481878976452 3888 SCF= 9 NormRD= 0.000000033485 Uele= -15.481878962661 3889 SCF= 10 NormRD= 0.000000007950 Uele= -15.481878981179 3890 SCF= 11 NormRD= 0.000000001619 Uele= -15.481878987164 3891 SCF= 12 NormRD= 0.000000000273 Uele= -15.481878984605 3892 SCF= 13 NormRD= 0.000000000023 Uele= -15.481878984991 3893 3894******************************************************* 3895 Total energy (Hartree) at MD =55 3896******************************************************* 3897 3898 Uele. -15.481878984991 3899 3900 Ukin. 41.120781692712 3901 UH0. -142.193850809298 3902 UH1. 0.225082997723 3903 Una. -44.918912410326 3904 Unl. 6.172073013488 3905 Uxc0. -8.000449166013 3906 Uxc1. -8.000449166013 3907 Ucore. 98.396080516712 3908 Uhub. 0.000000000000 3909 Ucs. 0.000000000000 3910 Uzs. 0.000000000000 3911 Uzo. 0.000000000000 3912 Uef. 0.000000000000 3913 UvdW 0.000000000000 3914 Utot. -57.199643331014 3915 3916 Note: 3917 3918 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3919 3920 Uene: band energy 3921 Ukin: kinetic energy 3922 UH0: electric part of screened Coulomb energy 3923 UH1: difference electron-electron Coulomb energy 3924 Una: neutral atom potential energy 3925 Unl: non-local potential energy 3926 Uxc0: exchange-correlation energy for alpha spin 3927 Uxc1: exchange-correlation energy for beta spin 3928 Ucore: core-core Coulomb energy 3929 Uhub: LDA+U energy 3930 Ucs: constraint energy for spin orientation 3931 Uzs: Zeeman term for spin magnetic moment 3932 Uzo: Zeeman term for orbital magnetic moment 3933 Uef: electric energy by electric field 3934 UvdW: semi-empirical vdW energy 3935 3936 (see also PRB 72, 045121(2005) for the energy contributions) 3937 3938 3939 3940 Chemical potential (Hartree) -0.117187500000 3941 3942*********************************************************** 3943*********************************************************** 3944 SCF history at MD=56 3945*********************************************************** 3946*********************************************************** 3947 3948 SCF= 1 NormRD= 1.000000000000 Uele= -15.480899621193 3949 SCF= 2 NormRD= 0.004053086587 Uele= -15.482576890367 3950 SCF= 3 NormRD= 0.002334298743 Uele= -15.481905690264 3951 SCF= 4 NormRD= 0.001515639877 Uele= -15.481668639614 3952 SCF= 5 NormRD= 0.000992984041 Uele= -15.482319239312 3953 SCF= 6 NormRD= 0.000504007229 Uele= -15.481643956764 3954 SCF= 7 NormRD= 0.000123663533 Uele= -15.481560507501 3955 SCF= 8 NormRD= 0.000025314762 Uele= -15.481688535735 3956 SCF= 9 NormRD= 0.000005979418 Uele= -15.481664620771 3957 SCF= 10 NormRD= 0.000002477266 Uele= -15.481660097170 3958 SCF= 11 NormRD= 0.000000449801 Uele= -15.481662367331 3959 SCF= 12 NormRD= 0.000000054389 Uele= -15.481662574689 3960 SCF= 13 NormRD= 0.000000013084 Uele= -15.481662492427 3961 SCF= 14 NormRD= 0.000000001943 Uele= -15.481662522304 3962 SCF= 15 NormRD= 0.000000000252 Uele= -15.481662517891 3963 SCF= 16 NormRD= 0.000000000117 Uele= -15.481662518391 3964 3965******************************************************* 3966 Total energy (Hartree) at MD =56 3967******************************************************* 3968 3969 Uele. -15.481662518391 3970 3971 Ukin. 41.121331196519 3972 UH0. -142.175530313156 3973 UH1. 0.225113538223 3974 Una. -44.920214957998 3975 Unl. 6.172456810371 3976 Uxc0. -8.000547112948 3977 Uxc1. -8.000547112948 3978 Ucore. 98.378339403244 3979 Uhub. 0.000000000000 3980 Ucs. 0.000000000000 3981 Uzs. 0.000000000000 3982 Uzo. 0.000000000000 3983 Uef. 0.000000000000 3984 UvdW 0.000000000000 3985 Utot. -57.199598548691 3986 3987 Note: 3988 3989 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3990 3991 Uene: band energy 3992 Ukin: kinetic energy 3993 UH0: electric part of screened Coulomb energy 3994 UH1: difference electron-electron Coulomb energy 3995 Una: neutral atom potential energy 3996 Unl: non-local potential energy 3997 Uxc0: exchange-correlation energy for alpha spin 3998 Uxc1: exchange-correlation energy for beta spin 3999 Ucore: core-core Coulomb energy 4000 Uhub: LDA+U energy 4001 Ucs: constraint energy for spin orientation 4002 Uzs: Zeeman term for spin magnetic moment 4003 Uzo: Zeeman term for orbital magnetic moment 4004 Uef: electric energy by electric field 4005 UvdW: semi-empirical vdW energy 4006 4007 (see also PRB 72, 045121(2005) for the energy contributions) 4008 4009 4010 4011 Chemical potential (Hartree) -0.117187500000 4012 4013*********************************************************** 4014*********************************************************** 4015 SCF history at MD=57 4016*********************************************************** 4017*********************************************************** 4018 4019 SCF= 1 NormRD= 1.000000000000 Uele= -15.482048980727 4020 SCF= 2 NormRD= 0.000090344683 Uele= -15.481891851725 4021 SCF= 3 NormRD= 0.000039979515 Uele= -15.481944329994 4022 SCF= 4 NormRD= 0.000021935595 Uele= -15.481967925342 4023 SCF= 5 NormRD= 0.000015538671 Uele= -15.481985502872 4024 SCF= 6 NormRD= 0.000009760434 Uele= -15.481987299403 4025 SCF= 7 NormRD= 0.000000907651 Uele= -15.481990027267 4026 SCF= 8 NormRD= 0.000000399262 Uele= -15.481990442735 4027 SCF= 9 NormRD= 0.000000086290 Uele= -15.481990373098 4028 SCF= 10 NormRD= 0.000000013671 Uele= -15.481990386835 4029 SCF= 11 NormRD= 0.000000004285 Uele= -15.481990386830 4030 4031******************************************************* 4032 Total energy (Hartree) at MD =57 4033******************************************************* 4034 4035 Uele. -15.481990386830 4036 4037 Ukin. 41.121486805769 4038 UH0. -142.191111027628 4039 UH1. 0.225103056184 4040 Una. -44.920055314393 4041 Unl. 6.172110727026 4042 Uxc0. -8.000535244074 4043 Uxc1. -8.000535244074 4044 Ucore. 98.393903395152 4045 Uhub. 0.000000000000 4046 Ucs. 0.000000000000 4047 Uzs. 0.000000000000 4048 Uzo. 0.000000000000 4049 Uef. 0.000000000000 4050 UvdW 0.000000000000 4051 Utot. -57.199632846038 4052 4053 Note: 4054 4055 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4056 4057 Uene: band energy 4058 Ukin: kinetic energy 4059 UH0: electric part of screened Coulomb energy 4060 UH1: difference electron-electron Coulomb energy 4061 Una: neutral atom potential energy 4062 Unl: non-local potential energy 4063 Uxc0: exchange-correlation energy for alpha spin 4064 Uxc1: exchange-correlation energy for beta spin 4065 Ucore: core-core Coulomb energy 4066 Uhub: LDA+U energy 4067 Ucs: constraint energy for spin orientation 4068 Uzs: Zeeman term for spin magnetic moment 4069 Uzo: Zeeman term for orbital magnetic moment 4070 Uef: electric energy by electric field 4071 UvdW: semi-empirical vdW energy 4072 4073 (see also PRB 72, 045121(2005) for the energy contributions) 4074 4075 4076 4077 Chemical potential (Hartree) -0.117187500000 4078 4079*********************************************************** 4080*********************************************************** 4081 SCF history at MD=58 4082*********************************************************** 4083*********************************************************** 4084 4085 SCF= 1 NormRD= 1.000000000000 Uele= -15.482150444547 4086 SCF= 2 NormRD= 0.000238271386 Uele= -15.481506008235 4087 SCF= 3 NormRD= 0.000112134054 Uele= -15.481683933517 4088 SCF= 4 NormRD= 0.000058163432 Uele= -15.481770312755 4089 SCF= 5 NormRD= 0.000020347862 Uele= -15.481865616954 4090 SCF= 6 NormRD= 0.000017187766 Uele= -15.481859061035 4091 SCF= 7 NormRD= 0.000002786811 Uele= -15.481862504230 4092 SCF= 8 NormRD= 0.000000501474 Uele= -15.481864175263 4093 SCF= 9 NormRD= 0.000000280341 Uele= -15.481863925178 4094 SCF= 10 NormRD= 0.000000063327 Uele= -15.481863760998 4095 SCF= 11 NormRD= 0.000000010983 Uele= -15.481863745292 4096 SCF= 12 NormRD= 0.000000002053 Uele= -15.481863767041 4097 SCF= 13 NormRD= 0.000000000225 Uele= -15.481863763910 4098 SCF= 14 NormRD= 0.000000000033 Uele= -15.481863764120 4099 4100******************************************************* 4101 Total energy (Hartree) at MD =58 4102******************************************************* 4103 4104 Uele. -15.481863764120 4105 4106 Ukin. 41.120642773523 4107 UH0. -142.189878334082 4108 UH1. 0.225083149763 4109 Una. -44.918853857024 4110 Unl. 6.172185754776 4111 Uxc0. -8.000444862155 4112 Uxc1. -8.000444862155 4113 Ucore. 98.392073119609 4114 Uhub. 0.000000000000 4115 Ucs. 0.000000000000 4116 Uzs. 0.000000000000 4117 Uzo. 0.000000000000 4118 Uef. 0.000000000000 4119 UvdW 0.000000000000 4120 Utot. -57.199637117744 4121 4122 Note: 4123 4124 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4125 4126 Uene: band energy 4127 Ukin: kinetic energy 4128 UH0: electric part of screened Coulomb energy 4129 UH1: difference electron-electron Coulomb energy 4130 Una: neutral atom potential energy 4131 Unl: non-local potential energy 4132 Uxc0: exchange-correlation energy for alpha spin 4133 Uxc1: exchange-correlation energy for beta spin 4134 Ucore: core-core Coulomb energy 4135 Uhub: LDA+U energy 4136 Ucs: constraint energy for spin orientation 4137 Uzs: Zeeman term for spin magnetic moment 4138 Uzo: Zeeman term for orbital magnetic moment 4139 Uef: electric energy by electric field 4140 UvdW: semi-empirical vdW energy 4141 4142 (see also PRB 72, 045121(2005) for the energy contributions) 4143 4144 4145 4146 Chemical potential (Hartree) -0.117187500000 4147 4148*********************************************************** 4149*********************************************************** 4150 SCF history at MD=59 4151*********************************************************** 4152*********************************************************** 4153 4154 SCF= 1 NormRD= 1.000000000000 Uele= -15.482096033289 4155 SCF= 2 NormRD= 0.000134769924 Uele= -15.481740253174 4156 SCF= 3 NormRD= 0.000063093222 Uele= -15.481841244545 4157 SCF= 4 NormRD= 0.000032227457 Uele= -15.481889919432 4158 SCF= 5 NormRD= 0.000010321046 Uele= -15.481942877835 4159 SCF= 6 NormRD= 0.000008270254 Uele= -15.481938842982 4160 SCF= 7 NormRD= 0.000001575765 Uele= -15.481940599911 4161 SCF= 8 NormRD= 0.000000214876 Uele= -15.481941582454 4162 SCF= 9 NormRD= 0.000000111951 Uele= -15.481941432576 4163 SCF= 10 NormRD= 0.000000034923 Uele= -15.481941361531 4164 SCF= 11 NormRD= 0.000000005836 Uele= -15.481941364189 4165 SCF= 12 NormRD= 0.000000001018 Uele= -15.481941374597 4166 SCF= 13 NormRD= 0.000000000122 Uele= -15.481941373136 4167 SCF= 14 NormRD= 0.000000000015 Uele= -15.481941373319 4168 4169******************************************************* 4170 Total energy (Hartree) at MD =59 4171******************************************************* 4172 4173 Uele. -15.481941373319 4174 4175 Ukin. 41.120834221737 4176 UH0. -142.188903171393 4177 UH1. 0.225088693517 4178 Una. -44.919195142649 4179 Unl. 6.172212134829 4180 Uxc0. -8.000471084852 4181 Uxc1. -8.000471084852 4182 Ucore. 98.391270592661 4183 Uhub. 0.000000000000 4184 Ucs. 0.000000000000 4185 Uzs. 0.000000000000 4186 Uzo. 0.000000000000 4187 Uef. 0.000000000000 4188 UvdW 0.000000000000 4189 Utot. -57.199634841003 4190 4191 Note: 4192 4193 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4194 4195 Uene: band energy 4196 Ukin: kinetic energy 4197 UH0: electric part of screened Coulomb energy 4198 UH1: difference electron-electron Coulomb energy 4199 Una: neutral atom potential energy 4200 Unl: non-local potential energy 4201 Uxc0: exchange-correlation energy for alpha spin 4202 Uxc1: exchange-correlation energy for beta spin 4203 Ucore: core-core Coulomb energy 4204 Uhub: LDA+U energy 4205 Ucs: constraint energy for spin orientation 4206 Uzs: Zeeman term for spin magnetic moment 4207 Uzo: Zeeman term for orbital magnetic moment 4208 Uef: electric energy by electric field 4209 UvdW: semi-empirical vdW energy 4210 4211 (see also PRB 72, 045121(2005) for the energy contributions) 4212 4213 4214 4215 Chemical potential (Hartree) -0.117187500000 4216 4217*********************************************************** 4218*********************************************************** 4219 SCF history at MD=60 4220*********************************************************** 4221*********************************************************** 4222 4223 SCF= 1 NormRD= 1.000000000000 Uele= -15.482151821866 4224 SCF= 2 NormRD= 0.000173542051 Uele= -15.481700595924 4225 SCF= 3 NormRD= 0.000081186143 Uele= -15.481829867506 4226 SCF= 4 NormRD= 0.000041251349 Uele= -15.481891892605 4227 SCF= 5 NormRD= 0.000012649374 Uele= -15.481958586264 4228 SCF= 6 NormRD= 0.000009425587 Uele= -15.481953846236 4229 SCF= 7 NormRD= 0.000002184490 Uele= -15.481955912574 4230 SCF= 8 NormRD= 0.000000285135 Uele= -15.481957042486 4231 SCF= 9 NormRD= 0.000000145898 Uele= -15.481956890181 4232 SCF= 10 NormRD= 0.000000044783 Uele= -15.481956796540 4233 SCF= 11 NormRD= 0.000000007507 Uele= -15.481956797538 4234 4235******************************************************* 4236 Total energy (Hartree) at MD =60 4237******************************************************* 4238 4239 Uele. -15.481956797538 4240 4241 Ukin. 41.120810365507 4242 UH0. -142.190894187878 4243 UH1. 0.225086314995 4244 Una. -44.919098084958 4245 Unl. 6.172165519121 4246 Uxc0. -8.000463728929 4247 Uxc1. -8.000463728929 4248 Ucore. 98.393218504463 4249 Uhub. 0.000000000000 4250 Ucs. 0.000000000000 4251 Uzs. 0.000000000000 4252 Uzo. 0.000000000000 4253 Uef. 0.000000000000 4254 UvdW 0.000000000000 4255 Utot. -57.199639026609 4256 4257 Note: 4258 4259 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4260 4261 Uene: band energy 4262 Ukin: kinetic energy 4263 UH0: electric part of screened Coulomb energy 4264 UH1: difference electron-electron Coulomb energy 4265 Una: neutral atom potential energy 4266 Unl: non-local potential energy 4267 Uxc0: exchange-correlation energy for alpha spin 4268 Uxc1: exchange-correlation energy for beta spin 4269 Ucore: core-core Coulomb energy 4270 Uhub: LDA+U energy 4271 Ucs: constraint energy for spin orientation 4272 Uzs: Zeeman term for spin magnetic moment 4273 Uzo: Zeeman term for orbital magnetic moment 4274 Uef: electric energy by electric field 4275 UvdW: semi-empirical vdW energy 4276 4277 (see also PRB 72, 045121(2005) for the energy contributions) 4278 4279 4280 4281 Chemical potential (Hartree) -0.117187500000 4282 4283*********************************************************** 4284*********************************************************** 4285 SCF history at MD=61 4286*********************************************************** 4287*********************************************************** 4288 4289 SCF= 1 NormRD= 1.000000000000 Uele= -15.481797873433 4290 SCF= 2 NormRD= 0.000296959948 Uele= -15.482598269218 4291 SCF= 3 NormRD= 0.000135626795 Uele= -15.482376734342 4292 SCF= 4 NormRD= 0.000067373283 Uele= -15.482269530811 4293 SCF= 5 NormRD= 0.000021202055 Uele= -15.482145686063 4294 SCF= 6 NormRD= 0.000022652628 Uele= -15.482160579962 4295 SCF= 7 NormRD= 0.000003304665 Uele= -15.482157179167 4296 SCF= 8 NormRD= 0.000000528580 Uele= -15.482155114060 4297 SCF= 9 NormRD= 0.000000240647 Uele= -15.482155074775 4298 SCF= 10 NormRD= 0.000000081540 Uele= -15.482155277579 4299 SCF= 11 NormRD= 0.000000014336 Uele= -15.482155300281 4300 SCF= 12 NormRD= 0.000000002121 Uele= -15.482155274109 4301 SCF= 13 NormRD= 0.000000000224 Uele= -15.482155277567 4302 SCF= 14 NormRD= 0.000000000028 Uele= -15.482155277337 4303 4304******************************************************* 4305 Total energy (Hartree) at MD =61 4306******************************************************* 4307 4308 Uele. -15.482155277337 4309 4310 Ukin. 41.120875427283 4311 UH0. -142.197496044469 4312 UH1. 0.225082289722 4313 Una. -44.919035059132 4314 Unl. 6.172024115620 4315 Uxc0. -8.000461079734 4316 Uxc1. -8.000461079734 4317 Ucore. 98.399816884170 4318 Uhub. 0.000000000000 4319 Ucs. 0.000000000000 4320 Uzs. 0.000000000000 4321 Uzo. 0.000000000000 4322 Uef. 0.000000000000 4323 UvdW 0.000000000000 4324 Utot. -57.199654546275 4325 4326 Note: 4327 4328 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4329 4330 Uene: band energy 4331 Ukin: kinetic energy 4332 UH0: electric part of screened Coulomb energy 4333 UH1: difference electron-electron Coulomb energy 4334 Una: neutral atom potential energy 4335 Unl: non-local potential energy 4336 Uxc0: exchange-correlation energy for alpha spin 4337 Uxc1: exchange-correlation energy for beta spin 4338 Ucore: core-core Coulomb energy 4339 Uhub: LDA+U energy 4340 Ucs: constraint energy for spin orientation 4341 Uzs: Zeeman term for spin magnetic moment 4342 Uzo: Zeeman term for orbital magnetic moment 4343 Uef: electric energy by electric field 4344 UvdW: semi-empirical vdW energy 4345 4346 (see also PRB 72, 045121(2005) for the energy contributions) 4347 4348 4349 4350 Chemical potential (Hartree) -0.117187500000 4351 4352*********************************************************** 4353*********************************************************** 4354 SCF history at MD=62 4355*********************************************************** 4356*********************************************************** 4357 4358 SCF= 1 NormRD= 1.000000000000 Uele= -15.481830795568 4359 SCF= 2 NormRD= 0.000053356419 Uele= -15.481993533496 4360 SCF= 3 NormRD= 0.000025392862 Uele= -15.481948704846 4361 SCF= 4 NormRD= 0.000013112870 Uele= -15.481926684928 4362 SCF= 5 NormRD= 0.000004069300 Uele= -15.481900586830 4363 SCF= 6 NormRD= 0.000001279423 Uele= -15.481903452972 4364 SCF= 7 NormRD= 0.000001215136 Uele= -15.481902313995 4365 SCF= 8 NormRD= 0.000000108890 Uele= -15.481902148006 4366 SCF= 9 NormRD= 0.000000048363 Uele= -15.481902231793 4367 SCF= 10 NormRD= 0.000000011988 Uele= -15.481902248847 4368 SCF= 11 NormRD= 0.000000002081 Uele= -15.481902246663 4369 SCF= 12 NormRD= 0.000000000487 Uele= -15.481902244392 4370 SCF= 13 NormRD= 0.000000000057 Uele= -15.481902245133 4371 4372******************************************************* 4373 Total energy (Hartree) at MD =62 4374******************************************************* 4375 4376 Uele. -15.481902245133 4377 4378 Ukin. 41.120610176527 4379 UH0. -142.194093265408 4380 UH1. 0.225079869357 4381 Una. -44.918687428098 4382 Unl. 6.172089201353 4383 Uxc0. -8.000431302689 4384 Uxc1. -8.000431302689 4385 Ucore. 98.396217842052 4386 Uhub. 0.000000000000 4387 Ucs. 0.000000000000 4388 Uzs. 0.000000000000 4389 Uzo. 0.000000000000 4390 Uef. 0.000000000000 4391 UvdW 0.000000000000 4392 Utot. -57.199646209597 4393 4394 Note: 4395 4396 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4397 4398 Uene: band energy 4399 Ukin: kinetic energy 4400 UH0: electric part of screened Coulomb energy 4401 UH1: difference electron-electron Coulomb energy 4402 Una: neutral atom potential energy 4403 Unl: non-local potential energy 4404 Uxc0: exchange-correlation energy for alpha spin 4405 Uxc1: exchange-correlation energy for beta spin 4406 Ucore: core-core Coulomb energy 4407 Uhub: LDA+U energy 4408 Ucs: constraint energy for spin orientation 4409 Uzs: Zeeman term for spin magnetic moment 4410 Uzo: Zeeman term for orbital magnetic moment 4411 Uef: electric energy by electric field 4412 UvdW: semi-empirical vdW energy 4413 4414 (see also PRB 72, 045121(2005) for the energy contributions) 4415 4416 4417 4418 Chemical potential (Hartree) -0.117187500000 4419 4420*********************************************************** 4421*********************************************************** 4422 SCF history at MD=63 4423*********************************************************** 4424*********************************************************** 4425 4426 SCF= 1 NormRD= 1.000000000000 Uele= -15.481946707308 4427 SCF= 2 NormRD= 0.000109047700 Uele= -15.482224292290 4428 SCF= 3 NormRD= 0.000051325866 Uele= -15.482142475977 4429 SCF= 4 NormRD= 0.000026296656 Uele= -15.482103232559 4430 SCF= 5 NormRD= 0.000008623145 Uele= -15.482062351563 4431 SCF= 6 NormRD= 0.000005779102 Uele= -15.482065037098 4432 SCF= 7 NormRD= 0.000001560809 Uele= -15.482063522867 4433 SCF= 8 NormRD= 0.000000145305 Uele= -15.482062681099 4434 SCF= 9 NormRD= 0.000000041796 Uele= -15.482062885334 4435 SCF= 10 NormRD= 0.000000011866 Uele= -15.482062897224 4436 SCF= 11 NormRD= 0.000000002708 Uele= -15.482062880487 4437 SCF= 12 NormRD= 0.000000001262 Uele= -15.482062880377 4438 4439******************************************************* 4440 Total energy (Hartree) at MD =63 4441******************************************************* 4442 4443 Uele. -15.482062880377 4444 4445 Ukin. 41.120735607362 4446 UH0. -142.194087332235 4447 UH1. 0.225081921706 4448 Una. -44.918927612338 4449 Unl. 6.172109039092 4450 Uxc0. -8.000451772902 4451 Uxc1. -8.000451772902 4452 Ucore. 98.396343919042 4453 Uhub. 0.000000000000 4454 Ucs. 0.000000000000 4455 Uzs. 0.000000000000 4456 Uzo. 0.000000000000 4457 Uef. 0.000000000000 4458 UvdW 0.000000000000 4459 Utot. -57.199648003175 4460 4461 Note: 4462 4463 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4464 4465 Uene: band energy 4466 Ukin: kinetic energy 4467 UH0: electric part of screened Coulomb energy 4468 UH1: difference electron-electron Coulomb energy 4469 Una: neutral atom potential energy 4470 Unl: non-local potential energy 4471 Uxc0: exchange-correlation energy for alpha spin 4472 Uxc1: exchange-correlation energy for beta spin 4473 Ucore: core-core Coulomb energy 4474 Uhub: LDA+U energy 4475 Ucs: constraint energy for spin orientation 4476 Uzs: Zeeman term for spin magnetic moment 4477 Uzo: Zeeman term for orbital magnetic moment 4478 Uef: electric energy by electric field 4479 UvdW: semi-empirical vdW energy 4480 4481 (see also PRB 72, 045121(2005) for the energy contributions) 4482 4483 4484 4485 Chemical potential (Hartree) -0.117187500000 4486 4487*********************************************************** 4488*********************************************************** 4489 SCF history at MD=64 4490*********************************************************** 4491*********************************************************** 4492 4493 SCF= 1 NormRD= 1.000000000000 Uele= -15.482023447842 4494 SCF= 2 NormRD= 0.000057144589 Uele= -15.482175279077 4495 SCF= 3 NormRD= 0.000026927714 Uele= -15.482131383399 4496 SCF= 4 NormRD= 0.000013818568 Uele= -15.482110176289 4497 SCF= 5 NormRD= 0.000004620446 Uele= -15.482087325884 4498 SCF= 6 NormRD= 0.000003087550 Uele= -15.482089059430 4499 SCF= 7 NormRD= 0.000000790668 Uele= -15.482088254473 4500 SCF= 8 NormRD= 0.000000077155 Uele= -15.482087779133 4501 SCF= 9 NormRD= 0.000000032151 Uele= -15.482087895598 4502 SCF= 10 NormRD= 0.000000013556 Uele= -15.482087901246 4503 SCF= 11 NormRD= 0.000000001719 Uele= -15.482087894079 4504 SCF= 12 NormRD= 0.000000000487 Uele= -15.482087891971 4505 SCF= 13 NormRD= 0.000000000059 Uele= -15.482087892665 4506 4507******************************************************* 4508 Total energy (Hartree) at MD =64 4509******************************************************* 4510 4511 Uele. -15.482087892665 4512 4513 Ukin. 41.120691911249 4514 UH0. -142.195018451401 4515 UH1. 0.225080247556 4516 Una. -44.918844909776 4517 Unl. 6.172092955385 4518 Uxc0. -8.000445719924 4519 Uxc1. -8.000445719924 4520 Ucore. 98.397238973109 4521 Uhub. 0.000000000000 4522 Ucs. 0.000000000000 4523 Uzs. 0.000000000000 4524 Uzo. 0.000000000000 4525 Uef. 0.000000000000 4526 UvdW 0.000000000000 4527 Utot. -57.199650713727 4528 4529 Note: 4530 4531 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4532 4533 Uene: band energy 4534 Ukin: kinetic energy 4535 UH0: electric part of screened Coulomb energy 4536 UH1: difference electron-electron Coulomb energy 4537 Una: neutral atom potential energy 4538 Unl: non-local potential energy 4539 Uxc0: exchange-correlation energy for alpha spin 4540 Uxc1: exchange-correlation energy for beta spin 4541 Ucore: core-core Coulomb energy 4542 Uhub: LDA+U energy 4543 Ucs: constraint energy for spin orientation 4544 Uzs: Zeeman term for spin magnetic moment 4545 Uzo: Zeeman term for orbital magnetic moment 4546 Uef: electric energy by electric field 4547 UvdW: semi-empirical vdW energy 4548 4549 (see also PRB 72, 045121(2005) for the energy contributions) 4550 4551 4552 4553 Chemical potential (Hartree) -0.117187500000 4554 4555*********************************************************** 4556*********************************************************** 4557 SCF history at MD=65 4558*********************************************************** 4559*********************************************************** 4560 4561 SCF= 1 NormRD= 1.000000000000 Uele= -15.482183692038 4562 SCF= 2 NormRD= 0.000025885014 Uele= -15.482265487602 4563 SCF= 3 NormRD= 0.000011996033 Uele= -15.482244664947 4564 SCF= 4 NormRD= 0.000006061778 Uele= -15.482234228223 4565 SCF= 5 NormRD= 0.000002219528 Uele= -15.482220523506 4566 SCF= 6 NormRD= 0.000001746355 Uele= -15.482222344296 4567 SCF= 7 NormRD= 0.000000359161 Uele= -15.482222059486 4568 SCF= 8 NormRD= 0.000000112130 Uele= -15.482221874644 4569 SCF= 9 NormRD= 0.000000024738 Uele= -15.482221893208 4570 SCF= 10 NormRD= 0.000000005491 Uele= -15.482221904508 4571 SCF= 11 NormRD= 0.000000001202 Uele= -15.482221907312 4572 SCF= 12 NormRD= 0.000000000189 Uele= -15.482221905228 4573 SCF= 13 NormRD= 0.000000000023 Uele= -15.482221905571 4574 4575******************************************************* 4576 Total energy (Hartree) at MD =65 4577******************************************************* 4578 4579 Uele. -15.482221905571 4580 4581 Ukin. 41.120576999348 4582 UH0. -142.197394717031 4583 UH1. 0.225075892108 4584 Una. -44.918657859939 4585 Unl. 6.172064400326 4586 Uxc0. -8.000433100834 4587 Uxc1. -8.000433100834 4588 Ucore. 98.399542510541 4589 Uhub. 0.000000000000 4590 Ucs. 0.000000000000 4591 Uzs. 0.000000000000 4592 Uzo. 0.000000000000 4593 Uef. 0.000000000000 4594 UvdW 0.000000000000 4595 Utot. -57.199658976316 4596 4597 Note: 4598 4599 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4600 4601 Uene: band energy 4602 Ukin: kinetic energy 4603 UH0: electric part of screened Coulomb energy 4604 UH1: difference electron-electron Coulomb energy 4605 Una: neutral atom potential energy 4606 Unl: non-local potential energy 4607 Uxc0: exchange-correlation energy for alpha spin 4608 Uxc1: exchange-correlation energy for beta spin 4609 Ucore: core-core Coulomb energy 4610 Uhub: LDA+U energy 4611 Ucs: constraint energy for spin orientation 4612 Uzs: Zeeman term for spin magnetic moment 4613 Uzo: Zeeman term for orbital magnetic moment 4614 Uef: electric energy by electric field 4615 UvdW: semi-empirical vdW energy 4616 4617 (see also PRB 72, 045121(2005) for the energy contributions) 4618 4619 4620 4621 Chemical potential (Hartree) -0.117187500000 4622 4623*********************************************************** 4624*********************************************************** 4625 SCF history at MD=66 4626*********************************************************** 4627*********************************************************** 4628 4629 SCF= 1 NormRD= 1.000000000000 Uele= -15.482516163305 4630 SCF= 2 NormRD= 0.001137310316 Uele= -15.483143127590 4631 SCF= 3 NormRD= 0.000780566130 Uele= -15.483034188598 4632 SCF= 4 NormRD= 0.000546085042 Uele= -15.482959629176 4633 SCF= 5 NormRD= 0.000162930651 Uele= -15.482864360496 4634 SCF= 6 NormRD= 0.000103823953 Uele= -15.482873517388 4635 SCF= 7 NormRD= 0.000030976895 Uele= -15.482842338755 4636 SCF= 8 NormRD= 0.000005680915 Uele= -15.482835251027 4637 SCF= 9 NormRD= 0.000001938287 Uele= -15.482842965439 4638 SCF= 10 NormRD= 0.000000406769 Uele= -15.482842408594 4639 SCF= 11 NormRD= 0.000000177006 Uele= -15.482841607701 4640 SCF= 12 NormRD= 0.000000021699 Uele= -15.482841829940 4641 SCF= 13 NormRD= 0.000000004643 Uele= -15.482841853329 4642 SCF= 14 NormRD= 0.000000000687 Uele= -15.482841844423 4643 SCF= 15 NormRD= 0.000000000080 Uele= -15.482841845236 4644 4645******************************************************* 4646 Total energy (Hartree) at MD =66 4647******************************************************* 4648 4649 Uele. -15.482841845236 4650 4651 Ukin. 41.120522815190 4652 UH0. -142.201217317007 4653 UH1. 0.225067257271 4654 Una. -44.918696225716 4655 Unl. 6.172086037440 4656 Uxc0. -8.000445252556 4657 Uxc1. -8.000445252556 4658 Ucore. 98.403449492354 4659 Uhub. 0.000000000000 4660 Ucs. 0.000000000000 4661 Uzs. 0.000000000000 4662 Uzo. 0.000000000000 4663 Uef. 0.000000000000 4664 UvdW 0.000000000000 4665 Utot. -57.199678445581 4666 4667 Note: 4668 4669 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4670 4671 Uene: band energy 4672 Ukin: kinetic energy 4673 UH0: electric part of screened Coulomb energy 4674 UH1: difference electron-electron Coulomb energy 4675 Una: neutral atom potential energy 4676 Unl: non-local potential energy 4677 Uxc0: exchange-correlation energy for alpha spin 4678 Uxc1: exchange-correlation energy for beta spin 4679 Ucore: core-core Coulomb energy 4680 Uhub: LDA+U energy 4681 Ucs: constraint energy for spin orientation 4682 Uzs: Zeeman term for spin magnetic moment 4683 Uzo: Zeeman term for orbital magnetic moment 4684 Uef: electric energy by electric field 4685 UvdW: semi-empirical vdW energy 4686 4687 (see also PRB 72, 045121(2005) for the energy contributions) 4688 4689 4690 4691 Chemical potential (Hartree) -0.117187500000 4692 4693*********************************************************** 4694*********************************************************** 4695 SCF history at MD=67 4696*********************************************************** 4697*********************************************************** 4698 4699 SCF= 1 NormRD= 1.000000000000 Uele= -15.485434595309 4700 SCF= 2 NormRD= 0.000270517133 Uele= -15.486020287265 4701 SCF= 3 NormRD= 0.000107757364 Uele= -15.485877038403 4702 SCF= 4 NormRD= 0.000057869033 Uele= -15.485805959040 4703 SCF= 5 NormRD= 0.000041380325 Uele= -15.485718992109 4704 SCF= 6 NormRD= 0.000036568547 Uele= -15.485737248122 4705 SCF= 7 NormRD= 0.000003372778 Uele= -15.485727208893 4706 SCF= 8 NormRD= 0.000001447970 Uele= -15.485725400428 4707 SCF= 9 NormRD= 0.000000306131 Uele= -15.485725772005 4708 SCF= 10 NormRD= 0.000000069510 Uele= -15.485725909673 4709 SCF= 11 NormRD= 0.000000018572 Uele= -15.485725988784 4710 SCF= 12 NormRD= 0.000000003656 Uele= -15.485725955932 4711 SCF= 13 NormRD= 0.000000000311 Uele= -15.485725964329 4712 SCF= 14 NormRD= 0.000000000127 Uele= -15.485725963786 4713 4714******************************************************* 4715 Total energy (Hartree) at MD =67 4716******************************************************* 4717 4718 Uele. -15.485725963786 4719 4720 Ukin. 41.120055334940 4721 UH0. -142.217933539749 4722 UH1. 0.225019483170 4723 Una. -44.918574452342 4724 Unl. 6.172230323441 4725 Uxc0. -8.000480944051 4726 Uxc1. -8.000480944051 4727 Ucore. 98.420395932908 4728 Uhub. 0.000000000000 4729 Ucs. 0.000000000000 4730 Uzs. 0.000000000000 4731 Uzo. 0.000000000000 4732 Uef. 0.000000000000 4733 UvdW 0.000000000000 4734 Utot. -57.199768805735 4735 4736 Note: 4737 4738 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4739 4740 Uene: band energy 4741 Ukin: kinetic energy 4742 UH0: electric part of screened Coulomb energy 4743 UH1: difference electron-electron Coulomb energy 4744 Una: neutral atom potential energy 4745 Unl: non-local potential energy 4746 Uxc0: exchange-correlation energy for alpha spin 4747 Uxc1: exchange-correlation energy for beta spin 4748 Ucore: core-core Coulomb energy 4749 Uhub: LDA+U energy 4750 Ucs: constraint energy for spin orientation 4751 Uzs: Zeeman term for spin magnetic moment 4752 Uzo: Zeeman term for orbital magnetic moment 4753 Uef: electric energy by electric field 4754 UvdW: semi-empirical vdW energy 4755 4756 (see also PRB 72, 045121(2005) for the energy contributions) 4757 4758 4759 4760 Chemical potential (Hartree) -0.117187500000 4761 4762*********************************************************** 4763*********************************************************** 4764 SCF history at MD=68 4765*********************************************************** 4766*********************************************************** 4767 4768 SCF= 1 NormRD= 1.000000000000 Uele= -15.486519738823 4769 SCF= 2 NormRD= 0.000381608831 Uele= -15.487359154850 4770 SCF= 3 NormRD= 0.000132465062 Uele= -15.487170032846 4771 SCF= 4 NormRD= 0.000071249909 Uele= -15.487069951226 4772 SCF= 5 NormRD= 0.000066612378 Uele= -15.486915899415 4773 SCF= 6 NormRD= 0.000040896669 Uele= -15.486960985550 4774 SCF= 7 NormRD= 0.000005349167 Uele= -15.486949861172 4775 SCF= 8 NormRD= 0.000001811420 Uele= -15.486944387534 4776 SCF= 9 NormRD= 0.000000395057 Uele= -15.486944856210 4777 SCF= 10 NormRD= 0.000000079414 Uele= -15.486945100481 4778 SCF= 11 NormRD= 0.000000027001 Uele= -15.486945244837 4779 SCF= 12 NormRD= 0.000000003874 Uele= -15.486945200672 4780 SCF= 13 NormRD= 0.000000000251 Uele= -15.486945205431 4781 SCF= 14 NormRD= 0.000000000092 Uele= -15.486945205599 4782 4783******************************************************* 4784 Total energy (Hartree) at MD =68 4785******************************************************* 4786 4787 Uele. -15.486945205599 4788 4789 Ukin. 41.119527865315 4790 UH0. -142.225619985693 4791 UH1. 0.224993606151 4792 Una. -44.918040073805 4793 Unl. 6.172294265702 4794 Uxc0. -8.000457770329 4795 Uxc1. -8.000457770329 4796 Ucore. 98.427948087815 4797 Uhub. 0.000000000000 4798 Ucs. 0.000000000000 4799 Uzs. 0.000000000000 4800 Uzo. 0.000000000000 4801 Uef. 0.000000000000 4802 UvdW 0.000000000000 4803 Utot. -57.199811775173 4804 4805 Note: 4806 4807 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4808 4809 Uene: band energy 4810 Ukin: kinetic energy 4811 UH0: electric part of screened Coulomb energy 4812 UH1: difference electron-electron Coulomb energy 4813 Una: neutral atom potential energy 4814 Unl: non-local potential energy 4815 Uxc0: exchange-correlation energy for alpha spin 4816 Uxc1: exchange-correlation energy for beta spin 4817 Ucore: core-core Coulomb energy 4818 Uhub: LDA+U energy 4819 Ucs: constraint energy for spin orientation 4820 Uzs: Zeeman term for spin magnetic moment 4821 Uzo: Zeeman term for orbital magnetic moment 4822 Uef: electric energy by electric field 4823 UvdW: semi-empirical vdW energy 4824 4825 (see also PRB 72, 045121(2005) for the energy contributions) 4826 4827 4828 4829 Chemical potential (Hartree) -0.117187500000 4830 4831*********************************************************** 4832*********************************************************** 4833 SCF history at MD=69 4834*********************************************************** 4835*********************************************************** 4836 4837 SCF= 1 NormRD= 1.000000000000 Uele= -15.483938477576 4838 SCF= 2 NormRD= 0.000400639432 Uele= -15.484948257464 4839 SCF= 3 NormRD= 0.000133268366 Uele= -15.484730578123 4840 SCF= 4 NormRD= 0.000071342693 Uele= -15.484610941640 4841 SCF= 5 NormRD= 0.000073567496 Uele= -15.484407471219 4842 SCF= 6 NormRD= 0.000035349012 Uele= -15.484466419577 4843 SCF= 7 NormRD= 0.000006189782 Uele= -15.484457933395 4844 SCF= 8 NormRD= 0.000001634122 Uele= -15.484452247445 4845 SCF= 9 NormRD= 0.000000363686 Uele= -15.484452748434 4846 SCF= 10 NormRD= 0.000000070019 Uele= -15.484452883658 4847 SCF= 11 NormRD= 0.000000025230 Uele= -15.484452996526 4848 SCF= 12 NormRD= 0.000000003510 Uele= -15.484452965755 4849 SCF= 13 NormRD= 0.000000000349 Uele= -15.484452970342 4850 SCF= 14 NormRD= 0.000000000121 Uele= -15.484452970449 4851 4852******************************************************* 4853 Total energy (Hartree) at MD =69 4854******************************************************* 4855 4856 Uele. -15.484452970449 4857 4858 Ukin. 41.120341510333 4859 UH0. -142.208714593396 4860 UH1. 0.225044412132 4861 Una. -44.918776702625 4862 Unl. 6.172203045557 4863 Uxc0. -8.000480071009 4864 Uxc1. -8.000480071009 4865 Ucore. 98.411136560600 4866 Uhub. 0.000000000000 4867 Ucs. 0.000000000000 4868 Uzs. 0.000000000000 4869 Uzo. 0.000000000000 4870 Uef. 0.000000000000 4871 UvdW 0.000000000000 4872 Utot. -57.199725909417 4873 4874 Note: 4875 4876 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4877 4878 Uene: band energy 4879 Ukin: kinetic energy 4880 UH0: electric part of screened Coulomb energy 4881 UH1: difference electron-electron Coulomb energy 4882 Una: neutral atom potential energy 4883 Unl: non-local potential energy 4884 Uxc0: exchange-correlation energy for alpha spin 4885 Uxc1: exchange-correlation energy for beta spin 4886 Ucore: core-core Coulomb energy 4887 Uhub: LDA+U energy 4888 Ucs: constraint energy for spin orientation 4889 Uzs: Zeeman term for spin magnetic moment 4890 Uzo: Zeeman term for orbital magnetic moment 4891 Uef: electric energy by electric field 4892 UvdW: semi-empirical vdW energy 4893 4894 (see also PRB 72, 045121(2005) for the energy contributions) 4895 4896 4897 4898 Chemical potential (Hartree) -0.117187500000 4899 4900*********************************************************** 4901*********************************************************** 4902 SCF history at MD=70 4903*********************************************************** 4904*********************************************************** 4905 4906 SCF= 1 NormRD= 1.000000000000 Uele= -15.486161369174 4907 SCF= 2 NormRD= 0.000319122846 Uele= -15.487104581869 4908 SCF= 3 NormRD= 0.000133740041 Uele= -15.486896447459 4909 SCF= 4 NormRD= 0.000077701769 Uele= -15.486785122677 4910 SCF= 5 NormRD= 0.000061351670 Uele= -15.486625878652 4911 SCF= 6 NormRD= 0.000046686646 Uele= -15.486662154033 4912 SCF= 7 NormRD= 0.000006534740 Uele= -15.486645310795 4913 SCF= 8 NormRD= 0.000001708145 Uele= -15.486639284745 4914 SCF= 9 NormRD= 0.000000431457 Uele= -15.486640187662 4915 SCF= 10 NormRD= 0.000000082512 Uele= -15.486640507535 4916 SCF= 11 NormRD= 0.000000024460 Uele= -15.486640611048 4917 SCF= 12 NormRD= 0.000000004819 Uele= -15.486640578000 4918 SCF= 13 NormRD= 0.000000000453 Uele= -15.486640584289 4919 SCF= 14 NormRD= 0.000000000149 Uele= -15.486640584356 4920 4921******************************************************* 4922 Total energy (Hartree) at MD =70 4923******************************************************* 4924 4925 Uele. -15.486640584356 4926 4927 Ukin. 41.119822681616 4928 UH0. -142.227980241215 4929 UH1. 0.224996713192 4930 Una. -44.918269941026 4931 Unl. 6.172166164890 4932 Uxc0. -8.000468660965 4933 Uxc1. -8.000468660965 4934 Ucore. 98.430395696130 4935 Uhub. 0.000000000000 4936 Ucs. 0.000000000000 4937 Uzs. 0.000000000000 4938 Uzo. 0.000000000000 4939 Uef. 0.000000000000 4940 UvdW 0.000000000000 4941 Utot. -57.199806248344 4942 4943 Note: 4944 4945 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4946 4947 Uene: band energy 4948 Ukin: kinetic energy 4949 UH0: electric part of screened Coulomb energy 4950 UH1: difference electron-electron Coulomb energy 4951 Una: neutral atom potential energy 4952 Unl: non-local potential energy 4953 Uxc0: exchange-correlation energy for alpha spin 4954 Uxc1: exchange-correlation energy for beta spin 4955 Ucore: core-core Coulomb energy 4956 Uhub: LDA+U energy 4957 Ucs: constraint energy for spin orientation 4958 Uzs: Zeeman term for spin magnetic moment 4959 Uzo: Zeeman term for orbital magnetic moment 4960 Uef: electric energy by electric field 4961 UvdW: semi-empirical vdW energy 4962 4963 (see also PRB 72, 045121(2005) for the energy contributions) 4964 4965 4966 4967 Chemical potential (Hartree) -0.117187500000 4968 4969*********************************************************** 4970*********************************************************** 4971 SCF history at MD=71 4972*********************************************************** 4973*********************************************************** 4974 4975 SCF= 1 NormRD= 1.000000000000 Uele= -15.486616076841 4976 SCF= 2 NormRD= 0.000078010002 Uele= -15.486542808489 4977 SCF= 3 NormRD= 0.000040367352 Uele= -15.486540534703 4978 SCF= 4 NormRD= 0.000024093199 Uele= -15.486541768832 4979 SCF= 5 NormRD= 0.000015934223 Uele= -15.486557756341 4980 SCF= 6 NormRD= 0.000005983741 Uele= -15.486553383439 4981 SCF= 7 NormRD= 0.000002500508 Uele= -15.486552727592 4982 SCF= 8 NormRD= 0.000000504754 Uele= -15.486552213462 4983 SCF= 9 NormRD= 0.000000087421 Uele= -15.486552504199 4984 SCF= 10 NormRD= 0.000000035488 Uele= -15.486552422083 4985 SCF= 11 NormRD= 0.000000005266 Uele= -15.486552469938 4986 SCF= 12 NormRD= 0.000000000797 Uele= -15.486552458154 4987 SCF= 13 NormRD= 0.000000000191 Uele= -15.486552460263 4988 SCF= 14 NormRD= 0.000000000030 Uele= -15.486552459790 4989 4990******************************************************* 4991 Total energy (Hartree) at MD =71 4992******************************************************* 4993 4994 Uele. -15.486552459790 4995 4996 Ukin. 41.119729086243 4997 UH0. -142.222388590879 4998 UH1. 0.225005005347 4999 Una. -44.918299688440 5000 Unl. 6.172294535109 5001 Uxc0. -8.000469391829 5002 Uxc1. -8.000469391829 5003 Ucore. 98.424801165330 5004 Uhub. 0.000000000000 5005 Ucs. 0.000000000000 5006 Uzs. 0.000000000000 5007 Uzo. 0.000000000000 5008 Uef. 0.000000000000 5009 UvdW 0.000000000000 5010 Utot. -57.199797270948 5011 5012 Note: 5013 5014 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5015 5016 Uene: band energy 5017 Ukin: kinetic energy 5018 UH0: electric part of screened Coulomb energy 5019 UH1: difference electron-electron Coulomb energy 5020 Una: neutral atom potential energy 5021 Unl: non-local potential energy 5022 Uxc0: exchange-correlation energy for alpha spin 5023 Uxc1: exchange-correlation energy for beta spin 5024 Ucore: core-core Coulomb energy 5025 Uhub: LDA+U energy 5026 Ucs: constraint energy for spin orientation 5027 Uzs: Zeeman term for spin magnetic moment 5028 Uzo: Zeeman term for orbital magnetic moment 5029 Uef: electric energy by electric field 5030 UvdW: semi-empirical vdW energy 5031 5032 (see also PRB 72, 045121(2005) for the energy contributions) 5033 5034 5035 5036 Chemical potential (Hartree) -0.117187500000 5037 5038*********************************************************** 5039*********************************************************** 5040 SCF history at MD=72 5041*********************************************************** 5042*********************************************************** 5043 5044 SCF= 1 NormRD= 1.000000000000 Uele= -15.487408813034 5045 SCF= 2 NormRD= 0.000194217588 Uele= -15.487703448787 5046 SCF= 3 NormRD= 0.000065036945 Uele= -15.487627726692 5047 SCF= 4 NormRD= 0.000033116788 Uele= -15.487588901211 5048 SCF= 5 NormRD= 0.000032931322 Uele= -15.487535377502 5049 SCF= 6 NormRD= 0.000015593778 Uele= -15.487550411884 5050 SCF= 7 NormRD= 0.000002213700 Uele= -15.487545973738 5051 SCF= 8 NormRD= 0.000000897998 Uele= -15.487545202336 5052 SCF= 9 NormRD= 0.000000182038 Uele= -15.487545410698 5053 SCF= 10 NormRD= 0.000000046794 Uele= -15.487545375208 5054 SCF= 11 NormRD= 0.000000008950 Uele= -15.487545453292 5055 SCF= 12 NormRD= 0.000000001864 Uele= -15.487545432939 5056 SCF= 13 NormRD= 0.000000000224 Uele= -15.487545437156 5057 SCF= 14 NormRD= 0.000000000048 Uele= -15.487545436877 5058 5059******************************************************* 5060 Total energy (Hartree) at MD =72 5061******************************************************* 5062 5063 Uele. -15.487545436877 5064 5065 Ukin. 41.119039553312 5066 UH0. -142.218037675075 5067 UH1. 0.224994448189 5068 Una. -44.917926201558 5069 Unl. 6.172642281572 5070 Uxc0. -8.000449119267 5071 Uxc1. -8.000449119267 5072 Ucore. 98.420367187526 5073 Uhub. 0.000000000000 5074 Ucs. 0.000000000000 5075 Uzs. 0.000000000000 5076 Uzo. 0.000000000000 5077 Uef. 0.000000000000 5078 UvdW 0.000000000000 5079 Utot. -57.199818644568 5080 5081 Note: 5082 5083 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5084 5085 Uene: band energy 5086 Ukin: kinetic energy 5087 UH0: electric part of screened Coulomb energy 5088 UH1: difference electron-electron Coulomb energy 5089 Una: neutral atom potential energy 5090 Unl: non-local potential energy 5091 Uxc0: exchange-correlation energy for alpha spin 5092 Uxc1: exchange-correlation energy for beta spin 5093 Ucore: core-core Coulomb energy 5094 Uhub: LDA+U energy 5095 Ucs: constraint energy for spin orientation 5096 Uzs: Zeeman term for spin magnetic moment 5097 Uzo: Zeeman term for orbital magnetic moment 5098 Uef: electric energy by electric field 5099 UvdW: semi-empirical vdW energy 5100 5101 (see also PRB 72, 045121(2005) for the energy contributions) 5102 5103 5104 5105 Chemical potential (Hartree) -0.117187500000 5106 5107*********************************************************** 5108*********************************************************** 5109 SCF history at MD=73 5110*********************************************************** 5111*********************************************************** 5112 5113 SCF= 1 NormRD= 1.000000000000 Uele= -15.485013455520 5114 SCF= 2 NormRD= 0.000298273808 Uele= -15.485435613625 5115 SCF= 3 NormRD= 0.000069478354 Uele= -15.485344274371 5116 SCF= 4 NormRD= 0.000033066251 Uele= -15.485292628284 5117 SCF= 5 NormRD= 0.000043042431 Uele= -15.485192224859 5118 SCF= 6 NormRD= 0.000012159332 Uele= -15.485230731171 5119 SCF= 7 NormRD= 0.000002417426 Uele= -15.485228680496 5120 SCF= 8 NormRD= 0.000000910891 Uele= -15.485226018694 5121 SCF= 9 NormRD= 0.000000173472 Uele= -15.485226307932 5122 SCF= 10 NormRD= 0.000000034170 Uele= -15.485226423299 5123 SCF= 11 NormRD= 0.000000011967 Uele= -15.485226470092 5124 SCF= 12 NormRD= 0.000000002003 Uele= -15.485226453254 5125 SCF= 13 NormRD= 0.000000000231 Uele= -15.485226456718 5126 SCF= 14 NormRD= 0.000000000068 Uele= -15.485226456674 5127 5128******************************************************* 5129 Total energy (Hartree) at MD =73 5130******************************************************* 5131 5132 Uele. -15.485226456674 5133 5134 Ukin. 41.119759975161 5135 UH0. -142.202780129576 5136 UH1. 0.225043268878 5137 Una. -44.918502746828 5138 Unl. 6.172539446784 5139 Uxc0. -8.000466189372 5140 Uxc1. -8.000466189372 5141 Ucore. 98.405133244888 5142 Uhub. 0.000000000000 5143 Ucs. 0.000000000000 5144 Uzs. 0.000000000000 5145 Uzo. 0.000000000000 5146 Uef. 0.000000000000 5147 UvdW 0.000000000000 5148 Utot. -57.199739319438 5149 5150 Note: 5151 5152 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5153 5154 Uene: band energy 5155 Ukin: kinetic energy 5156 UH0: electric part of screened Coulomb energy 5157 UH1: difference electron-electron Coulomb energy 5158 Una: neutral atom potential energy 5159 Unl: non-local potential energy 5160 Uxc0: exchange-correlation energy for alpha spin 5161 Uxc1: exchange-correlation energy for beta spin 5162 Ucore: core-core Coulomb energy 5163 Uhub: LDA+U energy 5164 Ucs: constraint energy for spin orientation 5165 Uzs: Zeeman term for spin magnetic moment 5166 Uzo: Zeeman term for orbital magnetic moment 5167 Uef: electric energy by electric field 5168 UvdW: semi-empirical vdW energy 5169 5170 (see also PRB 72, 045121(2005) for the energy contributions) 5171 5172 5173 5174 Chemical potential (Hartree) -0.117187500000 5175 5176*********************************************************** 5177*********************************************************** 5178 SCF history at MD=74 5179*********************************************************** 5180*********************************************************** 5181 5182 SCF= 1 NormRD= 1.000000000000 Uele= -15.488792252262 5183 SCF= 2 NormRD= 0.000504731654 Uele= -15.489936604871 5184 SCF= 3 NormRD= 0.000171706613 Uele= -15.489709611974 5185 SCF= 4 NormRD= 0.000093051924 Uele= -15.489582067410 5186 SCF= 5 NormRD= 0.000091165830 Uele= -15.489351373768 5187 SCF= 6 NormRD= 0.000052056062 Uele= -15.489420338164 5188 SCF= 7 NormRD= 0.000008936496 Uele= -15.489413324571 5189 SCF= 8 NormRD= 0.000002371546 Uele= -15.489402169474 5190 SCF= 9 NormRD= 0.000000453126 Uele= -15.489403275324 5191 SCF= 10 NormRD= 0.000000107667 Uele= -15.489403355095 5192 SCF= 11 NormRD= 0.000000034283 Uele= -15.489403573373 5193 SCF= 12 NormRD= 0.000000004473 Uele= -15.489403527954 5194 SCF= 13 NormRD= 0.000000000408 Uele= -15.489403532266 5195 SCF= 14 NormRD= 0.000000000131 Uele= -15.489403532553 5196 5197******************************************************* 5198 Total energy (Hartree) at MD =74 5199******************************************************* 5200 5201 Uele. -15.489403532553 5202 5203 Ukin. 41.118129488223 5204 UH0. -142.242281199854 5205 UH1. 0.224929237078 5206 Una. -44.916513002680 5207 Unl. 6.172417584881 5208 Uxc0. -8.000366693280 5209 Uxc1. -8.000366693280 5210 Ucore. 98.444147620695 5211 Uhub. 0.000000000000 5212 Ucs. 0.000000000000 5213 Uzs. 0.000000000000 5214 Uzo. 0.000000000000 5215 Uef. 0.000000000000 5216 UvdW 0.000000000000 5217 Utot. -57.199903658217 5218 5219 Note: 5220 5221 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5222 5223 Uene: band energy 5224 Ukin: kinetic energy 5225 UH0: electric part of screened Coulomb energy 5226 UH1: difference electron-electron Coulomb energy 5227 Una: neutral atom potential energy 5228 Unl: non-local potential energy 5229 Uxc0: exchange-correlation energy for alpha spin 5230 Uxc1: exchange-correlation energy for beta spin 5231 Ucore: core-core Coulomb energy 5232 Uhub: LDA+U energy 5233 Ucs: constraint energy for spin orientation 5234 Uzs: Zeeman term for spin magnetic moment 5235 Uzo: Zeeman term for orbital magnetic moment 5236 Uef: electric energy by electric field 5237 UvdW: semi-empirical vdW energy 5238 5239 (see also PRB 72, 045121(2005) for the energy contributions) 5240 5241 5242 5243 Chemical potential (Hartree) -0.117187500000 5244 5245*********************************************************** 5246*********************************************************** 5247 SCF history at MD=75 5248*********************************************************** 5249*********************************************************** 5250 5251 SCF= 1 NormRD= 1.000000000000 Uele= -15.489810379779 5252 SCF= 2 NormRD= 0.000154588158 Uele= -15.489980065710 5253 SCF= 3 NormRD= 0.000059207403 Uele= -15.489940800922 5254 SCF= 4 NormRD= 0.000034995749 Uele= -15.489920198214 5255 SCF= 5 NormRD= 0.000033368620 Uele= -15.489896574681 5256 SCF= 6 NormRD= 0.000020880825 Uele= -15.489903045215 5257 SCF= 7 NormRD= 0.000002683840 Uele= -15.489895975773 5258 SCF= 8 NormRD= 0.000000827999 Uele= -15.489895894865 5259 SCF= 9 NormRD= 0.000000227885 Uele= -15.489896137828 5260 SCF= 10 NormRD= 0.000000056455 Uele= -15.489896003309 5261 SCF= 11 NormRD= 0.000000010207 Uele= -15.489896104688 5262 SCF= 12 NormRD= 0.000000002219 Uele= -15.489896076520 5263 SCF= 13 NormRD= 0.000000000193 Uele= -15.489896081422 5264 SCF= 14 NormRD= 0.000000000045 Uele= -15.489896081289 5265 5266******************************************************* 5267 Total energy (Hartree) at MD =75 5268******************************************************* 5269 5270 Uele. -15.489896081289 5271 5272 Ukin. 41.117995963162 5273 UH0. -142.244100209921 5274 UH1. 0.224919347666 5275 Una. -44.916477148259 5276 Unl. 6.172473704555 5277 Uxc0. -8.000367452645 5278 Uxc1. -8.000367452645 5279 Ucore. 98.446005793890 5280 Uhub. 0.000000000000 5281 Ucs. 0.000000000000 5282 Uzs. 0.000000000000 5283 Uzo. 0.000000000000 5284 Uef. 0.000000000000 5285 UvdW 0.000000000000 5286 Utot. -57.199917454197 5287 5288 Note: 5289 5290 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5291 5292 Uene: band energy 5293 Ukin: kinetic energy 5294 UH0: electric part of screened Coulomb energy 5295 UH1: difference electron-electron Coulomb energy 5296 Una: neutral atom potential energy 5297 Unl: non-local potential energy 5298 Uxc0: exchange-correlation energy for alpha spin 5299 Uxc1: exchange-correlation energy for beta spin 5300 Ucore: core-core Coulomb energy 5301 Uhub: LDA+U energy 5302 Ucs: constraint energy for spin orientation 5303 Uzs: Zeeman term for spin magnetic moment 5304 Uzo: Zeeman term for orbital magnetic moment 5305 Uef: electric energy by electric field 5306 UvdW: semi-empirical vdW energy 5307 5308 (see also PRB 72, 045121(2005) for the energy contributions) 5309 5310 5311 5312 Chemical potential (Hartree) -0.117187500000 5313 5314*********************************************************** 5315*********************************************************** 5316 SCF history at MD=76 5317*********************************************************** 5318*********************************************************** 5319 5320 SCF= 1 NormRD= 1.000000000000 Uele= -15.490649309469 5321 SCF= 2 NormRD= 0.000089630511 Uele= -15.490583449531 5322 SCF= 3 NormRD= 0.000040808476 Uele= -15.490594263445 5323 SCF= 4 NormRD= 0.000024851182 Uele= -15.490602222504 5324 SCF= 5 NormRD= 0.000020570198 Uele= -15.490619489544 5325 SCF= 6 NormRD= 0.000011683011 Uele= -15.490611147959 5326 SCF= 7 NormRD= 0.000002084924 Uele= -15.490612889902 5327 SCF= 8 NormRD= 0.000000457169 Uele= -15.490614742538 5328 SCF= 9 NormRD= 0.000000083997 Uele= -15.490614551729 5329 SCF= 10 NormRD= 0.000000016060 Uele= -15.490614456056 5330 SCF= 11 NormRD= 0.000000007519 Uele= -15.490614500680 5331 SCF= 12 NormRD= 0.000000001490 Uele= -15.490614491646 5332 SCF= 13 NormRD= 0.000000000247 Uele= -15.490614490821 5333 5334******************************************************* 5335 Total energy (Hartree) at MD =76 5336******************************************************* 5337 5338 Uele. -15.490614490821 5339 5340 Ukin. 41.117851110178 5341 UH0. -142.248190909566 5342 UH1. 0.224902656114 5343 Una. -44.916427590480 5344 Unl. 6.172508580018 5345 Uxc0. -8.000370805449 5346 Uxc1. -8.000370805449 5347 Ucore. 98.450157985255 5348 Uhub. 0.000000000000 5349 Ucs. 0.000000000000 5350 Uzs. 0.000000000000 5351 Uzo. 0.000000000000 5352 Uef. 0.000000000000 5353 UvdW 0.000000000000 5354 Utot. -57.199939779380 5355 5356 Note: 5357 5358 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5359 5360 Uene: band energy 5361 Ukin: kinetic energy 5362 UH0: electric part of screened Coulomb energy 5363 UH1: difference electron-electron Coulomb energy 5364 Una: neutral atom potential energy 5365 Unl: non-local potential energy 5366 Uxc0: exchange-correlation energy for alpha spin 5367 Uxc1: exchange-correlation energy for beta spin 5368 Ucore: core-core Coulomb energy 5369 Uhub: LDA+U energy 5370 Ucs: constraint energy for spin orientation 5371 Uzs: Zeeman term for spin magnetic moment 5372 Uzo: Zeeman term for orbital magnetic moment 5373 Uef: electric energy by electric field 5374 UvdW: semi-empirical vdW energy 5375 5376 (see also PRB 72, 045121(2005) for the energy contributions) 5377 5378 5379 5380 Chemical potential (Hartree) -0.117187500000 5381 5382*********************************************************** 5383*********************************************************** 5384 SCF history at MD=77 5385*********************************************************** 5386*********************************************************** 5387 5388 SCF= 1 NormRD= 1.000000000000 Uele= -15.488730817144 5389 SCF= 2 NormRD= 0.000118282509 Uele= -15.488819013924 5390 SCF= 3 NormRD= 0.000057652921 Uele= -15.488793470163 5391 SCF= 4 NormRD= 0.000032396130 Uele= -15.488783892909 5392 SCF= 5 NormRD= 0.000014684798 Uele= -15.488787134390 5393 SCF= 6 NormRD= 0.000006443081 Uele= -15.488774918043 5394 SCF= 7 NormRD= 0.000003211664 Uele= -15.488775567234 5395 SCF= 8 NormRD= 0.000000818705 Uele= -15.488777108712 5396 SCF= 9 NormRD= 0.000000203509 Uele= -15.488777607783 5397 SCF= 10 NormRD= 0.000000054951 Uele= -15.488777177950 5398 SCF= 11 NormRD= 0.000000007947 Uele= -15.488777226665 5399 SCF= 12 NormRD= 0.000000001618 Uele= -15.488777244240 5400 SCF= 13 NormRD= 0.000000000248 Uele= -15.488777241550 5401 SCF= 14 NormRD= 0.000000000035 Uele= -15.488777242002 5402 5403******************************************************* 5404 Total energy (Hartree) at MD =77 5405******************************************************* 5406 5407 Uele. -15.488777242002 5408 5409 Ukin. 41.118179724182 5410 UH0. -142.235611067778 5411 UH1. 0.224945379730 5412 Una. -44.916600984973 5413 Unl. 6.172489324716 5414 Uxc0. -8.000362101357 5415 Uxc1. -8.000362101357 5416 Ucore. 98.437443611572 5417 Uhub. 0.000000000000 5418 Ucs. 0.000000000000 5419 Uzs. 0.000000000000 5420 Uzo. 0.000000000000 5421 Uef. 0.000000000000 5422 UvdW 0.000000000000 5423 Utot. -57.199878215265 5424 5425 Note: 5426 5427 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5428 5429 Uene: band energy 5430 Ukin: kinetic energy 5431 UH0: electric part of screened Coulomb energy 5432 UH1: difference electron-electron Coulomb energy 5433 Una: neutral atom potential energy 5434 Unl: non-local potential energy 5435 Uxc0: exchange-correlation energy for alpha spin 5436 Uxc1: exchange-correlation energy for beta spin 5437 Ucore: core-core Coulomb energy 5438 Uhub: LDA+U energy 5439 Ucs: constraint energy for spin orientation 5440 Uzs: Zeeman term for spin magnetic moment 5441 Uzo: Zeeman term for orbital magnetic moment 5442 Uef: electric energy by electric field 5443 UvdW: semi-empirical vdW energy 5444 5445 (see also PRB 72, 045121(2005) for the energy contributions) 5446 5447 5448 5449 Chemical potential (Hartree) -0.117187500000 5450 5451*********************************************************** 5452*********************************************************** 5453 SCF history at MD=78 5454*********************************************************** 5455*********************************************************** 5456 5457 SCF= 1 NormRD= 1.000000000000 Uele= -15.490897160709 5458 SCF= 2 NormRD= 0.000275939004 Uele= -15.491153403011 5459 SCF= 3 NormRD= 0.000099008753 Uele= -15.491110024823 5460 SCF= 4 NormRD= 0.000054812831 Uele= -15.491087738323 5461 SCF= 5 NormRD= 0.000051053561 Uele= -15.491061238318 5462 SCF= 6 NormRD= 0.000033489296 Uele= -15.491064667060 5463 SCF= 7 NormRD= 0.000003732690 Uele= -15.491055156051 5464 SCF= 8 NormRD= 0.000001353416 Uele= -15.491057525952 5465 SCF= 9 NormRD= 0.000000316698 Uele= -15.491058621080 5466 SCF= 10 NormRD= 0.000000080790 Uele= -15.491057819120 5467 SCF= 11 NormRD= 0.000000015742 Uele= -15.491057886860 5468 SCF= 12 NormRD= 0.000000003320 Uele= -15.491057919177 5469 SCF= 13 NormRD= 0.000000000329 Uele= -15.491057915082 5470 SCF= 14 NormRD= 0.000000000069 Uele= -15.491057915507 5471 5472******************************************************* 5473 Total energy (Hartree) at MD =78 5474******************************************************* 5475 5476 Uele. -15.491057915507 5477 5478 Ukin. 41.117854408061 5479 UH0. -142.257996123488 5480 UH1. 0.224881993673 5481 Una. -44.916155891083 5482 Unl. 6.172300324558 5483 Uxc0. -8.000367661052 5484 Uxc1. -8.000367661052 5485 Ucore. 98.459883589995 5486 Uhub. 0.000000000000 5487 Ucs. 0.000000000000 5488 Uzs. 0.000000000000 5489 Uzo. 0.000000000000 5490 Uef. 0.000000000000 5491 UvdW 0.000000000000 5492 Utot. -57.199967020388 5493 5494 Note: 5495 5496 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5497 5498 Uene: band energy 5499 Ukin: kinetic energy 5500 UH0: electric part of screened Coulomb energy 5501 UH1: difference electron-electron Coulomb energy 5502 Una: neutral atom potential energy 5503 Unl: non-local potential energy 5504 Uxc0: exchange-correlation energy for alpha spin 5505 Uxc1: exchange-correlation energy for beta spin 5506 Ucore: core-core Coulomb energy 5507 Uhub: LDA+U energy 5508 Ucs: constraint energy for spin orientation 5509 Uzs: Zeeman term for spin magnetic moment 5510 Uzo: Zeeman term for orbital magnetic moment 5511 Uef: electric energy by electric field 5512 UvdW: semi-empirical vdW energy 5513 5514 (see also PRB 72, 045121(2005) for the energy contributions) 5515 5516 5517 5518 Chemical potential (Hartree) -0.117187500000 5519 5520*********************************************************** 5521*********************************************************** 5522 SCF history at MD=79 5523*********************************************************** 5524*********************************************************** 5525 5526 SCF= 1 NormRD= 1.000000000000 Uele= -15.492412618534 5527 SCF= 2 NormRD= 0.000352789382 Uele= -15.492776682007 5528 SCF= 3 NormRD= 0.000090679606 Uele= -15.492717976132 5529 SCF= 4 NormRD= 0.000050499364 Uele= -15.492680416492 5530 SCF= 5 NormRD= 0.000060435871 Uele= -15.492599598007 5531 SCF= 6 NormRD= 0.000027020348 Uele= -15.492633266612 5532 SCF= 7 NormRD= 0.000004208239 Uele= -15.492625720095 5533 SCF= 8 NormRD= 0.000001103781 Uele= -15.492622241393 5534 SCF= 9 NormRD= 0.000000299836 Uele= -15.492622614854 5535 SCF= 10 NormRD= 0.000000069405 Uele= -15.492622560692 5536 SCF= 11 NormRD= 0.000000018479 Uele= -15.492622719123 5537 SCF= 12 NormRD= 0.000000002329 Uele= -15.492622675642 5538 SCF= 13 NormRD= 0.000000000230 Uele= -15.492622678734 5539 SCF= 14 NormRD= 0.000000000034 Uele= -15.492622678934 5540 5541******************************************************* 5542 Total energy (Hartree) at MD =79 5543******************************************************* 5544 5545 Uele. -15.492622678934 5546 5547 Ukin. 41.117458064055 5548 UH0. -142.269368069220 5549 UH1. 0.224839166861 5550 Una. -44.915800208830 5551 Unl. 6.172294074062 5552 Uxc0. -8.000360172974 5553 Uxc1. -8.000360172974 5554 Ucore. 98.471274554449 5555 Uhub. 0.000000000000 5556 Ucs. 0.000000000000 5557 Uzs. 0.000000000000 5558 Uzo. 0.000000000000 5559 Uef. 0.000000000000 5560 UvdW 0.000000000000 5561 Utot. -57.200022764571 5562 5563 Note: 5564 5565 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5566 5567 Uene: band energy 5568 Ukin: kinetic energy 5569 UH0: electric part of screened Coulomb energy 5570 UH1: difference electron-electron Coulomb energy 5571 Una: neutral atom potential energy 5572 Unl: non-local potential energy 5573 Uxc0: exchange-correlation energy for alpha spin 5574 Uxc1: exchange-correlation energy for beta spin 5575 Ucore: core-core Coulomb energy 5576 Uhub: LDA+U energy 5577 Ucs: constraint energy for spin orientation 5578 Uzs: Zeeman term for spin magnetic moment 5579 Uzo: Zeeman term for orbital magnetic moment 5580 Uef: electric energy by electric field 5581 UvdW: semi-empirical vdW energy 5582 5583 (see also PRB 72, 045121(2005) for the energy contributions) 5584 5585 5586 5587 Chemical potential (Hartree) -0.117187500000 5588 5589*********************************************************** 5590*********************************************************** 5591 SCF history at MD=80 5592*********************************************************** 5593*********************************************************** 5594 5595 SCF= 1 NormRD= 1.000000000000 Uele= -15.491957918236 5596 SCF= 2 NormRD= 0.000276595760 Uele= -15.492096906163 5597 SCF= 3 NormRD= 0.000059726863 Uele= -15.492082683661 5598 SCF= 4 NormRD= 0.000034498586 Uele= -15.492069052502 5599 SCF= 5 NormRD= 0.000041819387 Uele= -15.492032422074 5600 SCF= 6 NormRD= 0.000014853138 Uele= -15.492051489052 5601 SCF= 7 NormRD= 0.000002706808 Uele= -15.492045391230 5602 SCF= 8 NormRD= 0.000000691835 Uele= -15.492044383203 5603 SCF= 9 NormRD= 0.000000156484 Uele= -15.492044450469 5604 SCF= 10 NormRD= 0.000000052456 Uele= -15.492044484045 5605 SCF= 11 NormRD= 0.000000013549 Uele= -15.492044562924 5606 SCF= 12 NormRD= 0.000000002526 Uele= -15.492044524629 5607 SCF= 13 NormRD= 0.000000000169 Uele= -15.492044529644 5608 SCF= 14 NormRD= 0.000000000030 Uele= -15.492044529677 5609 5610******************************************************* 5611 Total energy (Hartree) at MD =80 5612******************************************************* 5613 5614 Uele. -15.492044529677 5615 5616 Ukin. 41.117770585863 5617 UH0. -142.268305489983 5618 UH1. 0.224853387574 5619 Una. -44.916018704828 5620 Unl. 6.172195588840 5621 Uxc0. -8.000373460090 5622 Uxc1. -8.000373460090 5623 Ucore. 98.470245302387 5624 Uhub. 0.000000000000 5625 Ucs. 0.000000000000 5626 Uzs. 0.000000000000 5627 Uzo. 0.000000000000 5628 Uef. 0.000000000000 5629 UvdW 0.000000000000 5630 Utot. -57.200006250327 5631 5632 Note: 5633 5634 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5635 5636 Uene: band energy 5637 Ukin: kinetic energy 5638 UH0: electric part of screened Coulomb energy 5639 UH1: difference electron-electron Coulomb energy 5640 Una: neutral atom potential energy 5641 Unl: non-local potential energy 5642 Uxc0: exchange-correlation energy for alpha spin 5643 Uxc1: exchange-correlation energy for beta spin 5644 Ucore: core-core Coulomb energy 5645 Uhub: LDA+U energy 5646 Ucs: constraint energy for spin orientation 5647 Uzs: Zeeman term for spin magnetic moment 5648 Uzo: Zeeman term for orbital magnetic moment 5649 Uef: electric energy by electric field 5650 UvdW: semi-empirical vdW energy 5651 5652 (see also PRB 72, 045121(2005) for the energy contributions) 5653 5654 5655 5656 Chemical potential (Hartree) -0.117187500000 5657 5658*********************************************************** 5659*********************************************************** 5660 SCF history at MD=81 5661*********************************************************** 5662*********************************************************** 5663 5664 SCF= 1 NormRD= 1.000000000000 Uele= -15.491900621987 5665 SCF= 2 NormRD= 0.000131339131 Uele= -15.491620064193 5666 SCF= 3 NormRD= 0.000042110341 Uele= -15.491683040746 5667 SCF= 4 NormRD= 0.000024819356 Uele= -15.491713945027 5668 SCF= 5 NormRD= 0.000030511146 Uele= -15.491760498891 5669 SCF= 6 NormRD= 0.000010843024 Uele= -15.491746088598 5670 SCF= 7 NormRD= 0.000001800354 Uele= -15.491753453153 5671 SCF= 8 NormRD= 0.000000481586 Uele= -15.491755241154 5672 SCF= 9 NormRD= 0.000000126714 Uele= -15.491755031882 5673 SCF= 10 NormRD= 0.000000046777 Uele= -15.491754998947 5674 SCF= 11 NormRD= 0.000000006629 Uele= -15.491754986467 5675 SCF= 12 NormRD= 0.000000001015 Uele= -15.491755001191 5676 SCF= 13 NormRD= 0.000000000167 Uele= -15.491755000077 5677 SCF= 14 NormRD= 0.000000000023 Uele= -15.491755000284 5678 5679******************************************************* 5680 Total energy (Hartree) at MD =81 5681******************************************************* 5682 5683 Uele. -15.491755000284 5684 5685 Ukin. 41.118370350012 5686 UH0. -142.269863053476 5687 UH1. 0.224864159464 5688 Una. -44.916673890643 5689 Unl. 6.172063625791 5690 Uxc0. -8.000421600536 5691 Uxc1. -8.000421600536 5692 Ucore. 98.472085840002 5693 Uhub. 0.000000000000 5694 Ucs. 0.000000000000 5695 Uzs. 0.000000000000 5696 Uzo. 0.000000000000 5697 Uef. 0.000000000000 5698 UvdW 0.000000000000 5699 Utot. -57.199996169923 5700 5701 Note: 5702 5703 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5704 5705 Uene: band energy 5706 Ukin: kinetic energy 5707 UH0: electric part of screened Coulomb energy 5708 UH1: difference electron-electron Coulomb energy 5709 Una: neutral atom potential energy 5710 Unl: non-local potential energy 5711 Uxc0: exchange-correlation energy for alpha spin 5712 Uxc1: exchange-correlation energy for beta spin 5713 Ucore: core-core Coulomb energy 5714 Uhub: LDA+U energy 5715 Ucs: constraint energy for spin orientation 5716 Uzs: Zeeman term for spin magnetic moment 5717 Uzo: Zeeman term for orbital magnetic moment 5718 Uef: electric energy by electric field 5719 UvdW: semi-empirical vdW energy 5720 5721 (see also PRB 72, 045121(2005) for the energy contributions) 5722 5723 5724 5725 Chemical potential (Hartree) -0.117187500000 5726 5727*********************************************************** 5728*********************************************************** 5729 SCF history at MD=82 5730*********************************************************** 5731*********************************************************** 5732 5733 SCF= 1 NormRD= 1.000000000000 Uele= -15.491784430020 5734 SCF= 2 NormRD= 0.000126352141 Uele= -15.491538300783 5735 SCF= 3 NormRD= 0.000038717429 Uele= -15.491591316327 5736 SCF= 4 NormRD= 0.000023033804 Uele= -15.491617765869 5737 SCF= 5 NormRD= 0.000029541865 Uele= -15.491661650314 5738 SCF= 6 NormRD= 0.000009476267 Uele= -15.491647108098 5739 SCF= 7 NormRD= 0.000001903518 Uele= -15.491653386568 5740 SCF= 8 NormRD= 0.000000417016 Uele= -15.491655166392 5741 SCF= 9 NormRD= 0.000000103661 Uele= -15.491654919150 5742 SCF= 10 NormRD= 0.000000043915 Uele= -15.491654911970 5743 SCF= 11 NormRD= 0.000000006653 Uele= -15.491654885380 5744 SCF= 12 NormRD= 0.000000000972 Uele= -15.491654900865 5745 SCF= 13 NormRD= 0.000000000151 Uele= -15.491654899984 5746 5747******************************************************* 5748 Total energy (Hartree) at MD =82 5749******************************************************* 5750 5751 Uele. -15.491654899984 5752 5753 Ukin. 41.118253150712 5754 UH0. -142.267534836808 5755 UH1. 0.224867061085 5756 Una. -44.916568840500 5757 Unl. 6.172119312781 5758 Uxc0. -8.000410785497 5759 Uxc1. -8.000410785497 5760 Ucore. 98.469694260601 5761 Uhub. 0.000000000000 5762 Ucs. 0.000000000000 5763 Uzs. 0.000000000000 5764 Uzo. 0.000000000000 5765 Uef. 0.000000000000 5766 UvdW 0.000000000000 5767 Utot. -57.199991463121 5768 5769 Note: 5770 5771 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5772 5773 Uene: band energy 5774 Ukin: kinetic energy 5775 UH0: electric part of screened Coulomb energy 5776 UH1: difference electron-electron Coulomb energy 5777 Una: neutral atom potential energy 5778 Unl: non-local potential energy 5779 Uxc0: exchange-correlation energy for alpha spin 5780 Uxc1: exchange-correlation energy for beta spin 5781 Ucore: core-core Coulomb energy 5782 Uhub: LDA+U energy 5783 Ucs: constraint energy for spin orientation 5784 Uzs: Zeeman term for spin magnetic moment 5785 Uzo: Zeeman term for orbital magnetic moment 5786 Uef: electric energy by electric field 5787 UvdW: semi-empirical vdW energy 5788 5789 (see also PRB 72, 045121(2005) for the energy contributions) 5790 5791 5792 5793 Chemical potential (Hartree) -0.117187500000 5794 5795*********************************************************** 5796*********************************************************** 5797 SCF history at MD=83 5798*********************************************************** 5799*********************************************************** 5800 5801 SCF= 1 NormRD= 1.000000000000 Uele= -15.484737116196 5802 SCF= 2 NormRD= 0.011956931668 Uele= -15.490074972767 5803 SCF= 3 NormRD= 0.007535438289 Uele= -15.488308364162 5804 SCF= 4 NormRD= 0.005074069605 Uele= -15.487634281276 5805 SCF= 5 NormRD= 0.002902269669 Uele= -15.489362349229 5806 SCF= 6 NormRD= 0.001163517240 Uele= -15.487226623386 5807 SCF= 7 NormRD= 0.000438556639 Uele= -15.487083428639 5808 SCF= 8 NormRD= 0.000062093562 Uele= -15.487430197551 5809 SCF= 9 NormRD= 0.000020019582 Uele= -15.487354263305 5810 SCF= 10 NormRD= 0.000005785413 Uele= -15.487351700713 5811 SCF= 11 NormRD= 0.000001935381 Uele= -15.487358007209 5812 SCF= 12 NormRD= 0.000000150911 Uele= -15.487357472417 5813 SCF= 13 NormRD= 0.000000039010 Uele= -15.487357236143 5814 SCF= 14 NormRD= 0.000000006933 Uele= -15.487357323247 5815 SCF= 15 NormRD= 0.000000000886 Uele= -15.487357307865 5816 SCF= 16 NormRD= 0.000000000177 Uele= -15.487357309170 5817 SCF= 17 NormRD= 0.000000000259 Uele= -15.487357308933 5818 5819******************************************************* 5820 Total energy (Hartree) at MD =83 5821******************************************************* 5822 5823 Uele. -15.487357308933 5824 5825 Ukin. 41.115386092872 5826 UH0. -142.201140428005 5827 UH1. 0.224969421143 5828 Una. -44.913595081971 5829 Unl. 6.173396307714 5830 Uxc0. -8.000085010132 5831 Uxc1. -8.000085010132 5832 Ucore. 98.401338386500 5833 Uhub. 0.000000000000 5834 Ucs. 0.000000000000 5835 Uzs. 0.000000000000 5836 Uzo. 0.000000000000 5837 Uef. 0.000000000000 5838 UvdW 0.000000000000 5839 Utot. -57.199815322011 5840 5841 Note: 5842 5843 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5844 5845 Uene: band energy 5846 Ukin: kinetic energy 5847 UH0: electric part of screened Coulomb energy 5848 UH1: difference electron-electron Coulomb energy 5849 Una: neutral atom potential energy 5850 Unl: non-local potential energy 5851 Uxc0: exchange-correlation energy for alpha spin 5852 Uxc1: exchange-correlation energy for beta spin 5853 Ucore: core-core Coulomb energy 5854 Uhub: LDA+U energy 5855 Ucs: constraint energy for spin orientation 5856 Uzs: Zeeman term for spin magnetic moment 5857 Uzo: Zeeman term for orbital magnetic moment 5858 Uef: electric energy by electric field 5859 UvdW: semi-empirical vdW energy 5860 5861 (see also PRB 72, 045121(2005) for the energy contributions) 5862 5863 5864 5865 Chemical potential (Hartree) -0.117187500000 5866 5867*********************************************************** 5868*********************************************************** 5869 SCF history at MD=84 5870*********************************************************** 5871*********************************************************** 5872 5873 SCF= 1 NormRD= 1.000000000000 Uele= -15.491951386484 5874 SCF= 2 NormRD= 0.009960875670 Uele= -15.491938377321 5875 SCF= 3 NormRD= 0.006661284354 Uele= -15.492049628363 5876 SCF= 4 NormRD= 0.004600655753 Uele= -15.491976830907 5877 SCF= 5 NormRD= 0.001861495396 Uele= -15.490870924769 5878 SCF= 6 NormRD= 0.000927432757 Uele= -15.491851596776 5879 SCF= 7 NormRD= 0.000350409484 Uele= -15.491849105967 5880 SCF= 8 NormRD= 0.000044139985 Uele= -15.491570041858 5881 SCF= 9 NormRD= 0.000016194719 Uele= -15.491651027379 5882 SCF= 10 NormRD= 0.000004611154 Uele= -15.491642472171 5883 SCF= 11 NormRD= 0.000001739561 Uele= -15.491637788513 5884 SCF= 12 NormRD= 0.000000169366 Uele= -15.491638581104 5885 SCF= 13 NormRD= 0.000000036282 Uele= -15.491638822329 5886 SCF= 14 NormRD= 0.000000006976 Uele= -15.491638736995 5887 SCF= 15 NormRD= 0.000000000740 Uele= -15.491638747342 5888 SCF= 16 NormRD= 0.000000000287 Uele= -15.491638746509 5889 5890******************************************************* 5891 Total energy (Hartree) at MD =84 5892******************************************************* 5893 5894 Uele. -15.491638746509 5895 5896 Ukin. 41.115817608343 5897 UH0. -142.245472485263 5898 UH1. 0.224862684925 5899 Una. -44.914077611771 5900 Unl. 6.172888227042 5901 Uxc0. -8.000204067904 5902 Uxc1. -8.000204067904 5903 Ucore. 98.446411011087 5904 Uhub. 0.000000000000 5905 Ucs. 0.000000000000 5906 Uzs. 0.000000000000 5907 Uzo. 0.000000000000 5908 Uef. 0.000000000000 5909 UvdW 0.000000000000 5910 Utot. -57.199978701445 5911 5912 Note: 5913 5914 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5915 5916 Uene: band energy 5917 Ukin: kinetic energy 5918 UH0: electric part of screened Coulomb energy 5919 UH1: difference electron-electron Coulomb energy 5920 Una: neutral atom potential energy 5921 Unl: non-local potential energy 5922 Uxc0: exchange-correlation energy for alpha spin 5923 Uxc1: exchange-correlation energy for beta spin 5924 Ucore: core-core Coulomb energy 5925 Uhub: LDA+U energy 5926 Ucs: constraint energy for spin orientation 5927 Uzs: Zeeman term for spin magnetic moment 5928 Uzo: Zeeman term for orbital magnetic moment 5929 Uef: electric energy by electric field 5930 UvdW: semi-empirical vdW energy 5931 5932 (see also PRB 72, 045121(2005) for the energy contributions) 5933 5934 5935 5936 Chemical potential (Hartree) -0.117187500000 5937 5938*********************************************************** 5939*********************************************************** 5940 SCF history at MD=85 5941*********************************************************** 5942*********************************************************** 5943 5944 SCF= 1 NormRD= 1.000000000000 Uele= -15.492189753490 5945 SCF= 2 NormRD= 0.000247561173 Uele= -15.492508855918 5946 SCF= 3 NormRD= 0.000069956102 Uele= -15.492458698200 5947 SCF= 4 NormRD= 0.000041152659 Uele= -15.492426467104 5948 SCF= 5 NormRD= 0.000049359195 Uele= -15.492356881629 5949 SCF= 6 NormRD= 0.000022014843 Uele= -15.492384858784 5950 SCF= 7 NormRD= 0.000003577599 Uele= -15.492377954919 5951 SCF= 8 NormRD= 0.000000826269 Uele= -15.492374527308 5952 SCF= 9 NormRD= 0.000000242554 Uele= -15.492374939848 5953 SCF= 10 NormRD= 0.000000057542 Uele= -15.492374935217 5954 SCF= 11 NormRD= 0.000000017550 Uele= -15.492375049633 5955 SCF= 12 NormRD= 0.000000002609 Uele= -15.492375012616 5956 SCF= 13 NormRD= 0.000000000232 Uele= -15.492375017249 5957 SCF= 14 NormRD= 0.000000000064 Uele= -15.492375017111 5958 5959******************************************************* 5960 Total energy (Hartree) at MD =85 5961******************************************************* 5962 5963 Uele. -15.492375017111 5964 5965 Ukin. 41.118868674757 5966 UH0. -142.281441138696 5967 UH1. 0.224846494276 5968 Una. -44.917114800048 5969 Unl. 6.171804842554 5970 Uxc0. -8.000471852806 5971 Uxc1. -8.000471852806 5972 Ucore. 98.483956027643 5973 Uhub. 0.000000000000 5974 Ucs. 0.000000000000 5975 Uzs. 0.000000000000 5976 Uzo. 0.000000000000 5977 Uef. 0.000000000000 5978 UvdW 0.000000000000 5979 Utot. -57.200023605127 5980 5981 Note: 5982 5983 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5984 5985 Uene: band energy 5986 Ukin: kinetic energy 5987 UH0: electric part of screened Coulomb energy 5988 UH1: difference electron-electron Coulomb energy 5989 Una: neutral atom potential energy 5990 Unl: non-local potential energy 5991 Uxc0: exchange-correlation energy for alpha spin 5992 Uxc1: exchange-correlation energy for beta spin 5993 Ucore: core-core Coulomb energy 5994 Uhub: LDA+U energy 5995 Ucs: constraint energy for spin orientation 5996 Uzs: Zeeman term for spin magnetic moment 5997 Uzo: Zeeman term for orbital magnetic moment 5998 Uef: electric energy by electric field 5999 UvdW: semi-empirical vdW energy 6000 6001 (see also PRB 72, 045121(2005) for the energy contributions) 6002 6003 6004 6005 Chemical potential (Hartree) -0.117187500000 6006 6007*********************************************************** 6008*********************************************************** 6009 SCF history at MD=86 6010*********************************************************** 6011*********************************************************** 6012 6013 SCF= 1 NormRD= 1.000000000000 Uele= -15.492721685957 6014 SCF= 2 NormRD= 0.000115262257 Uele= -15.492620381794 6015 SCF= 3 NormRD= 0.000038650121 Uele= -15.492651771866 6016 SCF= 4 NormRD= 0.000024966355 Uele= -15.492665825449 6017 SCF= 5 NormRD= 0.000034184795 Uele= -15.492678719747 6018 SCF= 6 NormRD= 0.000009751033 Uele= -15.492673011342 6019 SCF= 7 NormRD= 0.000001501098 Uele= -15.492679857988 6020 SCF= 8 NormRD= 0.000000506585 Uele= -15.492681016060 6021 SCF= 9 NormRD= 0.000000135479 Uele= -15.492680649409 6022 SCF= 10 NormRD= 0.000000048373 Uele= -15.492680734860 6023 SCF= 11 NormRD= 0.000000007009 Uele= -15.492680700780 6024 SCF= 12 NormRD= 0.000000001048 Uele= -15.492680714604 6025 SCF= 13 NormRD= 0.000000000252 Uele= -15.492680712433 6026 SCF= 14 NormRD= 0.000000000036 Uele= -15.492680712999 6027 6028******************************************************* 6029 Total energy (Hartree) at MD =86 6030******************************************************* 6031 6032 Uele. -15.492680712999 6033 6034 Ukin. 41.118851974072 6035 UH0. -142.282793220871 6036 UH1. 0.224839940957 6037 Una. -44.917154715709 6038 Unl. 6.171818119930 6039 Uxc0. -8.000479221379 6040 Uxc1. -8.000479221379 6041 Ucore. 98.485363285984 6042 Uhub. 0.000000000000 6043 Ucs. 0.000000000000 6044 Uzs. 0.000000000000 6045 Uzo. 0.000000000000 6046 Uef. 0.000000000000 6047 UvdW 0.000000000000 6048 Utot. -57.200033058394 6049 6050 Note: 6051 6052 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6053 6054 Uene: band energy 6055 Ukin: kinetic energy 6056 UH0: electric part of screened Coulomb energy 6057 UH1: difference electron-electron Coulomb energy 6058 Una: neutral atom potential energy 6059 Unl: non-local potential energy 6060 Uxc0: exchange-correlation energy for alpha spin 6061 Uxc1: exchange-correlation energy for beta spin 6062 Ucore: core-core Coulomb energy 6063 Uhub: LDA+U energy 6064 Ucs: constraint energy for spin orientation 6065 Uzs: Zeeman term for spin magnetic moment 6066 Uzo: Zeeman term for orbital magnetic moment 6067 Uef: electric energy by electric field 6068 UvdW: semi-empirical vdW energy 6069 6070 (see also PRB 72, 045121(2005) for the energy contributions) 6071 6072 6073 6074 Chemical potential (Hartree) -0.117187500000 6075 6076*********************************************************** 6077*********************************************************** 6078 SCF history at MD=87 6079*********************************************************** 6080*********************************************************** 6081 6082 SCF= 1 NormRD= 1.000000000000 Uele= -15.491769857281 6083 SCF= 2 NormRD= 0.000061894584 Uele= -15.491545167438 6084 SCF= 3 NormRD= 0.000031788858 Uele= -15.491592763328 6085 SCF= 4 NormRD= 0.000020354510 Uele= -15.491617889037 6086 SCF= 5 NormRD= 0.000017466525 Uele= -15.491645641391 6087 SCF= 6 NormRD= 0.000008082723 Uele= -15.491647543337 6088 SCF= 7 NormRD= 0.000001700572 Uele= -15.491652116243 6089 SCF= 8 NormRD= 0.000000364728 Uele= -15.491653139901 6090 SCF= 9 NormRD= 0.000000103158 Uele= -15.491652877456 6091 SCF= 10 NormRD= 0.000000036900 Uele= -15.491652858940 6092 SCF= 11 NormRD= 0.000000006281 Uele= -15.491652864746 6093 SCF= 12 NormRD= 0.000000000968 Uele= -15.491652876021 6094 SCF= 13 NormRD= 0.000000000190 Uele= -15.491652875017 6095 SCF= 14 NormRD= 0.000000000027 Uele= -15.491652875233 6096 6097******************************************************* 6098 Total energy (Hartree) at MD =87 6099******************************************************* 6100 6101 Uele. -15.491652875233 6102 6103 Ukin. 41.118981704044 6104 UH0. -142.276834326210 6105 UH1. 0.224864767657 6106 Una. -44.917194477436 6107 Unl. 6.171812977484 6108 Uxc0. -8.000465531151 6109 Uxc1. -8.000465531151 6110 Ucore. 98.479302182525 6111 Uhub. 0.000000000000 6112 Ucs. 0.000000000000 6113 Uzs. 0.000000000000 6114 Uzo. 0.000000000000 6115 Uef. 0.000000000000 6116 UvdW 0.000000000000 6117 Utot. -57.199998234240 6118 6119 Note: 6120 6121 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6122 6123 Uene: band energy 6124 Ukin: kinetic energy 6125 UH0: electric part of screened Coulomb energy 6126 UH1: difference electron-electron Coulomb energy 6127 Una: neutral atom potential energy 6128 Unl: non-local potential energy 6129 Uxc0: exchange-correlation energy for alpha spin 6130 Uxc1: exchange-correlation energy for beta spin 6131 Ucore: core-core Coulomb energy 6132 Uhub: LDA+U energy 6133 Ucs: constraint energy for spin orientation 6134 Uzs: Zeeman term for spin magnetic moment 6135 Uzo: Zeeman term for orbital magnetic moment 6136 Uef: electric energy by electric field 6137 UvdW: semi-empirical vdW energy 6138 6139 (see also PRB 72, 045121(2005) for the energy contributions) 6140 6141 6142 6143 Chemical potential (Hartree) -0.117187500000 6144 6145*********************************************************** 6146*********************************************************** 6147 SCF history at MD=88 6148*********************************************************** 6149*********************************************************** 6150 6151 SCF= 1 NormRD= 1.000000000000 Uele= -15.487335254356 6152 SCF= 2 NormRD= 0.000581239767 Uele= -15.488620964172 6153 SCF= 3 NormRD= 0.000181629572 Uele= -15.488357972576 6154 SCF= 4 NormRD= 0.000097195230 Uele= -15.488210496040 6155 SCF= 5 NormRD= 0.000104456360 Uele= -15.487941568569 6156 SCF= 6 NormRD= 0.000050415751 Uele= -15.488027792849 6157 SCF= 7 NormRD= 0.000009273620 Uele= -15.488018839001 6158 SCF= 8 NormRD= 0.000002535810 Uele= -15.488007191230 6159 SCF= 9 NormRD= 0.000000485766 Uele= -15.488008489670 6160 SCF= 10 NormRD= 0.000000090585 Uele= -15.488008695809 6161 SCF= 11 NormRD= 0.000000036611 Uele= -15.488008861877 6162 SCF= 12 NormRD= 0.000000004830 Uele= -15.488008818061 6163 SCF= 13 NormRD= 0.000000000339 Uele= -15.488008823061 6164 SCF= 14 NormRD= 0.000000000076 Uele= -15.488008823357 6165 6166******************************************************* 6167 Total energy (Hartree) at MD =88 6168******************************************************* 6169 6170 Uele. -15.488008823357 6171 6172 Ukin. 41.118802691761 6173 UH0. -142.253478088541 6174 UH1. 0.224940697387 6175 Una. -44.916503451593 6176 Unl. 6.171870407447 6177 Uxc0. -8.000350349885 6178 Uxc1. -8.000350349885 6179 Ucore. 98.455188801937 6180 Uhub. 0.000000000000 6181 Ucs. 0.000000000000 6182 Uzs. 0.000000000000 6183 Uzo. 0.000000000000 6184 Uef. 0.000000000000 6185 UvdW 0.000000000000 6186 Utot. -57.199879641372 6187 6188 Note: 6189 6190 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6191 6192 Uene: band energy 6193 Ukin: kinetic energy 6194 UH0: electric part of screened Coulomb energy 6195 UH1: difference electron-electron Coulomb energy 6196 Una: neutral atom potential energy 6197 Unl: non-local potential energy 6198 Uxc0: exchange-correlation energy for alpha spin 6199 Uxc1: exchange-correlation energy for beta spin 6200 Ucore: core-core Coulomb energy 6201 Uhub: LDA+U energy 6202 Ucs: constraint energy for spin orientation 6203 Uzs: Zeeman term for spin magnetic moment 6204 Uzo: Zeeman term for orbital magnetic moment 6205 Uef: electric energy by electric field 6206 UvdW: semi-empirical vdW energy 6207 6208 (see also PRB 72, 045121(2005) for the energy contributions) 6209 6210 6211 6212 Chemical potential (Hartree) -0.117187500000 6213 6214*********************************************************** 6215*********************************************************** 6216 SCF history at MD=89 6217*********************************************************** 6218*********************************************************** 6219 6220 SCF= 1 NormRD= 1.000000000000 Uele= -15.489347117249 6221 SCF= 2 NormRD= 0.001346901071 Uele= -15.492208709139 6222 SCF= 3 NormRD= 0.000391523832 Uele= -15.491628369175 6223 SCF= 4 NormRD= 0.000204177706 Uele= -15.491300553100 6224 SCF= 5 NormRD= 0.000233183759 Uele= -15.490677896167 6225 SCF= 6 NormRD= 0.000097276566 Uele= -15.490882109137 6226 SCF= 7 NormRD= 0.000019914436 Uele= -15.490871028616 6227 SCF= 8 NormRD= 0.000005349800 Uele= -15.490846111122 6228 SCF= 9 NormRD= 0.000000928544 Uele= -15.490848716845 6229 SCF= 10 NormRD= 0.000000166989 Uele= -15.490849114411 6230 SCF= 11 NormRD= 0.000000070654 Uele= -15.490849410882 6231 SCF= 12 NormRD= 0.000000009130 Uele= -15.490849330706 6232 SCF= 13 NormRD= 0.000000000785 Uele= -15.490849340020 6233 SCF= 14 NormRD= 0.000000000158 Uele= -15.490849340898 6234 6235******************************************************* 6236 Total energy (Hartree) at MD =89 6237******************************************************* 6238 6239 Uele. -15.490849340898 6240 6241 Ukin. 41.118590545669 6242 UH0. -142.275558596520 6243 UH1. 0.224867334441 6244 Una. -44.916352212427 6245 Unl. 6.171730132976 6246 Uxc0. -8.000394562248 6247 Uxc1. -8.000394562248 6248 Ucore. 98.477530656649 6249 Uhub. 0.000000000000 6250 Ucs. 0.000000000000 6251 Uzs. 0.000000000000 6252 Uzo. 0.000000000000 6253 Uef. 0.000000000000 6254 UvdW 0.000000000000 6255 Utot. -57.199981263708 6256 6257 Note: 6258 6259 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6260 6261 Uene: band energy 6262 Ukin: kinetic energy 6263 UH0: electric part of screened Coulomb energy 6264 UH1: difference electron-electron Coulomb energy 6265 Una: neutral atom potential energy 6266 Unl: non-local potential energy 6267 Uxc0: exchange-correlation energy for alpha spin 6268 Uxc1: exchange-correlation energy for beta spin 6269 Ucore: core-core Coulomb energy 6270 Uhub: LDA+U energy 6271 Ucs: constraint energy for spin orientation 6272 Uzs: Zeeman term for spin magnetic moment 6273 Uzo: Zeeman term for orbital magnetic moment 6274 Uef: electric energy by electric field 6275 UvdW: semi-empirical vdW energy 6276 6277 (see also PRB 72, 045121(2005) for the energy contributions) 6278 6279 6280 6281 Chemical potential (Hartree) -0.117187500000 6282 6283*********************************************************** 6284*********************************************************** 6285 SCF history at MD=90 6286*********************************************************** 6287*********************************************************** 6288 6289 SCF= 1 NormRD= 1.000000000000 Uele= -15.492674758719 6290 SCF= 2 NormRD= 0.000094499607 Uele= -15.492830283579 6291 SCF= 3 NormRD= 0.000038859537 Uele= -15.492799215968 6292 SCF= 4 NormRD= 0.000022282280 Uele= -15.492781922037 6293 SCF= 5 NormRD= 0.000018502798 Uele= -15.492754255705 6294 SCF= 6 NormRD= 0.000012866555 Uele= -15.492760708013 6295 SCF= 7 NormRD= 0.000001885054 Uele= -15.492758207700 6296 SCF= 8 NormRD= 0.000000460811 Uele= -15.492757206931 6297 SCF= 9 NormRD= 0.000000136542 Uele= -15.492757318631 6298 SCF= 10 NormRD= 0.000000035184 Uele= -15.492757258548 6299 SCF= 11 NormRD= 0.000000007200 Uele= -15.492757322297 6300 SCF= 12 NormRD= 0.000000001302 Uele= -15.492757304113 6301 SCF= 13 NormRD= 0.000000000178 Uele= -15.492757306971 6302 SCF= 14 NormRD= 0.000000000032 Uele= -15.492757306749 6303 6304******************************************************* 6305 Total energy (Hartree) at MD =90 6306******************************************************* 6307 6308 Uele. -15.492757306749 6309 6310 Ukin. 41.119279863473 6311 UH0. -142.280239847716 6312 UH1. 0.224850766217 6313 Una. -44.917899222936 6314 Unl. 6.171875669179 6315 Uxc0. -8.000534329123 6316 Uxc1. -8.000534329123 6317 Ucore. 98.483174370940 6318 Uhub. 0.000000000000 6319 Ucs. 0.000000000000 6320 Uzs. 0.000000000000 6321 Uzo. 0.000000000000 6322 Uef. 0.000000000000 6323 UvdW 0.000000000000 6324 Utot. -57.200027059090 6325 6326 Note: 6327 6328 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6329 6330 Uene: band energy 6331 Ukin: kinetic energy 6332 UH0: electric part of screened Coulomb energy 6333 UH1: difference electron-electron Coulomb energy 6334 Una: neutral atom potential energy 6335 Unl: non-local potential energy 6336 Uxc0: exchange-correlation energy for alpha spin 6337 Uxc1: exchange-correlation energy for beta spin 6338 Ucore: core-core Coulomb energy 6339 Uhub: LDA+U energy 6340 Ucs: constraint energy for spin orientation 6341 Uzs: Zeeman term for spin magnetic moment 6342 Uzo: Zeeman term for orbital magnetic moment 6343 Uef: electric energy by electric field 6344 UvdW: semi-empirical vdW energy 6345 6346 (see also PRB 72, 045121(2005) for the energy contributions) 6347 6348 6349 6350 Chemical potential (Hartree) -0.117187500000 6351 6352*********************************************************** 6353*********************************************************** 6354 SCF history at MD=91 6355*********************************************************** 6356*********************************************************** 6357 6358 SCF= 1 NormRD= 1.000000000000 Uele= -15.492580663297 6359 SCF= 2 NormRD= 0.000094242830 Uele= -15.492355089995 6360 SCF= 3 NormRD= 0.000029110472 Uele= -15.492402581059 6361 SCF= 4 NormRD= 0.000016463293 Uele= -15.492429041903 6362 SCF= 5 NormRD= 0.000019476178 Uele= -15.492473950508 6363 SCF= 6 NormRD= 0.000007616781 Uele= -15.492457582947 6364 SCF= 7 NormRD= 0.000001227875 Uele= -15.492462782422 6365 SCF= 8 NormRD= 0.000000243863 Uele= -15.492464177407 6366 SCF= 9 NormRD= 0.000000103174 Uele= -15.492463984675 6367 SCF= 10 NormRD= 0.000000025556 Uele= -15.492463940804 6368 SCF= 11 NormRD= 0.000000005524 Uele= -15.492463947786 6369 SCF= 12 NormRD= 0.000000001103 Uele= -15.492463949408 6370 SCF= 13 NormRD= 0.000000000138 Uele= -15.492463948392 6371 SCF= 14 NormRD= 0.000000000015 Uele= -15.492463948347 6372 6373******************************************************* 6374 Total energy (Hartree) at MD =91 6375******************************************************* 6376 6377 Uele. -15.492463948347 6378 6379 Ukin. 41.119375040815 6380 UH0. -142.278727245573 6381 UH1. 0.224857363773 6382 Una. -44.917964540087 6383 Unl. 6.171856973537 6384 Uxc0. -8.000536655835 6385 Uxc1. -8.000536655835 6386 Ucore. 98.481658263834 6387 Uhub. 0.000000000000 6388 Ucs. 0.000000000000 6389 Uzs. 0.000000000000 6390 Uzo. 0.000000000000 6391 Uef. 0.000000000000 6392 UvdW 0.000000000000 6393 Utot. -57.200017455370 6394 6395 Note: 6396 6397 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6398 6399 Uene: band energy 6400 Ukin: kinetic energy 6401 UH0: electric part of screened Coulomb energy 6402 UH1: difference electron-electron Coulomb energy 6403 Una: neutral atom potential energy 6404 Unl: non-local potential energy 6405 Uxc0: exchange-correlation energy for alpha spin 6406 Uxc1: exchange-correlation energy for beta spin 6407 Ucore: core-core Coulomb energy 6408 Uhub: LDA+U energy 6409 Ucs: constraint energy for spin orientation 6410 Uzs: Zeeman term for spin magnetic moment 6411 Uzo: Zeeman term for orbital magnetic moment 6412 Uef: electric energy by electric field 6413 UvdW: semi-empirical vdW energy 6414 6415 (see also PRB 72, 045121(2005) for the energy contributions) 6416 6417 6418 6419 Chemical potential (Hartree) -0.117187500000 6420 6421*********************************************************** 6422*********************************************************** 6423 SCF history at MD=92 6424*********************************************************** 6425*********************************************************** 6426 6427 SCF= 1 NormRD= 1.000000000000 Uele= -15.491736543874 6428 SCF= 2 NormRD= 0.005073492769 Uele= -15.488450471155 6429 SCF= 3 NormRD= 0.003476692815 Uele= -15.489117955299 6430 SCF= 4 NormRD= 0.002423238447 Uele= -15.489540560843 6431 SCF= 5 NormRD= 0.000642539982 Uele= -15.489924969446 6432 SCF= 6 NormRD= 0.000474101208 Uele= -15.490062442122 6433 SCF= 7 NormRD= 0.000116175052 Uele= -15.490202905287 6434 SCF= 8 NormRD= 0.000025043191 Uele= -15.490195342328 6435 SCF= 9 NormRD= 0.000008497387 Uele= -15.490165208691 6436 SCF= 10 NormRD= 0.000001505542 Uele= -15.490169863601 6437 SCF= 11 NormRD= 0.000000568150 Uele= -15.490172502514 6438 SCF= 12 NormRD= 0.000000119844 Uele= -15.490171523721 6439 SCF= 13 NormRD= 0.000000023872 Uele= -15.490171504198 6440 SCF= 14 NormRD= 0.000000002867 Uele= -15.490171540612 6441 SCF= 15 NormRD= 0.000000000356 Uele= -15.490171537578 6442 SCF= 16 NormRD= 0.000000000103 Uele= -15.490171537581 6443 6444******************************************************* 6445 Total energy (Hartree) at MD =92 6446******************************************************* 6447 6448 Uele. -15.490171537581 6449 6450 Ukin. 41.120279792144 6451 UH0. -142.263191225323 6452 UH1. 0.224909414532 6453 Una. -44.918778733617 6454 Unl. 6.171757898274 6455 Uxc0. -8.000580832524 6456 Uxc1. -8.000580832524 6457 Ucore. 98.466246315296 6458 Uhub. 0.000000000000 6459 Ucs. 0.000000000000 6460 Uzs. 0.000000000000 6461 Uzo. 0.000000000000 6462 Uef. 0.000000000000 6463 UvdW 0.000000000000 6464 Utot. -57.199938203743 6465 6466 Note: 6467 6468 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6469 6470 Uene: band energy 6471 Ukin: kinetic energy 6472 UH0: electric part of screened Coulomb energy 6473 UH1: difference electron-electron Coulomb energy 6474 Una: neutral atom potential energy 6475 Unl: non-local potential energy 6476 Uxc0: exchange-correlation energy for alpha spin 6477 Uxc1: exchange-correlation energy for beta spin 6478 Ucore: core-core Coulomb energy 6479 Uhub: LDA+U energy 6480 Ucs: constraint energy for spin orientation 6481 Uzs: Zeeman term for spin magnetic moment 6482 Uzo: Zeeman term for orbital magnetic moment 6483 Uef: electric energy by electric field 6484 UvdW: semi-empirical vdW energy 6485 6486 (see also PRB 72, 045121(2005) for the energy contributions) 6487 6488 6489 6490 Chemical potential (Hartree) -0.117187500000 6491 6492*********************************************************** 6493*********************************************************** 6494 SCF history at MD=93 6495*********************************************************** 6496*********************************************************** 6497 6498 SCF= 1 NormRD= 1.000000000000 Uele= -15.489239623841 6499 SCF= 2 NormRD= 0.000346068008 Uele= -15.489948189731 6500 SCF= 3 NormRD= 0.000103900649 Uele= -15.489805332299 6501 SCF= 4 NormRD= 0.000055747407 Uele= -15.489723598578 6502 SCF= 5 NormRD= 0.000064465199 Uele= -15.489569454735 6503 SCF= 6 NormRD= 0.000026618624 Uele= -15.489620365419 6504 SCF= 7 NormRD= 0.000004987225 Uele= -15.489614523481 6505 SCF= 8 NormRD= 0.000001408513 Uele= -15.489608186322 6506 SCF= 9 NormRD= 0.000000324775 Uele= -15.489609496705 6507 SCF= 10 NormRD= 0.000000043530 Uele= -15.489609602270 6508 SCF= 11 NormRD= 0.000000010056 Uele= -15.489609601929 6509 6510******************************************************* 6511 Total energy (Hartree) at MD =93 6512******************************************************* 6513 6514 Uele. -15.489609601929 6515 6516 Ukin. 41.119869191935 6517 UH0. -142.263058409851 6518 UH1. 0.224911717377 6519 Una. -44.918021754196 6520 Unl. 6.171711599231 6521 Uxc0. -8.000512962565 6522 Uxc1. -8.000512962565 6523 Ucore. 98.465686034028 6524 Uhub. 0.000000000000 6525 Ucs. 0.000000000000 6526 Uzs. 0.000000000000 6527 Uzo. 0.000000000000 6528 Uef. 0.000000000000 6529 UvdW 0.000000000000 6530 Utot. -57.199927546605 6531 6532 Note: 6533 6534 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6535 6536 Uene: band energy 6537 Ukin: kinetic energy 6538 UH0: electric part of screened Coulomb energy 6539 UH1: difference electron-electron Coulomb energy 6540 Una: neutral atom potential energy 6541 Unl: non-local potential energy 6542 Uxc0: exchange-correlation energy for alpha spin 6543 Uxc1: exchange-correlation energy for beta spin 6544 Ucore: core-core Coulomb energy 6545 Uhub: LDA+U energy 6546 Ucs: constraint energy for spin orientation 6547 Uzs: Zeeman term for spin magnetic moment 6548 Uzo: Zeeman term for orbital magnetic moment 6549 Uef: electric energy by electric field 6550 UvdW: semi-empirical vdW energy 6551 6552 (see also PRB 72, 045121(2005) for the energy contributions) 6553 6554 6555 6556 Chemical potential (Hartree) -0.117187500000 6557 6558*********************************************************** 6559*********************************************************** 6560 SCF history at MD=94 6561*********************************************************** 6562*********************************************************** 6563 6564 SCF= 1 NormRD= 1.000000000000 Uele= -15.491853801623 6565 SCF= 2 NormRD= 0.000065899904 Uele= -15.491780720070 6566 SCF= 3 NormRD= 0.000019098677 Uele= -15.491793006938 6567 SCF= 4 NormRD= 0.000012407370 Uele= -15.491800411281 6568 SCF= 5 NormRD= 0.000017082274 Uele= -15.491811819780 6569 SCF= 6 NormRD= 0.000004436516 Uele= -15.491804345820 6570 SCF= 7 NormRD= 0.000000565827 Uele= -15.491810220627 6571 SCF= 8 NormRD= 0.000000136769 Uele= -15.491810301121 6572 SCF= 9 NormRD= 0.000000038350 Uele= -15.491810121573 6573 SCF= 10 NormRD= 0.000000006237 Uele= -15.491810120927 6574 6575******************************************************* 6576 Total energy (Hartree) at MD =94 6577******************************************************* 6578 6579 Uele. -15.491810120927 6580 6581 Ukin. 41.119937514624 6582 UH0. -142.272606290384 6583 UH1. 0.224876317390 6584 Una. -44.918640622322 6585 Unl. 6.171829619598 6586 Uxc0. -8.000587339565 6587 Uxc1. -8.000587339565 6588 Ucore. 98.475786148997 6589 Uhub. 0.000000000000 6590 Ucs. 0.000000000000 6591 Uzs. 0.000000000000 6592 Uzo. 0.000000000000 6593 Uef. 0.000000000000 6594 UvdW 0.000000000000 6595 Utot. -57.199991991228 6596 6597 Note: 6598 6599 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6600 6601 Uene: band energy 6602 Ukin: kinetic energy 6603 UH0: electric part of screened Coulomb energy 6604 UH1: difference electron-electron Coulomb energy 6605 Una: neutral atom potential energy 6606 Unl: non-local potential energy 6607 Uxc0: exchange-correlation energy for alpha spin 6608 Uxc1: exchange-correlation energy for beta spin 6609 Ucore: core-core Coulomb energy 6610 Uhub: LDA+U energy 6611 Ucs: constraint energy for spin orientation 6612 Uzs: Zeeman term for spin magnetic moment 6613 Uzo: Zeeman term for orbital magnetic moment 6614 Uef: electric energy by electric field 6615 UvdW: semi-empirical vdW energy 6616 6617 (see also PRB 72, 045121(2005) for the energy contributions) 6618 6619 6620 6621 Chemical potential (Hartree) -0.117187500000 6622 6623*********************************************************** 6624*********************************************************** 6625 SCF history at MD=95 6626*********************************************************** 6627*********************************************************** 6628 6629 SCF= 1 NormRD= 1.000000000000 Uele= -15.491296303953 6630 SCF= 2 NormRD= 0.000034918974 Uele= -15.491326440150 6631 SCF= 3 NormRD= 0.000015847538 Uele= -15.491318907338 6632 SCF= 4 NormRD= 0.000010562666 Uele= -15.491314626665 6633 SCF= 5 NormRD= 0.000012498865 Uele= -15.491306236209 6634 SCF= 6 NormRD= 0.000003777923 Uele= -15.491307848920 6635 SCF= 7 NormRD= 0.000000720372 Uele= -15.491307933366 6636 SCF= 8 NormRD= 0.000000142661 Uele= -15.491307237221 6637 SCF= 9 NormRD= 0.000000042392 Uele= -15.491307141325 6638 SCF= 10 NormRD= 0.000000011335 Uele= -15.491307240661 6639 SCF= 11 NormRD= 0.000000003295 Uele= -15.491307221302 6640 SCF= 12 NormRD= 0.000000000700 Uele= -15.491307220734 6641 6642******************************************************* 6643 Total energy (Hartree) at MD =95 6644******************************************************* 6645 6646 Uele. -15.491307220734 6647 6648 Ukin. 41.120102013571 6649 UH0. -142.268893683385 6650 UH1. 0.224887453997 6651 Una. -44.918776778423 6652 Unl. 6.171811000753 6653 Uxc0. -8.000594145282 6654 Uxc1. -8.000594145282 6655 Ucore. 98.472082988233 6656 Uhub. 0.000000000000 6657 Ucs. 0.000000000000 6658 Uzs. 0.000000000000 6659 Uzo. 0.000000000000 6660 Uef. 0.000000000000 6661 UvdW 0.000000000000 6662 Utot. -57.199975295819 6663 6664 Note: 6665 6666 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6667 6668 Uene: band energy 6669 Ukin: kinetic energy 6670 UH0: electric part of screened Coulomb energy 6671 UH1: difference electron-electron Coulomb energy 6672 Una: neutral atom potential energy 6673 Unl: non-local potential energy 6674 Uxc0: exchange-correlation energy for alpha spin 6675 Uxc1: exchange-correlation energy for beta spin 6676 Ucore: core-core Coulomb energy 6677 Uhub: LDA+U energy 6678 Ucs: constraint energy for spin orientation 6679 Uzs: Zeeman term for spin magnetic moment 6680 Uzo: Zeeman term for orbital magnetic moment 6681 Uef: electric energy by electric field 6682 UvdW: semi-empirical vdW energy 6683 6684 (see also PRB 72, 045121(2005) for the energy contributions) 6685 6686 6687 6688 Chemical potential (Hartree) -0.117187500000 6689 6690*********************************************************** 6691*********************************************************** 6692 SCF history at MD=96 6693*********************************************************** 6694*********************************************************** 6695 6696 SCF= 1 NormRD= 1.000000000000 Uele= -15.490685666518 6697 SCF= 2 NormRD= 0.000076272014 Uele= -15.490907591424 6698 SCF= 3 NormRD= 0.000032481809 Uele= -15.490864728275 6699 SCF= 4 NormRD= 0.000018527784 Uele= -15.490840315596 6700 SCF= 5 NormRD= 0.000014869348 Uele= -15.490796787885 6701 SCF= 6 NormRD= 0.000009937192 Uele= -15.490806872113 6702 SCF= 7 NormRD= 0.000001279287 Uele= -15.490804942804 6703 SCF= 8 NormRD= 0.000000393137 Uele= -15.490802805420 6704 SCF= 9 NormRD= 0.000000103063 Uele= -15.490803248496 6705 SCF= 10 NormRD= 0.000000012001 Uele= -15.490803268122 6706 SCF= 11 NormRD= 0.000000001881 Uele= -15.490803260874 6707 SCF= 12 NormRD= 0.000000000407 Uele= -15.490803263825 6708 SCF= 13 NormRD= 0.000000000097 Uele= -15.490803263719 6709 6710******************************************************* 6711 Total energy (Hartree) at MD =96 6712******************************************************* 6713 6714 Uele. -15.490803263719 6715 6716 Ukin. 41.120238887726 6717 UH0. -142.263568756180 6718 UH1. 0.224898373321 6719 Una. -44.918895595695 6720 Unl. 6.171808504599 6721 Uxc0. -8.000602079218 6722 Uxc1. -8.000602079218 6723 Ucore. 98.466763078012 6724 Uhub. 0.000000000000 6725 Ucs. 0.000000000000 6726 Uzs. 0.000000000000 6727 Uzo. 0.000000000000 6728 Uef. 0.000000000000 6729 UvdW 0.000000000000 6730 Utot. -57.199959666651 6731 6732 Note: 6733 6734 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6735 6736 Uene: band energy 6737 Ukin: kinetic energy 6738 UH0: electric part of screened Coulomb energy 6739 UH1: difference electron-electron Coulomb energy 6740 Una: neutral atom potential energy 6741 Unl: non-local potential energy 6742 Uxc0: exchange-correlation energy for alpha spin 6743 Uxc1: exchange-correlation energy for beta spin 6744 Ucore: core-core Coulomb energy 6745 Uhub: LDA+U energy 6746 Ucs: constraint energy for spin orientation 6747 Uzs: Zeeman term for spin magnetic moment 6748 Uzo: Zeeman term for orbital magnetic moment 6749 Uef: electric energy by electric field 6750 UvdW: semi-empirical vdW energy 6751 6752 (see also PRB 72, 045121(2005) for the energy contributions) 6753 6754 6755 6756 Chemical potential (Hartree) -0.117187500000 6757 6758*********************************************************** 6759*********************************************************** 6760 SCF history at MD=97 6761*********************************************************** 6762*********************************************************** 6763 6764 SCF= 1 NormRD= 1.000000000000 Uele= -15.490291801117 6765 SCF= 2 NormRD= 0.000073924420 Uele= -15.490426349387 6766 SCF= 3 NormRD= 0.000020937002 Uele= -15.490402211432 6767 SCF= 4 NormRD= 0.000011617772 Uele= -15.490387423315 6768 SCF= 5 NormRD= 0.000014335348 Uele= -15.490355747278 6769 SCF= 6 NormRD= 0.000005676603 Uele= -15.490366741245 6770 SCF= 7 NormRD= 0.000000804971 Uele= -15.490365501492 6771 SCF= 8 NormRD= 0.000000246513 Uele= -15.490363909429 6772 SCF= 9 NormRD= 0.000000064698 Uele= -15.490364250309 6773 SCF= 10 NormRD= 0.000000010672 Uele= -15.490364262488 6774 SCF= 11 NormRD= 0.000000003240 Uele= -15.490364255182 6775 SCF= 12 NormRD= 0.000000000682 Uele= -15.490364256486 6776 SCF= 13 NormRD= 0.000000000097 Uele= -15.490364257023 6777 6778******************************************************* 6779 Total energy (Hartree) at MD =97 6780******************************************************* 6781 6782 Uele. -15.490364257023 6783 6784 Ukin. 41.120268087933 6785 UH0. -142.260791322026 6786 UH1. 0.224905824833 6787 Una. -44.918855413737 6788 Unl. 6.171795688619 6789 Uxc0. -8.000593715303 6790 Uxc1. -8.000593715303 6791 Ucore. 98.463918451537 6792 Uhub. 0.000000000000 6793 Ucs. 0.000000000000 6794 Uzs. 0.000000000000 6795 Uzo. 0.000000000000 6796 Uef. 0.000000000000 6797 UvdW 0.000000000000 6798 Utot. -57.199946113448 6799 6800 Note: 6801 6802 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6803 6804 Uene: band energy 6805 Ukin: kinetic energy 6806 UH0: electric part of screened Coulomb energy 6807 UH1: difference electron-electron Coulomb energy 6808 Una: neutral atom potential energy 6809 Unl: non-local potential energy 6810 Uxc0: exchange-correlation energy for alpha spin 6811 Uxc1: exchange-correlation energy for beta spin 6812 Ucore: core-core Coulomb energy 6813 Uhub: LDA+U energy 6814 Ucs: constraint energy for spin orientation 6815 Uzs: Zeeman term for spin magnetic moment 6816 Uzo: Zeeman term for orbital magnetic moment 6817 Uef: electric energy by electric field 6818 UvdW: semi-empirical vdW energy 6819 6820 (see also PRB 72, 045121(2005) for the energy contributions) 6821 6822 6823 6824 Chemical potential (Hartree) -0.117187500000 6825 6826*********************************************************** 6827*********************************************************** 6828 SCF history at MD=98 6829*********************************************************** 6830*********************************************************** 6831 6832 SCF= 1 NormRD= 1.000000000000 Uele= -15.493402003278 6833 SCF= 2 NormRD= 0.000484708947 Uele= -15.494116355330 6834 SCF= 3 NormRD= 0.000125651333 Uele= -15.493981465103 6835 SCF= 4 NormRD= 0.000064963406 Uele= -15.493903914519 6836 SCF= 5 NormRD= 0.000076524678 Uele= -15.493750279767 6837 SCF= 6 NormRD= 0.000033397826 Uele= -15.493807752998 6838 SCF= 7 NormRD= 0.000004913362 Uele= -15.493801414937 6839 SCF= 8 NormRD= 0.000001811660 Uele= -15.493793473907 6840 SCF= 9 NormRD= 0.000000274670 Uele= -15.493794580695 6841 SCF= 10 NormRD= 0.000000046555 Uele= -15.493794893539 6842 SCF= 11 NormRD= 0.000000017866 Uele= -15.493794927708 6843 SCF= 12 NormRD= 0.000000003728 Uele= -15.493794908439 6844 SCF= 13 NormRD= 0.000000000379 Uele= -15.493794915719 6845 SCF= 14 NormRD= 0.000000000083 Uele= -15.493794915735 6846 6847******************************************************* 6848 Total energy (Hartree) at MD =98 6849******************************************************* 6850 6851 Uele. -15.493794915735 6852 6853 Ukin. 41.119644547144 6854 UH0. -142.282700630541 6855 UH1. 0.224830675543 6856 Una. -44.918553712953 6857 Unl. 6.171899575074 6858 Uxc0. -8.000615225352 6859 Uxc1. -8.000615225352 6860 Ucore. 98.486053865747 6861 Uhub. 0.000000000000 6862 Ucs. 0.000000000000 6863 Uzs. 0.000000000000 6864 Uzo. 0.000000000000 6865 Uef. 0.000000000000 6866 UvdW 0.000000000000 6867 Utot. -57.200056130691 6868 6869 Note: 6870 6871 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6872 6873 Uene: band energy 6874 Ukin: kinetic energy 6875 UH0: electric part of screened Coulomb energy 6876 UH1: difference electron-electron Coulomb energy 6877 Una: neutral atom potential energy 6878 Unl: non-local potential energy 6879 Uxc0: exchange-correlation energy for alpha spin 6880 Uxc1: exchange-correlation energy for beta spin 6881 Ucore: core-core Coulomb energy 6882 Uhub: LDA+U energy 6883 Ucs: constraint energy for spin orientation 6884 Uzs: Zeeman term for spin magnetic moment 6885 Uzo: Zeeman term for orbital magnetic moment 6886 Uef: electric energy by electric field 6887 UvdW: semi-empirical vdW energy 6888 6889 (see also PRB 72, 045121(2005) for the energy contributions) 6890 6891 6892 6893 Chemical potential (Hartree) -0.117187500000 6894 6895*********************************************************** 6896*********************************************************** 6897 SCF history at MD=99 6898*********************************************************** 6899*********************************************************** 6900 6901 SCF= 1 NormRD= 1.000000000000 Uele= -15.492578599968 6902 SCF= 2 NormRD= 0.006469668523 Uele= -15.488452067315 6903 SCF= 3 NormRD= 0.004443381014 Uele= -15.489369045545 6904 SCF= 4 NormRD= 0.003108039465 Uele= -15.489912968533 6905 SCF= 5 NormRD= 0.000874942317 Uele= -15.490133167927 6906 SCF= 6 NormRD= 0.000611266502 Uele= -15.490555020521 6907 SCF= 7 NormRD= 0.000145661130 Uele= -15.490758149989 6908 SCF= 8 NormRD= 0.000031510191 Uele= -15.490666949237 6909 SCF= 9 NormRD= 0.000009158620 Uele= -15.490640427061 6910 SCF= 10 NormRD= 0.000002111938 Uele= -15.490651513471 6911 SCF= 11 NormRD= 0.000000676903 Uele= -15.490650665991 6912 SCF= 12 NormRD= 0.000000156897 Uele= -15.490651121976 6913 SCF= 13 NormRD= 0.000000029104 Uele= -15.490650830696 6914 SCF= 14 NormRD= 0.000000003841 Uele= -15.490650893101 6915 SCF= 15 NormRD= 0.000000000460 Uele= -15.490650887739 6916 SCF= 16 NormRD= 0.000000000141 Uele= -15.490650887686 6917 6918******************************************************* 6919 Total energy (Hartree) at MD =99 6920******************************************************* 6921 6922 Uele. -15.490650887686 6923 6924 Ukin. 41.120259356740 6925 UH0. -142.262769369644 6926 UH1. 0.224903649599 6927 Una. -44.918918441785 6928 Unl. 6.171820904145 6929 Uxc0. -8.000598929287 6930 Uxc1. -8.000598929287 6931 Ucore. 98.465948000261 6932 Uhub. 0.000000000000 6933 Ucs. 0.000000000000 6934 Uzs. 0.000000000000 6935 Uzo. 0.000000000000 6936 Uef. 0.000000000000 6937 UvdW 0.000000000000 6938 Utot. -57.199953759258 6939 6940 Note: 6941 6942 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6943 6944 Uene: band energy 6945 Ukin: kinetic energy 6946 UH0: electric part of screened Coulomb energy 6947 UH1: difference electron-electron Coulomb energy 6948 Una: neutral atom potential energy 6949 Unl: non-local potential energy 6950 Uxc0: exchange-correlation energy for alpha spin 6951 Uxc1: exchange-correlation energy for beta spin 6952 Ucore: core-core Coulomb energy 6953 Uhub: LDA+U energy 6954 Ucs: constraint energy for spin orientation 6955 Uzs: Zeeman term for spin magnetic moment 6956 Uzo: Zeeman term for orbital magnetic moment 6957 Uef: electric energy by electric field 6958 UvdW: semi-empirical vdW energy 6959 6960 (see also PRB 72, 045121(2005) for the energy contributions) 6961 6962 6963 6964 Chemical potential (Hartree) -0.117187500000 6965 6966*********************************************************** 6967*********************************************************** 6968 SCF history at MD=100 6969*********************************************************** 6970*********************************************************** 6971 6972 SCF= 1 NormRD= 1.000000000000 Uele= -15.490820141120 6973 SCF= 2 NormRD= 0.000083258975 Uele= -15.490937542954 6974 SCF= 3 NormRD= 0.000023809484 Uele= -15.490911870920 6975 SCF= 4 NormRD= 0.000012206053 Uele= -15.490898032128 6976 SCF= 5 NormRD= 0.000014711401 Uele= -15.490875480312 6977 SCF= 6 NormRD= 0.000005244400 Uele= -15.490883120009 6978 SCF= 7 NormRD= 0.000000736068 Uele= -15.490881172729 6979 SCF= 8 NormRD= 0.000000370320 Uele= -15.490880551308 6980 SCF= 9 NormRD= 0.000000021460 Uele= -15.490880773253 6981 SCF= 10 NormRD= 0.000000006033 Uele= -15.490880792156 6982 SCF= 11 NormRD= 0.000000001911 Uele= -15.490880784081 6983 SCF= 12 NormRD= 0.000000000397 Uele= -15.490880785861 6984 SCF= 13 NormRD= 0.000000000066 Uele= -15.490880786193 6985 6986******************************************************* 6987 Total energy (Hartree) at MD =100 6988******************************************************* 6989 6990 Uele. -15.490880786193 6991 6992 Ukin. 41.120198973813 6993 UH0. -142.264409360269 6994 UH1. 0.224899686474 6995 Una. -44.918912983028 6996 Unl. 6.171857722162 6997 Uxc0. -8.000596467163 6998 Uxc1. -8.000596467163 6999 Ucore. 98.467600193284 7000 Uhub. 0.000000000000 7001 Ucs. 0.000000000000 7002 Uzs. 0.000000000000 7003 Uzo. 0.000000000000 7004 Uef. 0.000000000000 7005 UvdW 0.000000000000 7006 Utot. -57.199958701892 7007 7008 Note: 7009 7010 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7011 7012 Uene: band energy 7013 Ukin: kinetic energy 7014 UH0: electric part of screened Coulomb energy 7015 UH1: difference electron-electron Coulomb energy 7016 Una: neutral atom potential energy 7017 Unl: non-local potential energy 7018 Uxc0: exchange-correlation energy for alpha spin 7019 Uxc1: exchange-correlation energy for beta spin 7020 Ucore: core-core Coulomb energy 7021 Uhub: LDA+U energy 7022 Ucs: constraint energy for spin orientation 7023 Uzs: Zeeman term for spin magnetic moment 7024 Uzo: Zeeman term for orbital magnetic moment 7025 Uef: electric energy by electric field 7026 UvdW: semi-empirical vdW energy 7027 7028 (see also PRB 72, 045121(2005) for the energy contributions) 7029 7030 7031 7032 Chemical potential (Hartree) -0.117187500000 7033 7034*********************************************************** 7035*********************************************************** 7036 SCF history at MD=101 7037*********************************************************** 7038*********************************************************** 7039 7040 SCF= 1 NormRD= 1.000000000000 Uele= -15.488173077290 7041 SCF= 2 NormRD= 0.000477278940 Uele= -15.489430915039 7042 SCF= 3 NormRD= 0.000181883651 Uele= -15.489176389002 7043 SCF= 4 NormRD= 0.000091923235 Uele= -15.489037743092 7044 SCF= 5 NormRD= 0.000069635116 Uele= -15.488793062417 7045 SCF= 6 NormRD= 0.000048975045 Uele= -15.488853338406 7046 SCF= 7 NormRD= 0.000008315130 Uele= -15.488856592782 7047 SCF= 8 NormRD= 0.000002551980 Uele= -15.488844280269 7048 SCF= 9 NormRD= 0.000000363505 Uele= -15.488845451443 7049 SCF= 10 NormRD= 0.000000079228 Uele= -15.488845570247 7050 SCF= 11 NormRD= 0.000000030694 Uele= -15.488845720158 7051 SCF= 12 NormRD= 0.000000003217 Uele= -15.488845685188 7052 SCF= 13 NormRD= 0.000000000379 Uele= -15.488845689679 7053 SCF= 14 NormRD= 0.000000000086 Uele= -15.488845689970 7054 7055******************************************************* 7056 Total energy (Hartree) at MD =101 7057******************************************************* 7058 7059 Uele. -15.488845689970 7060 7061 Ukin. 41.119626574481 7062 UH0. -142.252965132078 7063 UH1. 0.224932360733 7064 Una. -44.917950546067 7065 Unl. 6.171998143877 7066 Uxc0. -8.000470452352 7067 Uxc1. -8.000470452352 7068 Ucore. 98.455411074936 7069 Uhub. 0.000000000000 7070 Ucs. 0.000000000000 7071 Uzs. 0.000000000000 7072 Uzo. 0.000000000000 7073 Uef. 0.000000000000 7074 UvdW 0.000000000000 7075 Utot. -57.199888428823 7076 7077 Note: 7078 7079 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7080 7081 Uene: band energy 7082 Ukin: kinetic energy 7083 UH0: electric part of screened Coulomb energy 7084 UH1: difference electron-electron Coulomb energy 7085 Una: neutral atom potential energy 7086 Unl: non-local potential energy 7087 Uxc0: exchange-correlation energy for alpha spin 7088 Uxc1: exchange-correlation energy for beta spin 7089 Ucore: core-core Coulomb energy 7090 Uhub: LDA+U energy 7091 Ucs: constraint energy for spin orientation 7092 Uzs: Zeeman term for spin magnetic moment 7093 Uzo: Zeeman term for orbital magnetic moment 7094 Uef: electric energy by electric field 7095 UvdW: semi-empirical vdW energy 7096 7097 (see also PRB 72, 045121(2005) for the energy contributions) 7098 7099 7100 7101 Chemical potential (Hartree) -0.117187500000 7102 7103*********************************************************** 7104*********************************************************** 7105 SCF history at MD=102 7106*********************************************************** 7107*********************************************************** 7108 7109 SCF= 1 NormRD= 1.000000000000 Uele= -15.493857486748 7110 SCF= 2 NormRD= 0.001255537528 Uele= -15.496553803400 7111 SCF= 3 NormRD= 0.000376488821 Uele= -15.496001508823 7112 SCF= 4 NormRD= 0.000190571393 Uele= -15.495695593988 7113 SCF= 5 NormRD= 0.000206374360 Uele= -15.495125687879 7114 SCF= 6 NormRD= 0.000092220072 Uele= -15.495299115812 7115 SCF= 7 NormRD= 0.000017546454 Uele= -15.495303219813 7116 SCF= 8 NormRD= 0.000005457907 Uele= -15.495276194865 7117 SCF= 9 NormRD= 0.000000745802 Uele= -15.495278435088 7118 SCF= 10 NormRD= 0.000000126368 Uele= -15.495279117479 7119 SCF= 11 NormRD= 0.000000051092 Uele= -15.495279315181 7120 SCF= 12 NormRD= 0.000000007735 Uele= -15.495279257592 7121 SCF= 13 NormRD= 0.000000000951 Uele= -15.495279266351 7122 SCF= 14 NormRD= 0.000000000212 Uele= -15.495279267486 7123 SCF= 15 NormRD= 0.000000000039 Uele= -15.495279267667 7124 7125******************************************************* 7126 Total energy (Hartree) at MD =102 7127******************************************************* 7128 7129 Uele. -15.495279267667 7130 7131 Ukin. 41.119471191280 7132 UH0. -142.290436832570 7133 UH1. 0.224787997315 7134 Una. -44.918417760996 7135 Unl. 6.171818464678 7136 Uxc0. -8.000640529249 7137 Uxc1. -8.000640529249 7138 Ucore. 98.493943094008 7139 Uhub. 0.000000000000 7140 Ucs. 0.000000000000 7141 Uzs. 0.000000000000 7142 Uzo. 0.000000000000 7143 Uef. 0.000000000000 7144 UvdW 0.000000000000 7145 Utot. -57.200114904784 7146 7147 Note: 7148 7149 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7150 7151 Uene: band energy 7152 Ukin: kinetic energy 7153 UH0: electric part of screened Coulomb energy 7154 UH1: difference electron-electron Coulomb energy 7155 Una: neutral atom potential energy 7156 Unl: non-local potential energy 7157 Uxc0: exchange-correlation energy for alpha spin 7158 Uxc1: exchange-correlation energy for beta spin 7159 Ucore: core-core Coulomb energy 7160 Uhub: LDA+U energy 7161 Ucs: constraint energy for spin orientation 7162 Uzs: Zeeman term for spin magnetic moment 7163 Uzo: Zeeman term for orbital magnetic moment 7164 Uef: electric energy by electric field 7165 UvdW: semi-empirical vdW energy 7166 7167 (see also PRB 72, 045121(2005) for the energy contributions) 7168 7169 7170 7171 Chemical potential (Hartree) -0.117187500000 7172 7173*********************************************************** 7174*********************************************************** 7175 SCF history at MD=103 7176*********************************************************** 7177*********************************************************** 7178 7179 SCF= 1 NormRD= 1.000000000000 Uele= -15.492180343058 7180 SCF= 2 NormRD= 0.000798196733 Uele= -15.493745927354 7181 SCF= 3 NormRD= 0.000216465281 Uele= -15.493413037211 7182 SCF= 4 NormRD= 0.000105861011 Uele= -15.493229842341 7183 SCF= 5 NormRD= 0.000124855320 Uele= -15.492886978613 7184 SCF= 6 NormRD= 0.000044441101 Uele= -15.492997752249 7185 SCF= 7 NormRD= 0.000009256672 Uele= -15.493001482517 7186 SCF= 8 NormRD= 0.000003070550 Uele= -15.492987786314 7187 SCF= 9 NormRD= 0.000000441616 Uele= -15.492988707024 7188 SCF= 10 NormRD= 0.000000065539 Uele= -15.492989209500 7189 SCF= 11 NormRD= 0.000000011810 Uele= -15.492989268705 7190 SCF= 12 NormRD= 0.000000003711 Uele= -15.492989258910 7191 SCF= 13 NormRD= 0.000000000510 Uele= -15.492989263612 7192 SCF= 14 NormRD= 0.000000000109 Uele= -15.492989263984 7193 7194******************************************************* 7195 Total energy (Hartree) at MD =103 7196******************************************************* 7197 7198 Uele. -15.492989263984 7199 7200 Ukin. 41.120451463934 7201 UH0. -142.275443955027 7202 UH1. 0.224851259283 7203 Una. -44.919387769438 7204 Unl. 6.171694176197 7205 Uxc0. -8.000691416650 7206 Uxc1. -8.000691416650 7207 Ucore. 98.479178572714 7208 Uhub. 0.000000000000 7209 Ucs. 0.000000000000 7210 Uzs. 0.000000000000 7211 Uzo. 0.000000000000 7212 Uef. 0.000000000000 7213 UvdW 0.000000000000 7214 Utot. -57.200039085637 7215 7216 Note: 7217 7218 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7219 7220 Uene: band energy 7221 Ukin: kinetic energy 7222 UH0: electric part of screened Coulomb energy 7223 UH1: difference electron-electron Coulomb energy 7224 Una: neutral atom potential energy 7225 Unl: non-local potential energy 7226 Uxc0: exchange-correlation energy for alpha spin 7227 Uxc1: exchange-correlation energy for beta spin 7228 Ucore: core-core Coulomb energy 7229 Uhub: LDA+U energy 7230 Ucs: constraint energy for spin orientation 7231 Uzs: Zeeman term for spin magnetic moment 7232 Uzo: Zeeman term for orbital magnetic moment 7233 Uef: electric energy by electric field 7234 UvdW: semi-empirical vdW energy 7235 7236 (see also PRB 72, 045121(2005) for the energy contributions) 7237 7238 7239 7240 Chemical potential (Hartree) -0.117187500000 7241 7242*********************************************************** 7243*********************************************************** 7244 SCF history at MD=104 7245*********************************************************** 7246*********************************************************** 7247 7248 SCF= 1 NormRD= 1.000000000000 Uele= -15.492967503606 7249 SCF= 2 NormRD= 0.000222540886 Uele= -15.493380592264 7250 SCF= 3 NormRD= 0.000054479373 Uele= -15.493289995138 7251 SCF= 4 NormRD= 0.000025841148 Uele= -15.493239732582 7252 SCF= 5 NormRD= 0.000033201731 Uele= -15.493142096968 7253 SCF= 6 NormRD= 0.000009052735 Uele= -15.493175787150 7254 SCF= 7 NormRD= 0.000002073688 Uele= -15.493177165529 7255 SCF= 8 NormRD= 0.000000695192 Uele= -15.493173991103 7256 SCF= 9 NormRD= 0.000000146562 Uele= -15.493174145003 7257 SCF= 10 NormRD= 0.000000034199 Uele= -15.493174269782 7258 SCF= 11 NormRD= 0.000000009249 Uele= -15.493174280704 7259 SCF= 12 NormRD= 0.000000000832 Uele= -15.493174282239 7260 SCF= 13 NormRD= 0.000000000091 Uele= -15.493174283057 7261 7262******************************************************* 7263 Total energy (Hartree) at MD =104 7264******************************************************* 7265 7266 Uele. -15.493174283057 7267 7268 Ukin. 41.120481304441 7269 UH0. -142.275582338976 7270 UH1. 0.224845066981 7271 Una. -44.919445516061 7272 Unl. 6.171666778133 7273 Uxc0. -8.000701069733 7274 Uxc1. -8.000701069733 7275 Ucore. 98.479388775987 7276 Uhub. 0.000000000000 7277 Ucs. 0.000000000000 7278 Uzs. 0.000000000000 7279 Uzo. 0.000000000000 7280 Uef. 0.000000000000 7281 UvdW 0.000000000000 7282 Utot. -57.200048068961 7283 7284 Note: 7285 7286 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7287 7288 Uene: band energy 7289 Ukin: kinetic energy 7290 UH0: electric part of screened Coulomb energy 7291 UH1: difference electron-electron Coulomb energy 7292 Una: neutral atom potential energy 7293 Unl: non-local potential energy 7294 Uxc0: exchange-correlation energy for alpha spin 7295 Uxc1: exchange-correlation energy for beta spin 7296 Ucore: core-core Coulomb energy 7297 Uhub: LDA+U energy 7298 Ucs: constraint energy for spin orientation 7299 Uzs: Zeeman term for spin magnetic moment 7300 Uzo: Zeeman term for orbital magnetic moment 7301 Uef: electric energy by electric field 7302 UvdW: semi-empirical vdW energy 7303 7304 (see also PRB 72, 045121(2005) for the energy contributions) 7305 7306 7307 7308 Chemical potential (Hartree) -0.117187500000 7309 7310*********************************************************** 7311*********************************************************** 7312 SCF history at MD=105 7313*********************************************************** 7314*********************************************************** 7315 7316 SCF= 1 NormRD= 1.000000000000 Uele= -15.491187340151 7317 SCF= 2 NormRD= 0.007996573685 Uele= -15.488040838003 7318 SCF= 3 NormRD= 0.005228124167 Uele= -15.488717092182 7319 SCF= 4 NormRD= 0.003679693948 Uele= -15.489165944525 7320 SCF= 5 NormRD= 0.002248577601 Uele= -15.489469595888 7321 SCF= 6 NormRD= 0.000597093488 Uele= -15.489584208730 7322 SCF= 7 NormRD= 0.000180764267 Uele= -15.489888508632 7323 SCF= 8 NormRD= 0.000040509106 Uele= -15.489800899336 7324 SCF= 9 NormRD= 0.000012762256 Uele= -15.489798914158 7325 SCF= 10 NormRD= 0.000003030407 Uele= -15.489799782958 7326 SCF= 11 NormRD= 0.000001082792 Uele= -15.489798067859 7327 SCF= 12 NormRD= 0.000000159360 Uele= -15.489799591972 7328 SCF= 13 NormRD= 0.000000026463 Uele= -15.489799189909 7329 SCF= 14 NormRD= 0.000000006098 Uele= -15.489799260691 7330 SCF= 15 NormRD= 0.000000000555 Uele= -15.489799251173 7331 SCF= 16 NormRD= 0.000000000169 Uele= -15.489799250939 7332 7333******************************************************* 7334 Total energy (Hartree) at MD =105 7335******************************************************* 7336 7337 Uele. -15.489799250939 7338 7339 Ukin. 41.119996440698 7340 UH0. -142.263837646714 7341 UH1. 0.224922517892 7342 Una. -44.918410429749 7343 Unl. 6.171950940069 7344 Uxc0. -8.000544395612 7345 Uxc1. -8.000544395612 7346 Ucore. 98.466555890589 7347 Uhub. 0.000000000000 7348 Ucs. 0.000000000000 7349 Uzs. 0.000000000000 7350 Uzo. 0.000000000000 7351 Uef. 0.000000000000 7352 UvdW 0.000000000000 7353 Utot. -57.199911078438 7354 7355 Note: 7356 7357 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7358 7359 Uene: band energy 7360 Ukin: kinetic energy 7361 UH0: electric part of screened Coulomb energy 7362 UH1: difference electron-electron Coulomb energy 7363 Una: neutral atom potential energy 7364 Unl: non-local potential energy 7365 Uxc0: exchange-correlation energy for alpha spin 7366 Uxc1: exchange-correlation energy for beta spin 7367 Ucore: core-core Coulomb energy 7368 Uhub: LDA+U energy 7369 Ucs: constraint energy for spin orientation 7370 Uzs: Zeeman term for spin magnetic moment 7371 Uzo: Zeeman term for orbital magnetic moment 7372 Uef: electric energy by electric field 7373 UvdW: semi-empirical vdW energy 7374 7375 (see also PRB 72, 045121(2005) for the energy contributions) 7376 7377 7378 7379 Chemical potential (Hartree) -0.117187500000 7380 7381*********************************************************** 7382*********************************************************** 7383 SCF history at MD=106 7384*********************************************************** 7385*********************************************************** 7386 7387 SCF= 1 NormRD= 1.000000000000 Uele= -15.493608509613 7388 SCF= 2 NormRD= 0.013630378334 Uele= -15.498882220761 7389 SCF= 3 NormRD= 0.009193862582 Uele= -15.497604787847 7390 SCF= 4 NormRD= 0.006455478045 Uele= -15.496792733770 7391 SCF= 5 NormRD= 0.003025279273 Uele= -15.496287007479 7392 SCF= 6 NormRD= 0.001123124129 Uele= -15.496023317064 7393 SCF= 7 NormRD= 0.000462335656 Uele= -15.495584548097 7394 SCF= 8 NormRD= 0.000049231494 Uele= -15.495637512782 7395 SCF= 9 NormRD= 0.000014393566 Uele= -15.495706820184 7396 SCF= 10 NormRD= 0.000005618544 Uele= -15.495682412746 7397 SCF= 11 NormRD= 0.000000960360 Uele= -15.495685871093 7398 SCF= 12 NormRD= 0.000000275435 Uele= -15.495685839325 7399 SCF= 13 NormRD= 0.000000046939 Uele= -15.495686174426 7400 SCF= 14 NormRD= 0.000000012805 Uele= -15.495686049461 7401 SCF= 15 NormRD= 0.000000001267 Uele= -15.495686068340 7402 SCF= 16 NormRD= 0.000000000364 Uele= -15.495686067921 7403 7404******************************************************* 7405 Total energy (Hartree) at MD =106 7406******************************************************* 7407 7408 Uele. -15.495686067921 7409 7410 Ukin. 41.119487824400 7411 UH0. -142.289854261952 7412 UH1. 0.224775938066 7413 Una. -44.918412449920 7414 Unl. 6.171704565524 7415 Uxc0. -8.000655785576 7416 Uxc1. -8.000655785576 7417 Ucore. 98.493465526356 7418 Uhub. 0.000000000000 7419 Ucs. 0.000000000000 7420 Uzs. 0.000000000000 7421 Uzo. 0.000000000000 7422 Uef. 0.000000000000 7423 UvdW 0.000000000000 7424 Utot. -57.200144428677 7425 7426 Note: 7427 7428 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7429 7430 Uene: band energy 7431 Ukin: kinetic energy 7432 UH0: electric part of screened Coulomb energy 7433 UH1: difference electron-electron Coulomb energy 7434 Una: neutral atom potential energy 7435 Unl: non-local potential energy 7436 Uxc0: exchange-correlation energy for alpha spin 7437 Uxc1: exchange-correlation energy for beta spin 7438 Ucore: core-core Coulomb energy 7439 Uhub: LDA+U energy 7440 Ucs: constraint energy for spin orientation 7441 Uzs: Zeeman term for spin magnetic moment 7442 Uzo: Zeeman term for orbital magnetic moment 7443 Uef: electric energy by electric field 7444 UvdW: semi-empirical vdW energy 7445 7446 (see also PRB 72, 045121(2005) for the energy contributions) 7447 7448 7449 7450 Chemical potential (Hartree) -0.117187500000 7451 7452*********************************************************** 7453*********************************************************** 7454 SCF history at MD=107 7455*********************************************************** 7456*********************************************************** 7457 7458 SCF= 1 NormRD= 1.000000000000 Uele= -15.494381621263 7459 SCF= 2 NormRD= 0.000051216679 Uele= -15.494363038455 7460 SCF= 3 NormRD= 0.000021823918 Uele= -15.494365890894 7461 SCF= 4 NormRD= 0.000013252202 Uele= -15.494366506677 7462 SCF= 5 NormRD= 0.000013427530 Uele= -15.494365637925 7463 SCF= 6 NormRD= 0.000005305366 Uele= -15.494367140456 7464 SCF= 7 NormRD= 0.000001202840 Uele= -15.494367077692 7465 SCF= 8 NormRD= 0.000000205071 Uele= -15.494366868848 7466 SCF= 9 NormRD= 0.000000039206 Uele= -15.494366989798 7467 SCF= 10 NormRD= 0.000000015178 Uele= -15.494366965132 7468 SCF= 11 NormRD= 0.000000003668 Uele= -15.494366947091 7469 SCF= 12 NormRD= 0.000000000731 Uele= -15.494366958033 7470 SCF= 13 NormRD= 0.000000000076 Uele= -15.494366956349 7471 SCF= 14 NormRD= 0.000000000011 Uele= -15.494366956308 7472 7473******************************************************* 7474 Total energy (Hartree) at MD =107 7475******************************************************* 7476 7477 Uele. -15.494366956308 7478 7479 Ukin. 41.120164368508 7480 UH0. -142.281566078296 7481 UH1. 0.224814581887 7482 Una. -44.919203324305 7483 Unl. 6.171675173182 7484 Uxc0. -8.000696337511 7485 Uxc1. -8.000696337511 7486 Ucore. 98.485414437353 7487 Uhub. 0.000000000000 7488 Ucs. 0.000000000000 7489 Uzs. 0.000000000000 7490 Uzo. 0.000000000000 7491 Uef. 0.000000000000 7492 UvdW 0.000000000000 7493 Utot. -57.200093516692 7494 7495 Note: 7496 7497 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7498 7499 Uene: band energy 7500 Ukin: kinetic energy 7501 UH0: electric part of screened Coulomb energy 7502 UH1: difference electron-electron Coulomb energy 7503 Una: neutral atom potential energy 7504 Unl: non-local potential energy 7505 Uxc0: exchange-correlation energy for alpha spin 7506 Uxc1: exchange-correlation energy for beta spin 7507 Ucore: core-core Coulomb energy 7508 Uhub: LDA+U energy 7509 Ucs: constraint energy for spin orientation 7510 Uzs: Zeeman term for spin magnetic moment 7511 Uzo: Zeeman term for orbital magnetic moment 7512 Uef: electric energy by electric field 7513 UvdW: semi-empirical vdW energy 7514 7515 (see also PRB 72, 045121(2005) for the energy contributions) 7516 7517 7518 7519 Chemical potential (Hartree) -0.117187500000 7520 7521*********************************************************** 7522*********************************************************** 7523 SCF history at MD=108 7524*********************************************************** 7525*********************************************************** 7526 7527 SCF= 1 NormRD= 1.000000000000 Uele= -15.494336277741 7528 SCF= 2 NormRD= 0.000331534792 Uele= -15.495268324416 7529 SCF= 3 NormRD= 0.000113052228 Uele= -15.495069711148 7530 SCF= 4 NormRD= 0.000058729442 Uele= -15.494961747827 7531 SCF= 5 NormRD= 0.000054734037 Uele= -15.494771707831 7532 SCF= 6 NormRD= 0.000031916312 Uele= -15.494824548073 7533 SCF= 7 NormRD= 0.000005564220 Uele= -15.494824247358 7534 SCF= 8 NormRD= 0.000001752170 Uele= -15.494815486250 7535 SCF= 9 NormRD= 0.000000298814 Uele= -15.494816340910 7536 SCF= 10 NormRD= 0.000000054294 Uele= -15.494816660936 7537 SCF= 11 NormRD= 0.000000024679 Uele= -15.494816668226 7538 SCF= 12 NormRD= 0.000000001958 Uele= -15.494816685570 7539 SCF= 13 NormRD= 0.000000000230 Uele= -15.494816685637 7540 7541******************************************************* 7542 Total energy (Hartree) at MD =108 7543******************************************************* 7544 7545 Uele. -15.494816685637 7546 7547 Ukin. 41.119993490133 7548 UH0. -142.280903985939 7549 UH1. 0.224795427108 7550 Una. -44.919008429284 7551 Unl. 6.171604792357 7552 Uxc0. -8.000692164418 7553 Uxc1. -8.000692164418 7554 Ucore. 98.484781467620 7555 Uhub. 0.000000000000 7556 Ucs. 0.000000000000 7557 Uzs. 0.000000000000 7558 Uzo. 0.000000000000 7559 Uef. 0.000000000000 7560 UvdW 0.000000000000 7561 Utot. -57.200121566841 7562 7563 Note: 7564 7565 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7566 7567 Uene: band energy 7568 Ukin: kinetic energy 7569 UH0: electric part of screened Coulomb energy 7570 UH1: difference electron-electron Coulomb energy 7571 Una: neutral atom potential energy 7572 Unl: non-local potential energy 7573 Uxc0: exchange-correlation energy for alpha spin 7574 Uxc1: exchange-correlation energy for beta spin 7575 Ucore: core-core Coulomb energy 7576 Uhub: LDA+U energy 7577 Ucs: constraint energy for spin orientation 7578 Uzs: Zeeman term for spin magnetic moment 7579 Uzo: Zeeman term for orbital magnetic moment 7580 Uef: electric energy by electric field 7581 UvdW: semi-empirical vdW energy 7582 7583 (see also PRB 72, 045121(2005) for the energy contributions) 7584 7585 7586 7587 Chemical potential (Hartree) -0.117187500000 7588 7589*********************************************************** 7590*********************************************************** 7591 SCF history at MD=109 7592*********************************************************** 7593*********************************************************** 7594 7595 SCF= 1 NormRD= 1.000000000000 Uele= -15.493686498495 7596 SCF= 2 NormRD= 0.000066671807 Uele= -15.493918748867 7597 SCF= 3 NormRD= 0.000026403488 Uele= -15.493869025173 7598 SCF= 4 NormRD= 0.000014934738 Uele= -15.493841663445 7599 SCF= 5 NormRD= 0.000013319396 Uele= -15.493797367921 7600 SCF= 6 NormRD= 0.000007926141 Uele= -15.493807583796 7601 SCF= 7 NormRD= 0.000001427399 Uele= -15.493805176682 7602 SCF= 8 NormRD= 0.000000365654 Uele= -15.493804004148 7603 SCF= 9 NormRD= 0.000000098579 Uele= -15.493804044327 7604 SCF= 10 NormRD= 0.000000027532 Uele= -15.493804069879 7605 SCF= 11 NormRD= 0.000000003627 Uele= -15.493804093035 7606 SCF= 12 NormRD= 0.000000000535 Uele= -15.493804090419 7607 SCF= 13 NormRD= 0.000000000085 Uele= -15.493804090878 7608 7609******************************************************* 7610 Total energy (Hartree) at MD =109 7611******************************************************* 7612 7613 Uele. -15.493804090878 7614 7615 Ukin. 41.120282124790 7616 UH0. -142.276318212077 7617 UH1. 0.224825736240 7618 Una. -44.919295973363 7619 Unl. 6.171637396064 7620 Uxc0. -8.000694976044 7621 Uxc1. -8.000694976044 7622 Ucore. 98.480180068328 7623 Uhub. 0.000000000000 7624 Ucs. 0.000000000000 7625 Uzs. 0.000000000000 7626 Uzo. 0.000000000000 7627 Uef. 0.000000000000 7628 UvdW 0.000000000000 7629 Utot. -57.200078812105 7630 7631 Note: 7632 7633 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7634 7635 Uene: band energy 7636 Ukin: kinetic energy 7637 UH0: electric part of screened Coulomb energy 7638 UH1: difference electron-electron Coulomb energy 7639 Una: neutral atom potential energy 7640 Unl: non-local potential energy 7641 Uxc0: exchange-correlation energy for alpha spin 7642 Uxc1: exchange-correlation energy for beta spin 7643 Ucore: core-core Coulomb energy 7644 Uhub: LDA+U energy 7645 Ucs: constraint energy for spin orientation 7646 Uzs: Zeeman term for spin magnetic moment 7647 Uzo: Zeeman term for orbital magnetic moment 7648 Uef: electric energy by electric field 7649 UvdW: semi-empirical vdW energy 7650 7651 (see also PRB 72, 045121(2005) for the energy contributions) 7652 7653 7654 7655 Chemical potential (Hartree) -0.117187500000 7656 7657*********************************************************** 7658*********************************************************** 7659 SCF history at MD=110 7660*********************************************************** 7661*********************************************************** 7662 7663 SCF= 1 NormRD= 1.000000000000 Uele= -15.496387508606 7664 SCF= 2 NormRD= 0.000320335629 Uele= -15.496945349161 7665 SCF= 3 NormRD= 0.000089325087 Uele= -15.496850694351 7666 SCF= 4 NormRD= 0.000048195263 Uele= -15.496792091841 7667 SCF= 5 NormRD= 0.000056044362 Uele= -15.496661108470 7668 SCF= 6 NormRD= 0.000025910031 Uele= -15.496706544435 7669 SCF= 7 NormRD= 0.000003822477 Uele= -15.496706193569 7670 SCF= 8 NormRD= 0.000000957847 Uele= -15.496697481408 7671 SCF= 9 NormRD= 0.000000261078 Uele= -15.496698976452 7672 SCF= 10 NormRD= 0.000000041537 Uele= -15.496699000784 7673 SCF= 11 NormRD= 0.000000015367 Uele= -15.496699003134 7674 SCF= 12 NormRD= 0.000000002255 Uele= -15.496699012001 7675 SCF= 13 NormRD= 0.000000000262 Uele= -15.496699013914 7676 SCF= 14 NormRD= 0.000000000039 Uele= -15.496699014017 7677 7678******************************************************* 7679 Total energy (Hartree) at MD =110 7680******************************************************* 7681 7682 Uele. -15.496699014017 7683 7684 Ukin. 41.119238064389 7685 UH0. -142.295434372695 7686 UH1. 0.224747650868 7687 Una. -44.918217921295 7688 Unl. 6.171705367887 7689 Uxc0. -8.000656681931 7690 Uxc1. -8.000656681931 7691 Ucore. 98.499094532934 7692 Uhub. 0.000000000000 7693 Ucs. 0.000000000000 7694 Uzs. 0.000000000000 7695 Uzo. 0.000000000000 7696 Uef. 0.000000000000 7697 UvdW 0.000000000000 7698 Utot. -57.200180041774 7699 7700 Note: 7701 7702 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7703 7704 Uene: band energy 7705 Ukin: kinetic energy 7706 UH0: electric part of screened Coulomb energy 7707 UH1: difference electron-electron Coulomb energy 7708 Una: neutral atom potential energy 7709 Unl: non-local potential energy 7710 Uxc0: exchange-correlation energy for alpha spin 7711 Uxc1: exchange-correlation energy for beta spin 7712 Ucore: core-core Coulomb energy 7713 Uhub: LDA+U energy 7714 Ucs: constraint energy for spin orientation 7715 Uzs: Zeeman term for spin magnetic moment 7716 Uzo: Zeeman term for orbital magnetic moment 7717 Uef: electric energy by electric field 7718 UvdW: semi-empirical vdW energy 7719 7720 (see also PRB 72, 045121(2005) for the energy contributions) 7721 7722 7723 7724 Chemical potential (Hartree) -0.117187500000 7725 7726*********************************************************** 7727*********************************************************** 7728 SCF history at MD=111 7729*********************************************************** 7730*********************************************************** 7731 7732 SCF= 1 NormRD= 1.000000000000 Uele= -15.495316847620 7733 SCF= 2 NormRD= 0.000194185447 Uele= -15.495729383826 7734 SCF= 3 NormRD= 0.000060394595 Uele= -15.495646063540 7735 SCF= 4 NormRD= 0.000037642367 Uele= -15.495598281027 7736 SCF= 5 NormRD= 0.000044978323 Uele= -15.495514950933 7737 SCF= 6 NormRD= 0.000019624915 Uele= -15.495550992024 7738 SCF= 7 NormRD= 0.000003223231 Uele= -15.495532616511 7739 SCF= 8 NormRD= 0.000000885204 Uele= -15.495530331506 7740 SCF= 9 NormRD= 0.000000245352 Uele= -15.495530783154 7741 SCF= 10 NormRD= 0.000000065273 Uele= -15.495530939024 7742 SCF= 11 NormRD= 0.000000017748 Uele= -15.495530993567 7743 SCF= 12 NormRD= 0.000000002158 Uele= -15.495530981320 7744 SCF= 13 NormRD= 0.000000000207 Uele= -15.495530984476 7745 SCF= 14 NormRD= 0.000000000063 Uele= -15.495530984305 7746 7747******************************************************* 7748 Total energy (Hartree) at MD =111 7749******************************************************* 7750 7751 Uele. -15.495530984305 7752 7753 Ukin. 41.119697616668 7754 UH0. -142.280331424129 7755 UH1. 0.224769245793 7756 Una. -44.918668292472 7757 Unl. 6.171511271324 7758 Uxc0. -8.000679742793 7759 Uxc1. -8.000679742793 7760 Ucore. 98.484215202755 7761 Uhub. 0.000000000000 7762 Ucs. 0.000000000000 7763 Uzs. 0.000000000000 7764 Uzo. 0.000000000000 7765 Uef. 0.000000000000 7766 UvdW 0.000000000000 7767 Utot. -57.200165865647 7768 7769 Note: 7770 7771 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7772 7773 Uene: band energy 7774 Ukin: kinetic energy 7775 UH0: electric part of screened Coulomb energy 7776 UH1: difference electron-electron Coulomb energy 7777 Una: neutral atom potential energy 7778 Unl: non-local potential energy 7779 Uxc0: exchange-correlation energy for alpha spin 7780 Uxc1: exchange-correlation energy for beta spin 7781 Ucore: core-core Coulomb energy 7782 Uhub: LDA+U energy 7783 Ucs: constraint energy for spin orientation 7784 Uzs: Zeeman term for spin magnetic moment 7785 Uzo: Zeeman term for orbital magnetic moment 7786 Uef: electric energy by electric field 7787 UvdW: semi-empirical vdW energy 7788 7789 (see also PRB 72, 045121(2005) for the energy contributions) 7790 7791 7792 7793 Chemical potential (Hartree) -0.117187500000 7794 7795*********************************************************** 7796*********************************************************** 7797 SCF history at MD=112 7798*********************************************************** 7799*********************************************************** 7800 7801 SCF= 1 NormRD= 1.000000000000 Uele= -15.494341922096 7802 SCF= 2 NormRD= 0.000086059160 Uele= -15.494264957675 7803 SCF= 3 NormRD= 0.000028284260 Uele= -15.494273243539 7804 SCF= 4 NormRD= 0.000016577186 Uele= -15.494279330168 7805 SCF= 5 NormRD= 0.000019322824 Uele= -15.494293075524 7806 SCF= 6 NormRD= 0.000008265803 Uele= -15.494288749898 7807 SCF= 7 NormRD= 0.000001592020 Uele= -15.494289787914 7808 SCF= 8 NormRD= 0.000000276018 Uele= -15.494289941935 7809 SCF= 9 NormRD= 0.000000066781 Uele= -15.494290122677 7810 SCF= 10 NormRD= 0.000000022078 Uele= -15.494290109454 7811 SCF= 11 NormRD= 0.000000003940 Uele= -15.494290071121 7812 SCF= 12 NormRD= 0.000000000731 Uele= -15.494290083237 7813 SCF= 13 NormRD= 0.000000000067 Uele= -15.494290081687 7814 SCF= 14 NormRD= 0.000000000013 Uele= -15.494290081684 7815 7816******************************************************* 7817 Total energy (Hartree) at MD =112 7818******************************************************* 7819 7820 Uele. -15.494290081684 7821 7822 Ukin. 41.120098372440 7823 UH0. -142.283581849930 7824 UH1. 0.224819060632 7825 Una. -44.919149442727 7826 Unl. 6.171750848325 7827 Uxc0. -8.000685177001 7828 Uxc1. -8.000685177001 7829 Ucore. 98.487352147274 7830 Uhub. 0.000000000000 7831 Ucs. 0.000000000000 7832 Uzs. 0.000000000000 7833 Uzo. 0.000000000000 7834 Uef. 0.000000000000 7835 UvdW 0.000000000000 7836 Utot. -57.200081217987 7837 7838 Note: 7839 7840 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7841 7842 Uene: band energy 7843 Ukin: kinetic energy 7844 UH0: electric part of screened Coulomb energy 7845 UH1: difference electron-electron Coulomb energy 7846 Una: neutral atom potential energy 7847 Unl: non-local potential energy 7848 Uxc0: exchange-correlation energy for alpha spin 7849 Uxc1: exchange-correlation energy for beta spin 7850 Ucore: core-core Coulomb energy 7851 Uhub: LDA+U energy 7852 Ucs: constraint energy for spin orientation 7853 Uzs: Zeeman term for spin magnetic moment 7854 Uzo: Zeeman term for orbital magnetic moment 7855 Uef: electric energy by electric field 7856 UvdW: semi-empirical vdW energy 7857 7858 (see also PRB 72, 045121(2005) for the energy contributions) 7859 7860 7861 7862 Chemical potential (Hartree) -0.117187500000 7863 7864*********************************************************** 7865*********************************************************** 7866 SCF history at MD=113 7867*********************************************************** 7868*********************************************************** 7869 7870 SCF= 1 NormRD= 1.000000000000 Uele= -15.494107522406 7871 SCF= 2 NormRD= 0.000030414843 Uele= -15.494231748619 7872 SCF= 3 NormRD= 0.000016004826 Uele= -15.494204529145 7873 SCF= 4 NormRD= 0.000009464638 Uele= -15.494189728161 7874 SCF= 5 NormRD= 0.000004997287 Uele= -15.494168474178 7875 SCF= 6 NormRD= 0.000001813567 Uele= -15.494170647814 7876 SCF= 7 NormRD= 0.000000992808 Uele= -15.494168977057 7877 SCF= 8 NormRD= 0.000000220447 Uele= -15.494168795949 7878 SCF= 9 NormRD= 0.000000049332 Uele= -15.494168822656 7879 SCF= 10 NormRD= 0.000000016281 Uele= -15.494168828805 7880 SCF= 11 NormRD= 0.000000002524 Uele= -15.494168845651 7881 SCF= 12 NormRD= 0.000000000285 Uele= -15.494168841611 7882 SCF= 13 NormRD= 0.000000000043 Uele= -15.494168841492 7883 7884******************************************************* 7885 Total energy (Hartree) at MD =113 7886******************************************************* 7887 7888 Uele. -15.494168841492 7889 7890 Ukin. 41.120013448412 7891 UH0. -142.282973827846 7892 UH1. 0.224820508458 7893 Una. -44.919019636144 7894 Unl. 6.171760859091 7895 Uxc0. -8.000671974583 7896 Uxc1. -8.000671974583 7897 Ucore. 98.486664949957 7898 Uhub. 0.000000000000 7899 Ucs. 0.000000000000 7900 Uzs. 0.000000000000 7901 Uzo. 0.000000000000 7902 Uef. 0.000000000000 7903 UvdW 0.000000000000 7904 Utot. -57.200077647239 7905 7906 Note: 7907 7908 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7909 7910 Uene: band energy 7911 Ukin: kinetic energy 7912 UH0: electric part of screened Coulomb energy 7913 UH1: difference electron-electron Coulomb energy 7914 Una: neutral atom potential energy 7915 Unl: non-local potential energy 7916 Uxc0: exchange-correlation energy for alpha spin 7917 Uxc1: exchange-correlation energy for beta spin 7918 Ucore: core-core Coulomb energy 7919 Uhub: LDA+U energy 7920 Ucs: constraint energy for spin orientation 7921 Uzs: Zeeman term for spin magnetic moment 7922 Uzo: Zeeman term for orbital magnetic moment 7923 Uef: electric energy by electric field 7924 UvdW: semi-empirical vdW energy 7925 7926 (see also PRB 72, 045121(2005) for the energy contributions) 7927 7928 7929 7930 Chemical potential (Hartree) -0.117187500000 7931 7932*********************************************************** 7933*********************************************************** 7934 SCF history at MD=114 7935*********************************************************** 7936*********************************************************** 7937 7938 SCF= 1 NormRD= 1.000000000000 Uele= -15.494725109302 7939 SCF= 2 NormRD= 0.000062044019 Uele= -15.494969329322 7940 SCF= 3 NormRD= 0.000030738813 Uele= -15.494916767843 7941 SCF= 4 NormRD= 0.000018075156 Uele= -15.494888203630 7942 SCF= 5 NormRD= 0.000012309036 Uele= -15.494844465086 7943 SCF= 6 NormRD= 0.000006392886 Uele= -15.494850004012 7944 SCF= 7 NormRD= 0.000002053039 Uele= -15.494848093543 7945 SCF= 8 NormRD= 0.000000318300 Uele= -15.494846742418 7946 SCF= 9 NormRD= 0.000000083031 Uele= -15.494846799724 7947 SCF= 10 NormRD= 0.000000031014 Uele= -15.494846781511 7948 SCF= 11 NormRD= 0.000000005404 Uele= -15.494846811862 7949 SCF= 12 NormRD= 0.000000000607 Uele= -15.494846802441 7950 SCF= 13 NormRD= 0.000000000102 Uele= -15.494846802203 7951 7952******************************************************* 7953 Total energy (Hartree) at MD =114 7954******************************************************* 7955 7956 Uele. -15.494846802203 7957 7958 Ukin. 41.120269316843 7959 UH0. -142.285734787255 7960 UH1. 0.224808998856 7961 Una. -44.919438576003 7962 Unl. 6.171703056424 7963 Uxc0. -8.000721521925 7964 Uxc1. -8.000721521925 7965 Ucore. 98.489732615372 7966 Uhub. 0.000000000000 7967 Ucs. 0.000000000000 7968 Uzs. 0.000000000000 7969 Uzo. 0.000000000000 7970 Uef. 0.000000000000 7971 UvdW 0.000000000000 7972 Utot. -57.200102419613 7973 7974 Note: 7975 7976 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7977 7978 Uene: band energy 7979 Ukin: kinetic energy 7980 UH0: electric part of screened Coulomb energy 7981 UH1: difference electron-electron Coulomb energy 7982 Una: neutral atom potential energy 7983 Unl: non-local potential energy 7984 Uxc0: exchange-correlation energy for alpha spin 7985 Uxc1: exchange-correlation energy for beta spin 7986 Ucore: core-core Coulomb energy 7987 Uhub: LDA+U energy 7988 Ucs: constraint energy for spin orientation 7989 Uzs: Zeeman term for spin magnetic moment 7990 Uzo: Zeeman term for orbital magnetic moment 7991 Uef: electric energy by electric field 7992 UvdW: semi-empirical vdW energy 7993 7994 (see also PRB 72, 045121(2005) for the energy contributions) 7995 7996 7997 7998 Chemical potential (Hartree) -0.117187500000 7999 8000*********************************************************** 8001*********************************************************** 8002 SCF history at MD=115 8003*********************************************************** 8004*********************************************************** 8005 8006 SCF= 1 NormRD= 1.000000000000 Uele= -15.495674433246 8007 SCF= 2 NormRD= 0.004775612321 Uele= -15.497787637249 8008 SCF= 3 NormRD= 0.003086165524 Uele= -15.497285961530 8009 SCF= 4 NormRD= 0.002169539878 Uele= -15.496968832869 8010 SCF= 5 NormRD= 0.001450182590 Uele= -15.496806212159 8011 SCF= 6 NormRD= 0.000375236208 Uele= -15.496695969240 8012 SCF= 7 NormRD= 0.000144789602 Uele= -15.496488847260 8013 SCF= 8 NormRD= 0.000021979814 Uele= -15.496527692061 8014 SCF= 9 NormRD= 0.000007982724 Uele= -15.496544102546 8015 SCF= 10 NormRD= 0.000001939513 Uele= -15.496539401601 8016 SCF= 11 NormRD= 0.000000582363 Uele= -15.496540653068 8017 SCF= 12 NormRD= 0.000000094027 Uele= -15.496539859609 8018 SCF= 13 NormRD= 0.000000015004 Uele= -15.496540090052 8019 SCF= 14 NormRD= 0.000000003618 Uele= -15.496540048408 8020 SCF= 15 NormRD= 0.000000000368 Uele= -15.496540053423 8021 SCF= 16 NormRD= 0.000000000038 Uele= -15.496540053503 8022 8023******************************************************* 8024 Total energy (Hartree) at MD =115 8025******************************************************* 8026 8027 Uele. -15.496540053503 8028 8029 Ukin. 41.120030300745 8030 UH0. -142.290173086676 8031 UH1. 0.224765029666 8032 Una. -44.919291004581 8033 Unl. 6.171576123583 8034 Uxc0. -8.000745263090 8035 Uxc1. -8.000745263090 8036 Ucore. 98.494401728477 8037 Uhub. 0.000000000000 8038 Ucs. 0.000000000000 8039 Uzs. 0.000000000000 8040 Uzo. 0.000000000000 8041 Uef. 0.000000000000 8042 UvdW 0.000000000000 8043 Utot. -57.200181434964 8044 8045 Note: 8046 8047 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8048 8049 Uene: band energy 8050 Ukin: kinetic energy 8051 UH0: electric part of screened Coulomb energy 8052 UH1: difference electron-electron Coulomb energy 8053 Una: neutral atom potential energy 8054 Unl: non-local potential energy 8055 Uxc0: exchange-correlation energy for alpha spin 8056 Uxc1: exchange-correlation energy for beta spin 8057 Ucore: core-core Coulomb energy 8058 Uhub: LDA+U energy 8059 Ucs: constraint energy for spin orientation 8060 Uzs: Zeeman term for spin magnetic moment 8061 Uzo: Zeeman term for orbital magnetic moment 8062 Uef: electric energy by electric field 8063 UvdW: semi-empirical vdW energy 8064 8065 (see also PRB 72, 045121(2005) for the energy contributions) 8066 8067 8068 8069 Chemical potential (Hartree) -0.117187500000 8070 8071*********************************************************** 8072*********************************************************** 8073 SCF history at MD=116 8074*********************************************************** 8075*********************************************************** 8076 8077 SCF= 1 NormRD= 1.000000000000 Uele= -15.496671628410 8078 SCF= 2 NormRD= 0.000152721500 Uele= -15.497037472731 8079 SCF= 3 NormRD= 0.000043400286 Uele= -15.496963278573 8080 SCF= 4 NormRD= 0.000023150062 Uele= -15.496921070487 8081 SCF= 5 NormRD= 0.000027348554 Uele= -15.496838420786 8082 SCF= 6 NormRD= 0.000010830900 Uele= -15.496865957676 8083 SCF= 7 NormRD= 0.000002490608 Uele= -15.496863754062 8084 SCF= 8 NormRD= 0.000000669134 Uele= -15.496860923381 8085 SCF= 9 NormRD= 0.000000148245 Uele= -15.496861169788 8086 SCF= 10 NormRD= 0.000000042803 Uele= -15.496861218455 8087 SCF= 11 NormRD= 0.000000006981 Uele= -15.496861258123 8088 SCF= 12 NormRD= 0.000000001176 Uele= -15.496861254151 8089 SCF= 13 NormRD= 0.000000000160 Uele= -15.496861255393 8090 SCF= 14 NormRD= 0.000000000034 Uele= -15.496861255480 8091 8092******************************************************* 8093 Total energy (Hartree) at MD =116 8094******************************************************* 8095 8096 Uele. -15.496861255480 8097 8098 Ukin. 41.120276078446 8099 UH0. -142.292002574007 8100 UH1. 0.224761437238 8101 Una. -44.919670864752 8102 Unl. 6.171558293919 8103 Uxc0. -8.000782315900 8104 Uxc1. -8.000782315900 8105 Ucore. 98.496453142165 8106 Uhub. 0.000000000000 8107 Ucs. 0.000000000000 8108 Uzs. 0.000000000000 8109 Uzo. 0.000000000000 8110 Uef. 0.000000000000 8111 UvdW 0.000000000000 8112 Utot. -57.200189118792 8113 8114 Note: 8115 8116 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8117 8118 Uene: band energy 8119 Ukin: kinetic energy 8120 UH0: electric part of screened Coulomb energy 8121 UH1: difference electron-electron Coulomb energy 8122 Una: neutral atom potential energy 8123 Unl: non-local potential energy 8124 Uxc0: exchange-correlation energy for alpha spin 8125 Uxc1: exchange-correlation energy for beta spin 8126 Ucore: core-core Coulomb energy 8127 Uhub: LDA+U energy 8128 Ucs: constraint energy for spin orientation 8129 Uzs: Zeeman term for spin magnetic moment 8130 Uzo: Zeeman term for orbital magnetic moment 8131 Uef: electric energy by electric field 8132 UvdW: semi-empirical vdW energy 8133 8134 (see also PRB 72, 045121(2005) for the energy contributions) 8135 8136 8137 8138 Chemical potential (Hartree) -0.117187500000 8139 8140*********************************************************** 8141*********************************************************** 8142 SCF history at MD=117 8143*********************************************************** 8144*********************************************************** 8145 8146 SCF= 1 NormRD= 1.000000000000 Uele= -15.491973908856 8147 SCF= 2 NormRD= 0.000485697271 Uele= -15.492734246918 8148 SCF= 3 NormRD= 0.000129729679 Uele= -15.492581127476 8149 SCF= 4 NormRD= 0.000069281801 Uele= -15.492495324169 8150 SCF= 5 NormRD= 0.000082830804 Uele= -15.492337933111 8151 SCF= 6 NormRD= 0.000034328521 Uele= -15.492399910372 8152 SCF= 7 NormRD= 0.000005479832 Uele= -15.492385189835 8153 SCF= 8 NormRD= 0.000001998897 Uele= -15.492379665706 8154 SCF= 9 NormRD= 0.000000358243 Uele= -15.492381062797 8155 SCF= 10 NormRD= 0.000000067161 Uele= -15.492381363857 8156 SCF= 11 NormRD= 0.000000020981 Uele= -15.492381364498 8157 8158******************************************************* 8159 Total energy (Hartree) at MD =117 8160******************************************************* 8161 8162 Uele. -15.492381364498 8163 8164 Ukin. 41.118546227080 8165 UH0. -142.272867214018 8166 UH1. 0.224831186725 8167 Una. -44.916755487512 8168 Unl. 6.171870493006 8169 Uxc0. -8.000454740139 8170 Uxc1. -8.000454740139 8171 Ucore. 98.475251102404 8172 Uhub. 0.000000000000 8173 Ucs. 0.000000000000 8174 Uzs. 0.000000000000 8175 Uzo. 0.000000000000 8176 Uef. 0.000000000000 8177 UvdW 0.000000000000 8178 Utot. -57.200033172594 8179 8180 Note: 8181 8182 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8183 8184 Uene: band energy 8185 Ukin: kinetic energy 8186 UH0: electric part of screened Coulomb energy 8187 UH1: difference electron-electron Coulomb energy 8188 Una: neutral atom potential energy 8189 Unl: non-local potential energy 8190 Uxc0: exchange-correlation energy for alpha spin 8191 Uxc1: exchange-correlation energy for beta spin 8192 Ucore: core-core Coulomb energy 8193 Uhub: LDA+U energy 8194 Ucs: constraint energy for spin orientation 8195 Uzs: Zeeman term for spin magnetic moment 8196 Uzo: Zeeman term for orbital magnetic moment 8197 Uef: electric energy by electric field 8198 UvdW: semi-empirical vdW energy 8199 8200 (see also PRB 72, 045121(2005) for the energy contributions) 8201 8202 8203 8204 Chemical potential (Hartree) -0.117187500000 8205 8206*********************************************************** 8207*********************************************************** 8208 SCF history at MD=118 8209*********************************************************** 8210*********************************************************** 8211 8212 SCF= 1 NormRD= 1.000000000000 Uele= -15.495297875116 8213 SCF= 2 NormRD= 0.000298466339 Uele= -15.495096944711 8214 SCF= 3 NormRD= 0.000064872040 Uele= -15.495151827854 8215 SCF= 4 NormRD= 0.000034985542 Uele= -15.495175506465 8216 SCF= 5 NormRD= 0.000046710292 Uele= -15.495218952029 8217 SCF= 6 NormRD= 0.000011398258 Uele= -15.495198989982 8218 SCF= 7 NormRD= 0.000002755540 Uele= -15.495204570759 8219 SCF= 8 NormRD= 0.000000640637 Uele= -15.495205604861 8220 SCF= 9 NormRD= 0.000000174218 Uele= -15.495205478317 8221 SCF= 10 NormRD= 0.000000050902 Uele= -15.495205538863 8222 SCF= 11 NormRD= 0.000000010131 Uele= -15.495205473714 8223 SCF= 12 NormRD= 0.000000001895 Uele= -15.495205497667 8224 SCF= 13 NormRD= 0.000000000366 Uele= -15.495205493197 8225 SCF= 14 NormRD= 0.000000000046 Uele= -15.495205493901 8226 8227******************************************************* 8228 Total energy (Hartree) at MD =118 8229******************************************************* 8230 8231 Uele. -15.495205493901 8232 8233 Ukin. 41.119106430331 8234 UH0. -142.282378524148 8235 UH1. 0.224777859266 8236 Una. -44.917897724042 8237 Unl. 6.171671126131 8238 Uxc0. -8.000597820501 8239 Uxc1. -8.000597820501 8240 Ucore. 98.485771413411 8241 Uhub. 0.000000000000 8242 Ucs. 0.000000000000 8243 Uzs. 0.000000000000 8244 Uzo. 0.000000000000 8245 Uef. 0.000000000000 8246 UvdW 0.000000000000 8247 Utot. -57.200145060054 8248 8249 Note: 8250 8251 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8252 8253 Uene: band energy 8254 Ukin: kinetic energy 8255 UH0: electric part of screened Coulomb energy 8256 UH1: difference electron-electron Coulomb energy 8257 Una: neutral atom potential energy 8258 Unl: non-local potential energy 8259 Uxc0: exchange-correlation energy for alpha spin 8260 Uxc1: exchange-correlation energy for beta spin 8261 Ucore: core-core Coulomb energy 8262 Uhub: LDA+U energy 8263 Ucs: constraint energy for spin orientation 8264 Uzs: Zeeman term for spin magnetic moment 8265 Uzo: Zeeman term for orbital magnetic moment 8266 Uef: electric energy by electric field 8267 UvdW: semi-empirical vdW energy 8268 8269 (see also PRB 72, 045121(2005) for the energy contributions) 8270 8271 8272 8273 Chemical potential (Hartree) -0.117187500000 8274 8275*********************************************************** 8276*********************************************************** 8277 SCF history at MD=119 8278*********************************************************** 8279*********************************************************** 8280 8281 SCF= 1 NormRD= 1.000000000000 Uele= -15.492072069278 8282 SCF= 2 NormRD= 0.000180926153 Uele= -15.491846396619 8283 SCF= 3 NormRD= 0.000054188780 Uele= -15.491887679878 8284 SCF= 4 NormRD= 0.000032406775 Uele= -15.491911372686 8285 SCF= 5 NormRD= 0.000038939657 Uele= -15.491950157917 8286 SCF= 6 NormRD= 0.000017229147 Uele= -15.491933148223 8287 SCF= 7 NormRD= 0.000002128190 Uele= -15.491942811110 8288 SCF= 8 NormRD= 0.000000715425 Uele= -15.491943730521 8289 SCF= 9 NormRD= 0.000000167124 Uele= -15.491943533916 8290 SCF= 10 NormRD= 0.000000038004 Uele= -15.491943567982 8291 SCF= 11 NormRD= 0.000000009855 Uele= -15.491943501240 8292 SCF= 12 NormRD= 0.000000001629 Uele= -15.491943526904 8293 SCF= 13 NormRD= 0.000000000184 Uele= -15.491943523584 8294 SCF= 14 NormRD= 0.000000000030 Uele= -15.491943523455 8295 8296******************************************************* 8297 Total energy (Hartree) at MD =119 8298******************************************************* 8299 8300 Uele. -15.491943523455 8301 8302 Ukin. 41.119859745563 8303 UH0. -142.277518184164 8304 UH1. 0.224866490822 8305 Una. -44.918492610428 8306 Unl. 6.171932555417 8307 Uxc0. -8.000599277181 8308 Uxc1. -8.000599277181 8309 Ucore. 98.480570331591 8310 Uhub. 0.000000000000 8311 Ucs. 0.000000000000 8312 Uzs. 0.000000000000 8313 Uzo. 0.000000000000 8314 Uef. 0.000000000000 8315 UvdW 0.000000000000 8316 Utot. -57.199980225563 8317 8318 Note: 8319 8320 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8321 8322 Uene: band energy 8323 Ukin: kinetic energy 8324 UH0: electric part of screened Coulomb energy 8325 UH1: difference electron-electron Coulomb energy 8326 Una: neutral atom potential energy 8327 Unl: non-local potential energy 8328 Uxc0: exchange-correlation energy for alpha spin 8329 Uxc1: exchange-correlation energy for beta spin 8330 Ucore: core-core Coulomb energy 8331 Uhub: LDA+U energy 8332 Ucs: constraint energy for spin orientation 8333 Uzs: Zeeman term for spin magnetic moment 8334 Uzo: Zeeman term for orbital magnetic moment 8335 Uef: electric energy by electric field 8336 UvdW: semi-empirical vdW energy 8337 8338 (see also PRB 72, 045121(2005) for the energy contributions) 8339 8340 8341 8342 Chemical potential (Hartree) -0.117187500000 8343 8344*********************************************************** 8345*********************************************************** 8346 SCF history at MD=120 8347*********************************************************** 8348*********************************************************** 8349 8350 SCF= 1 NormRD= 1.000000000000 Uele= -15.491074386862 8351 SCF= 2 NormRD= 0.000194790147 Uele= -15.491310008375 8352 SCF= 3 NormRD= 0.000046072183 Uele= -15.491264658049 8353 SCF= 4 NormRD= 0.000026103997 Uele= -15.491237408964 8354 SCF= 5 NormRD= 0.000031873821 Uele= -15.491182171081 8355 SCF= 6 NormRD= 0.000012671289 Uele= -15.491211176774 8356 SCF= 7 NormRD= 0.000002228939 Uele= -15.491201117575 8357 SCF= 8 NormRD= 0.000000625983 Uele= -15.491198979466 8358 SCF= 9 NormRD= 0.000000179213 Uele= -15.491199591255 8359 SCF= 10 NormRD= 0.000000031966 Uele= -15.491199711856 8360 SCF= 11 NormRD= 0.000000008396 Uele= -15.491199736501 8361 SCF= 12 NormRD= 0.000000002369 Uele= -15.491199724091 8362 SCF= 13 NormRD= 0.000000000131 Uele= -15.491199727500 8363 SCF= 14 NormRD= 0.000000000027 Uele= -15.491199727623 8364 8365******************************************************* 8366 Total energy (Hartree) at MD =120 8367******************************************************* 8368 8369 Uele. -15.491199727623 8370 8371 Ukin. 41.118608432379 8372 UH0. -142.270077576762 8373 UH1. 0.224858507756 8374 Una. -44.916718189590 8375 Unl. 6.171977846013 8376 Uxc0. -8.000429628065 8377 Uxc1. -8.000429628065 8378 Ucore. 98.472232751355 8379 Uhub. 0.000000000000 8380 Ucs. 0.000000000000 8381 Uzs. 0.000000000000 8382 Uzo. 0.000000000000 8383 Uef. 0.000000000000 8384 UvdW 0.000000000000 8385 Utot. -57.199977484978 8386 8387 Note: 8388 8389 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8390 8391 Uene: band energy 8392 Ukin: kinetic energy 8393 UH0: electric part of screened Coulomb energy 8394 UH1: difference electron-electron Coulomb energy 8395 Una: neutral atom potential energy 8396 Unl: non-local potential energy 8397 Uxc0: exchange-correlation energy for alpha spin 8398 Uxc1: exchange-correlation energy for beta spin 8399 Ucore: core-core Coulomb energy 8400 Uhub: LDA+U energy 8401 Ucs: constraint energy for spin orientation 8402 Uzs: Zeeman term for spin magnetic moment 8403 Uzo: Zeeman term for orbital magnetic moment 8404 Uef: electric energy by electric field 8405 UvdW: semi-empirical vdW energy 8406 8407 (see also PRB 72, 045121(2005) for the energy contributions) 8408 8409 8410 8411 Chemical potential (Hartree) -0.117187500000 8412 8413*********************************************************** 8414*********************************************************** 8415 SCF history at MD=121 8416*********************************************************** 8417*********************************************************** 8418 8419 SCF= 1 NormRD= 1.000000000000 Uele= -15.491851176405 8420 SCF= 2 NormRD= 0.000095798385 Uele= -15.491546118832 8421 SCF= 3 NormRD= 0.000040969301 Uele= -15.491616646533 8422 SCF= 4 NormRD= 0.000019432998 Uele= -15.491652449982 8423 SCF= 5 NormRD= 0.000008344821 Uele= -15.491706310312 8424 SCF= 6 NormRD= 0.000008229913 Uele= -15.491696339580 8425 SCF= 7 NormRD= 0.000001561315 Uele= -15.491695596763 8426 SCF= 8 NormRD= 0.000000548211 Uele= -15.491696976780 8427 SCF= 9 NormRD= 0.000000073945 Uele= -15.491696910325 8428 SCF= 10 NormRD= 0.000000015896 Uele= -15.491696869129 8429 SCF= 11 NormRD= 0.000000005323 Uele= -15.491696846118 8430 SCF= 12 NormRD= 0.000000000847 Uele= -15.491696852862 8431 SCF= 13 NormRD= 0.000000000094 Uele= -15.491696851288 8432 SCF= 14 NormRD= 0.000000000023 Uele= -15.491696851353 8433 8434******************************************************* 8435 Total energy (Hartree) at MD =121 8436******************************************************* 8437 8438 Uele. -15.491696851353 8439 8440 Ukin. 41.119001434092 8441 UH0. -142.272335428672 8442 UH1. 0.224857159600 8443 Una. -44.917351115012 8444 Unl. 6.171946088833 8445 Uxc0. -8.000487350585 8446 Uxc1. -8.000487350585 8447 Ucore. 98.474865067313 8448 Uhub. 0.000000000000 8449 Ucs. 0.000000000000 8450 Uzs. 0.000000000000 8451 Uzo. 0.000000000000 8452 Uef. 0.000000000000 8453 UvdW 0.000000000000 8454 Utot. -57.199991495017 8455 8456 Note: 8457 8458 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8459 8460 Uene: band energy 8461 Ukin: kinetic energy 8462 UH0: electric part of screened Coulomb energy 8463 UH1: difference electron-electron Coulomb energy 8464 Una: neutral atom potential energy 8465 Unl: non-local potential energy 8466 Uxc0: exchange-correlation energy for alpha spin 8467 Uxc1: exchange-correlation energy for beta spin 8468 Ucore: core-core Coulomb energy 8469 Uhub: LDA+U energy 8470 Ucs: constraint energy for spin orientation 8471 Uzs: Zeeman term for spin magnetic moment 8472 Uzo: Zeeman term for orbital magnetic moment 8473 Uef: electric energy by electric field 8474 UvdW: semi-empirical vdW energy 8475 8476 (see also PRB 72, 045121(2005) for the energy contributions) 8477 8478 8479 8480 Chemical potential (Hartree) -0.117187500000 8481 8482*********************************************************** 8483*********************************************************** 8484 SCF history at MD=122 8485*********************************************************** 8486*********************************************************** 8487 8488 SCF= 1 NormRD= 1.000000000000 Uele= -15.490996133660 8489 SCF= 2 NormRD= 0.000054961414 Uele= -15.490825857770 8490 SCF= 3 NormRD= 0.000025724632 Uele= -15.490867404964 8491 SCF= 4 NormRD= 0.000013385181 Uele= -15.490888105856 8492 SCF= 5 NormRD= 0.000004563451 Uele= -15.490914522800 8493 SCF= 6 NormRD= 0.000004454112 Uele= -15.490910916187 8494 SCF= 7 NormRD= 0.000000986494 Uele= -15.490912019208 8495 SCF= 8 NormRD= 0.000000279192 Uele= -15.490912700017 8496 SCF= 9 NormRD= 0.000000050170 Uele= -15.490912667128 8497 SCF= 10 NormRD= 0.000000012234 Uele= -15.490912626333 8498 SCF= 11 NormRD= 0.000000003129 Uele= -15.490912620475 8499 SCF= 12 NormRD= 0.000000000443 Uele= -15.490912626431 8500 SCF= 13 NormRD= 0.000000000056 Uele= -15.490912625860 8501 8502******************************************************* 8503 Total energy (Hartree) at MD =122 8504******************************************************* 8505 8506 Uele. -15.490912625860 8507 8508 Ukin. 41.118733570732 8509 UH0. -142.270160684769 8510 UH1. 0.224867656091 8511 Una. -44.916847657517 8512 Unl. 6.172007708495 8513 Uxc0. -8.000438483753 8514 Uxc1. -8.000438483753 8515 Ucore. 98.472315117728 8516 Uhub. 0.000000000000 8517 Ucs. 0.000000000000 8518 Uzs. 0.000000000000 8519 Uzo. 0.000000000000 8520 Uef. 0.000000000000 8521 UvdW 0.000000000000 8522 Utot. -57.199961256744 8523 8524 Note: 8525 8526 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8527 8528 Uene: band energy 8529 Ukin: kinetic energy 8530 UH0: electric part of screened Coulomb energy 8531 UH1: difference electron-electron Coulomb energy 8532 Una: neutral atom potential energy 8533 Unl: non-local potential energy 8534 Uxc0: exchange-correlation energy for alpha spin 8535 Uxc1: exchange-correlation energy for beta spin 8536 Ucore: core-core Coulomb energy 8537 Uhub: LDA+U energy 8538 Ucs: constraint energy for spin orientation 8539 Uzs: Zeeman term for spin magnetic moment 8540 Uzo: Zeeman term for orbital magnetic moment 8541 Uef: electric energy by electric field 8542 UvdW: semi-empirical vdW energy 8543 8544 (see also PRB 72, 045121(2005) for the energy contributions) 8545 8546 8547 8548 Chemical potential (Hartree) -0.117187500000 8549 8550*********************************************************** 8551*********************************************************** 8552 SCF history at MD=123 8553*********************************************************** 8554*********************************************************** 8555 8556 SCF= 1 NormRD= 1.000000000000 Uele= -15.489498177393 8557 SCF= 2 NormRD= 0.000061499441 Uele= -15.489584718760 8558 SCF= 3 NormRD= 0.000026823049 Uele= -15.489568127199 8559 SCF= 4 NormRD= 0.000017982701 Uele= -15.489559181521 8560 SCF= 5 NormRD= 0.000018772972 Uele= -15.489550438830 8561 SCF= 6 NormRD= 0.000010404233 Uele= -15.489551907911 8562 SCF= 7 NormRD= 0.000000928612 Uele= -15.489547283884 8563 SCF= 8 NormRD= 0.000000468097 Uele= -15.489546553268 8564 SCF= 9 NormRD= 0.000000059072 Uele= -15.489547065236 8565 SCF= 10 NormRD= 0.000000015378 Uele= -15.489547103799 8566 SCF= 11 NormRD= 0.000000002979 Uele= -15.489547081180 8567 SCF= 12 NormRD= 0.000000000400 Uele= -15.489547085990 8568 SCF= 13 NormRD= 0.000000000159 Uele= -15.489547086296 8569 8570******************************************************* 8571 Total energy (Hartree) at MD =123 8572******************************************************* 8573 8574 Uele. -15.489547086296 8575 8576 Ukin. 41.118603209958 8577 UH0. -142.267393986330 8578 UH1. 0.224895303441 8579 Una. -44.916494257419 8580 Unl. 6.172145790776 8581 Uxc0. -8.000392573680 8582 Uxc1. -8.000392573680 8583 Ucore. 98.469129124604 8584 Uhub. 0.000000000000 8585 Ucs. 0.000000000000 8586 Uzs. 0.000000000000 8587 Uzo. 0.000000000000 8588 Uef. 0.000000000000 8589 UvdW 0.000000000000 8590 Utot. -57.199899962330 8591 8592 Note: 8593 8594 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8595 8596 Uene: band energy 8597 Ukin: kinetic energy 8598 UH0: electric part of screened Coulomb energy 8599 UH1: difference electron-electron Coulomb energy 8600 Una: neutral atom potential energy 8601 Unl: non-local potential energy 8602 Uxc0: exchange-correlation energy for alpha spin 8603 Uxc1: exchange-correlation energy for beta spin 8604 Ucore: core-core Coulomb energy 8605 Uhub: LDA+U energy 8606 Ucs: constraint energy for spin orientation 8607 Uzs: Zeeman term for spin magnetic moment 8608 Uzo: Zeeman term for orbital magnetic moment 8609 Uef: electric energy by electric field 8610 UvdW: semi-empirical vdW energy 8611 8612 (see also PRB 72, 045121(2005) for the energy contributions) 8613 8614 8615 8616 Chemical potential (Hartree) -0.117187500000 8617 8618*********************************************************** 8619*********************************************************** 8620 SCF history at MD=124 8621*********************************************************** 8622*********************************************************** 8623 8624 SCF= 1 NormRD= 1.000000000000 Uele= -15.490829333446 8625 SCF= 2 NormRD= 0.010309477910 Uele= -15.495074614548 8626 SCF= 3 NormRD= 0.006345896943 Uele= -15.494169836428 8627 SCF= 4 NormRD= 0.004461454174 Uele= -15.493523942412 8628 SCF= 5 NormRD= 0.003719110417 Uele= -15.492795176134 8629 SCF= 6 NormRD= 0.000726999637 Uele= -15.492848129131 8630 SCF= 7 NormRD= 0.000318557763 Uele= -15.492491532505 8631 SCF= 8 NormRD= 0.000044103028 Uele= -15.492510903144 8632 SCF= 9 NormRD= 0.000014877799 Uele= -15.492547049394 8633 SCF= 10 NormRD= 0.000003717265 Uele= -15.492539738189 8634 SCF= 11 NormRD= 0.000001227892 Uele= -15.492541961464 8635 SCF= 12 NormRD= 0.000000207024 Uele= -15.492540235944 8636 SCF= 13 NormRD= 0.000000030419 Uele= -15.492540751129 8637 SCF= 14 NormRD= 0.000000008161 Uele= -15.492540664708 8638 SCF= 15 NormRD= 0.000000000843 Uele= -15.492540675344 8639 SCF= 16 NormRD= 0.000000000215 Uele= -15.492540675460 8640 8641******************************************************* 8642 Total energy (Hartree) at MD =124 8643******************************************************* 8644 8645 Uele. -15.492540675460 8646 8647 Ukin. 41.117210382626 8648 UH0. -142.268580869116 8649 UH1. 0.224794219717 8650 Una. -44.914762401170 8651 Unl. 6.171757881868 8652 Uxc0. -8.000299145761 8653 Uxc1. -8.000299145761 8654 Ucore. 98.470101211498 8655 Uhub. 0.000000000000 8656 Ucs. 0.000000000000 8657 Uzs. 0.000000000000 8658 Uzo. 0.000000000000 8659 Uef. 0.000000000000 8660 UvdW 0.000000000000 8661 Utot. -57.200077866101 8662 8663 Note: 8664 8665 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8666 8667 Uene: band energy 8668 Ukin: kinetic energy 8669 UH0: electric part of screened Coulomb energy 8670 UH1: difference electron-electron Coulomb energy 8671 Una: neutral atom potential energy 8672 Unl: non-local potential energy 8673 Uxc0: exchange-correlation energy for alpha spin 8674 Uxc1: exchange-correlation energy for beta spin 8675 Ucore: core-core Coulomb energy 8676 Uhub: LDA+U energy 8677 Ucs: constraint energy for spin orientation 8678 Uzs: Zeeman term for spin magnetic moment 8679 Uzo: Zeeman term for orbital magnetic moment 8680 Uef: electric energy by electric field 8681 UvdW: semi-empirical vdW energy 8682 8683 (see also PRB 72, 045121(2005) for the energy contributions) 8684 8685 8686 8687 Chemical potential (Hartree) -0.117187500000 8688 8689*********************************************************** 8690*********************************************************** 8691 SCF history at MD=125 8692*********************************************************** 8693*********************************************************** 8694 8695 SCF= 1 NormRD= 1.000000000000 Uele= -15.492885374874 8696 SCF= 2 NormRD= 0.000907312901 Uele= -15.495429209983 8697 SCF= 3 NormRD= 0.000326126972 Uele= -15.494870998557 8698 SCF= 4 NormRD= 0.000170573488 Uele= -15.494574468794 8699 SCF= 5 NormRD= 0.000143159735 Uele= -15.494085139194 8700 SCF= 6 NormRD= 0.000100473127 Uele= -15.494215490713 8701 SCF= 7 NormRD= 0.000015291024 Uele= -15.494206681425 8702 SCF= 8 NormRD= 0.000004839755 Uele= -15.494186319321 8703 SCF= 9 NormRD= 0.000000861690 Uele= -15.494188083163 8704 SCF= 10 NormRD= 0.000000134843 Uele= -15.494189063257 8705 SCF= 11 NormRD= 0.000000027199 Uele= -15.494189179943 8706 SCF= 12 NormRD= 0.000000008244 Uele= -15.494189153551 8707 SCF= 13 NormRD= 0.000000000717 Uele= -15.494189163317 8708 SCF= 14 NormRD= 0.000000000216 Uele= -15.494189163871 8709 8710******************************************************* 8711 Total energy (Hartree) at MD =125 8712******************************************************* 8713 8714 Uele. -15.494189163871 8715 8716 Ukin. 41.118094892057 8717 UH0. -142.275109888183 8718 UH1. 0.224778405392 8719 Una. -44.916323317883 8720 Unl. 6.171674487516 8721 Uxc0. -8.000443070975 8722 Uxc1. -8.000443070975 8723 Ucore. 98.477641359181 8724 Uhub. 0.000000000000 8725 Ucs. 0.000000000000 8726 Uzs. 0.000000000000 8727 Uzo. 0.000000000000 8728 Uef. 0.000000000000 8729 UvdW 0.000000000000 8730 Utot. -57.200130203869 8731 8732 Note: 8733 8734 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8735 8736 Uene: band energy 8737 Ukin: kinetic energy 8738 UH0: electric part of screened Coulomb energy 8739 UH1: difference electron-electron Coulomb energy 8740 Una: neutral atom potential energy 8741 Unl: non-local potential energy 8742 Uxc0: exchange-correlation energy for alpha spin 8743 Uxc1: exchange-correlation energy for beta spin 8744 Ucore: core-core Coulomb energy 8745 Uhub: LDA+U energy 8746 Ucs: constraint energy for spin orientation 8747 Uzs: Zeeman term for spin magnetic moment 8748 Uzo: Zeeman term for orbital magnetic moment 8749 Uef: electric energy by electric field 8750 UvdW: semi-empirical vdW energy 8751 8752 (see also PRB 72, 045121(2005) for the energy contributions) 8753 8754 8755 8756 Chemical potential (Hartree) -0.117187500000 8757 8758*********************************************************** 8759*********************************************************** 8760 SCF history at MD=126 8761*********************************************************** 8762*********************************************************** 8763 8764 SCF= 1 NormRD= 1.000000000000 Uele= -15.495541024683 8765 SCF= 2 NormRD= 0.000477563833 Uele= -15.494373070830 8766 SCF= 3 NormRD= 0.000151210062 Uele= -15.494627055702 8767 SCF= 4 NormRD= 0.000075298774 Uele= -15.494764208903 8768 SCF= 5 NormRD= 0.000076947663 Uele= -15.495005269022 8769 SCF= 6 NormRD= 0.000034046686 Uele= -15.494939864554 8770 SCF= 7 NormRD= 0.000007092326 Uele= -15.494936231875 8771 SCF= 8 NormRD= 0.000002193656 Uele= -15.494943916257 8772 SCF= 9 NormRD= 0.000000421423 Uele= -15.494943228396 8773 SCF= 10 NormRD= 0.000000070958 Uele= -15.494942997795 8774 SCF= 11 NormRD= 0.000000030884 Uele= -15.494942865332 8775 SCF= 12 NormRD= 0.000000003509 Uele= -15.494942904572 8776 SCF= 13 NormRD= 0.000000000306 Uele= -15.494942901007 8777 SCF= 14 NormRD= 0.000000000094 Uele= -15.494942900665 8778 8779******************************************************* 8780 Total energy (Hartree) at MD =126 8781******************************************************* 8782 8783 Uele. -15.494942900665 8784 8785 Ukin. 41.120338029123 8786 UH0. -142.284153618181 8787 UH1. 0.224815049248 8788 Una. -44.919705665961 8789 Unl. 6.171698992236 8790 Uxc0. -8.000721073971 8791 Uxc1. -8.000721073971 8792 Ucore. 98.488339781943 8793 Uhub. 0.000000000000 8794 Ucs. 0.000000000000 8795 Uzs. 0.000000000000 8796 Uzo. 0.000000000000 8797 Uef. 0.000000000000 8798 UvdW 0.000000000000 8799 Utot. -57.200109579532 8800 8801 Note: 8802 8803 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8804 8805 Uene: band energy 8806 Ukin: kinetic energy 8807 UH0: electric part of screened Coulomb energy 8808 UH1: difference electron-electron Coulomb energy 8809 Una: neutral atom potential energy 8810 Unl: non-local potential energy 8811 Uxc0: exchange-correlation energy for alpha spin 8812 Uxc1: exchange-correlation energy for beta spin 8813 Ucore: core-core Coulomb energy 8814 Uhub: LDA+U energy 8815 Ucs: constraint energy for spin orientation 8816 Uzs: Zeeman term for spin magnetic moment 8817 Uzo: Zeeman term for orbital magnetic moment 8818 Uef: electric energy by electric field 8819 UvdW: semi-empirical vdW energy 8820 8821 (see also PRB 72, 045121(2005) for the energy contributions) 8822 8823 8824 8825 Chemical potential (Hartree) -0.117187500000 8826 8827*********************************************************** 8828*********************************************************** 8829 SCF history at MD=127 8830*********************************************************** 8831*********************************************************** 8832 8833 SCF= 1 NormRD= 1.000000000000 Uele= -15.495441481455 8834 SCF= 2 NormRD= 0.000048150169 Uele= -15.495515504206 8835 SCF= 3 NormRD= 0.000024822186 Uele= -15.495501997032 8836 SCF= 4 NormRD= 0.000016108347 Uele= -15.495495458247 8837 SCF= 5 NormRD= 0.000012278037 Uele= -15.495488524347 8838 SCF= 6 NormRD= 0.000006063589 Uele= -15.495486098133 8839 SCF= 7 NormRD= 0.000001603827 Uele= -15.495485144573 8840 SCF= 8 NormRD= 0.000000326327 Uele= -15.495484967480 8841 SCF= 9 NormRD= 0.000000061365 Uele= -15.495485306369 8842 SCF= 10 NormRD= 0.000000025679 Uele= -15.495485175219 8843 SCF= 11 NormRD= 0.000000003493 Uele= -15.495485194933 8844 SCF= 12 NormRD= 0.000000000950 Uele= -15.495485202453 8845 SCF= 13 NormRD= 0.000000000120 Uele= -15.495485200496 8846 SCF= 14 NormRD= 0.000000000013 Uele= -15.495485200728 8847 8848******************************************************* 8849 Total energy (Hartree) at MD =127 8850******************************************************* 8851 8852 Uele. -15.495485200728 8853 8854 Ukin. 41.119639462893 8855 UH0. -142.283487674936 8856 UH1. 0.224784499292 8857 Una. -44.918727830394 8858 Unl. 6.171615590180 8859 Uxc0. -8.000653640748 8860 Uxc1. -8.000653640748 8861 Ucore. 98.487330977369 8862 Uhub. 0.000000000000 8863 Ucs. 0.000000000000 8864 Uzs. 0.000000000000 8865 Uzo. 0.000000000000 8866 Uef. 0.000000000000 8867 UvdW 0.000000000000 8868 Utot. -57.200152257092 8869 8870 Note: 8871 8872 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8873 8874 Uene: band energy 8875 Ukin: kinetic energy 8876 UH0: electric part of screened Coulomb energy 8877 UH1: difference electron-electron Coulomb energy 8878 Una: neutral atom potential energy 8879 Unl: non-local potential energy 8880 Uxc0: exchange-correlation energy for alpha spin 8881 Uxc1: exchange-correlation energy for beta spin 8882 Ucore: core-core Coulomb energy 8883 Uhub: LDA+U energy 8884 Ucs: constraint energy for spin orientation 8885 Uzs: Zeeman term for spin magnetic moment 8886 Uzo: Zeeman term for orbital magnetic moment 8887 Uef: electric energy by electric field 8888 UvdW: semi-empirical vdW energy 8889 8890 (see also PRB 72, 045121(2005) for the energy contributions) 8891 8892 8893 8894 Chemical potential (Hartree) -0.117187500000 8895 8896*********************************************************** 8897*********************************************************** 8898 SCF history at MD=128 8899*********************************************************** 8900*********************************************************** 8901 8902 SCF= 1 NormRD= 1.000000000000 Uele= -15.488087073049 8903 SCF= 2 NormRD= 0.000981451733 Uele= -15.490636809163 8904 SCF= 3 NormRD= 0.000355021512 Uele= -15.490099142868 8905 SCF= 4 NormRD= 0.000184431989 Uele= -15.489809385595 8906 SCF= 5 NormRD= 0.000156896313 Uele= -15.489317376478 8907 SCF= 6 NormRD= 0.000103228381 Uele= -15.489445459450 8908 SCF= 7 NormRD= 0.000017188967 Uele= -15.489440852047 8909 SCF= 8 NormRD= 0.000005500848 Uele= -15.489418716435 8910 SCF= 9 NormRD= 0.000000945160 Uele= -15.489421199379 8911 SCF= 10 NormRD= 0.000000169033 Uele= -15.489421787628 8912 SCF= 11 NormRD= 0.000000073235 Uele= -15.489422081186 8913 SCF= 12 NormRD= 0.000000008759 Uele= -15.489421993953 8914 SCF= 13 NormRD= 0.000000000946 Uele= -15.489422006137 8915 SCF= 14 NormRD= 0.000000000368 Uele= -15.489422005715 8916 8917******************************************************* 8918 Total energy (Hartree) at MD =128 8919******************************************************* 8920 8921 Uele. -15.489422005715 8922 8923 Ukin. 41.116990623578 8924 UH0. -142.260174416644 8925 UH1. 0.224866935562 8926 Una. -44.914293589367 8927 Unl. 6.172155997033 8928 Uxc0. -8.000205923925 8929 Uxc1. -8.000205923925 8930 Ucore. 98.460938069492 8931 Uhub. 0.000000000000 8932 Ucs. 0.000000000000 8933 Uzs. 0.000000000000 8934 Uzo. 0.000000000000 8935 Uef. 0.000000000000 8936 UvdW 0.000000000000 8937 Utot. -57.199928228196 8938 8939 Note: 8940 8941 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8942 8943 Uene: band energy 8944 Ukin: kinetic energy 8945 UH0: electric part of screened Coulomb energy 8946 UH1: difference electron-electron Coulomb energy 8947 Una: neutral atom potential energy 8948 Unl: non-local potential energy 8949 Uxc0: exchange-correlation energy for alpha spin 8950 Uxc1: exchange-correlation energy for beta spin 8951 Ucore: core-core Coulomb energy 8952 Uhub: LDA+U energy 8953 Ucs: constraint energy for spin orientation 8954 Uzs: Zeeman term for spin magnetic moment 8955 Uzo: Zeeman term for orbital magnetic moment 8956 Uef: electric energy by electric field 8957 UvdW: semi-empirical vdW energy 8958 8959 (see also PRB 72, 045121(2005) for the energy contributions) 8960 8961 8962 8963 Chemical potential (Hartree) -0.117187500000 8964 8965*********************************************************** 8966*********************************************************** 8967 SCF history at MD=129 8968*********************************************************** 8969*********************************************************** 8970 8971 SCF= 1 NormRD= 1.000000000000 Uele= -15.490520941084 8972 SCF= 2 NormRD= 0.000206941037 Uele= -15.491191085048 8973 SCF= 3 NormRD= 0.000092160754 Uele= -15.491039143538 8974 SCF= 4 NormRD= 0.000045507786 Uele= -15.490963016900 8975 SCF= 5 NormRD= 0.000013217122 Uele= -15.490847049254 8976 SCF= 6 NormRD= 0.000010555449 Uele= -15.490873993385 8977 SCF= 7 NormRD= 0.000005096354 Uele= -15.490867175275 8978 SCF= 8 NormRD= 0.000001796807 Uele= -15.490865046604 8979 SCF= 9 NormRD= 0.000000207728 Uele= -15.490865631480 8980 SCF= 10 NormRD= 0.000000034764 Uele= -15.490865868488 8981 SCF= 11 NormRD= 0.000000013452 Uele= -15.490865911882 8982 SCF= 12 NormRD= 0.000000002103 Uele= -15.490865896427 8983 SCF= 13 NormRD= 0.000000000232 Uele= -15.490865899391 8984 SCF= 14 NormRD= 0.000000000085 Uele= -15.490865899198 8985 8986******************************************************* 8987 Total energy (Hartree) at MD =129 8988******************************************************* 8989 8990 Uele. -15.490865899198 8991 8992 Ukin. 41.119034380793 8993 UH0. -142.270739163215 8994 UH1. 0.224880539293 8995 Una. -44.917396259993 8996 Unl. 6.172075661646 8997 Uxc0. -8.000477072034 8998 Uxc1. -8.000477072034 8999 Ucore. 98.473151572927 9000 Uhub. 0.000000000000 9001 Ucs. 0.000000000000 9002 Uzs. 0.000000000000 9003 Uzo. 0.000000000000 9004 Uef. 0.000000000000 9005 UvdW 0.000000000000 9006 Utot. -57.199947412615 9007 9008 Note: 9009 9010 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9011 9012 Uene: band energy 9013 Ukin: kinetic energy 9014 UH0: electric part of screened Coulomb energy 9015 UH1: difference electron-electron Coulomb energy 9016 Una: neutral atom potential energy 9017 Unl: non-local potential energy 9018 Uxc0: exchange-correlation energy for alpha spin 9019 Uxc1: exchange-correlation energy for beta spin 9020 Ucore: core-core Coulomb energy 9021 Uhub: LDA+U energy 9022 Ucs: constraint energy for spin orientation 9023 Uzs: Zeeman term for spin magnetic moment 9024 Uzo: Zeeman term for orbital magnetic moment 9025 Uef: electric energy by electric field 9026 UvdW: semi-empirical vdW energy 9027 9028 (see also PRB 72, 045121(2005) for the energy contributions) 9029 9030 9031 9032 Chemical potential (Hartree) -0.117187500000 9033 9034*********************************************************** 9035*********************************************************** 9036 SCF history at MD=130 9037*********************************************************** 9038*********************************************************** 9039 9040 SCF= 1 NormRD= 1.000000000000 Uele= -15.491078540852 9041 SCF= 2 NormRD= 0.000061686938 Uele= -15.491227210148 9042 SCF= 3 NormRD= 0.000025708119 Uele= -15.491189460552 9043 SCF= 4 NormRD= 0.000013584118 Uele= -15.491171617839 9044 SCF= 5 NormRD= 0.000008734703 Uele= -15.491149758662 9045 SCF= 6 NormRD= 0.000007182005 Uele= -15.491152746010 9046 SCF= 7 NormRD= 0.000000878478 Uele= -15.491151417862 9047 SCF= 8 NormRD= 0.000000344672 Uele= -15.491150514550 9048 SCF= 9 NormRD= 0.000000049666 Uele= -15.491150671233 9049 SCF= 10 NormRD= 0.000000008928 Uele= -15.491150768080 9050 SCF= 11 NormRD= 0.000000001993 Uele= -15.491150764426 9051 SCF= 12 NormRD= 0.000000000721 Uele= -15.491150761905 9052 SCF= 13 NormRD= 0.000000000059 Uele= -15.491150763000 9053 SCF= 14 NormRD= 0.000000000012 Uele= -15.491150763002 9054 9055******************************************************* 9056 Total energy (Hartree) at MD =130 9057******************************************************* 9058 9059 Uele. -15.491150763002 9060 9061 Ukin. 41.119573954317 9062 UH0. -142.273807711306 9063 UH1. 0.224885063485 9064 Una. -44.918179723292 9065 Unl. 6.172057141671 9066 Uxc0. -8.000547269123 9067 Uxc1. -8.000547269123 9068 Ucore. 98.476617588505 9069 Uhub. 0.000000000000 9070 Ucs. 0.000000000000 9071 Uzs. 0.000000000000 9072 Uzo. 0.000000000000 9073 Uef. 0.000000000000 9074 UvdW 0.000000000000 9075 Utot. -57.199948224864 9076 9077 Note: 9078 9079 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9080 9081 Uene: band energy 9082 Ukin: kinetic energy 9083 UH0: electric part of screened Coulomb energy 9084 UH1: difference electron-electron Coulomb energy 9085 Una: neutral atom potential energy 9086 Unl: non-local potential energy 9087 Uxc0: exchange-correlation energy for alpha spin 9088 Uxc1: exchange-correlation energy for beta spin 9089 Ucore: core-core Coulomb energy 9090 Uhub: LDA+U energy 9091 Ucs: constraint energy for spin orientation 9092 Uzs: Zeeman term for spin magnetic moment 9093 Uzo: Zeeman term for orbital magnetic moment 9094 Uef: electric energy by electric field 9095 UvdW: semi-empirical vdW energy 9096 9097 (see also PRB 72, 045121(2005) for the energy contributions) 9098 9099 9100 9101 Chemical potential (Hartree) -0.117187500000 9102 9103*********************************************************** 9104*********************************************************** 9105 SCF history at MD=131 9106*********************************************************** 9107*********************************************************** 9108 9109 SCF= 1 NormRD= 1.000000000000 Uele= -15.491272108088 9110 SCF= 2 NormRD= 0.000077949980 Uele= -15.491393857794 9111 SCF= 3 NormRD= 0.000026760261 Uele= -15.491360407356 9112 SCF= 4 NormRD= 0.000014640840 Uele= -15.491345483341 9113 SCF= 5 NormRD= 0.000014938405 Uele= -15.491328968275 9114 SCF= 6 NormRD= 0.000007352755 Uele= -15.491332594435 9115 SCF= 7 NormRD= 0.000000653475 Uele= -15.491329379883 9116 SCF= 8 NormRD= 0.000000312386 Uele= -15.491328786982 9117 SCF= 9 NormRD= 0.000000028031 Uele= -15.491328948054 9118 SCF= 10 NormRD= 0.000000007953 Uele= -15.491329008881 9119 SCF= 11 NormRD= 0.000000001361 Uele= -15.491328994780 9120 SCF= 12 NormRD= 0.000000000437 Uele= -15.491328994449 9121 9122******************************************************* 9123 Total energy (Hartree) at MD =131 9124******************************************************* 9125 9126 Uele. -15.491328994449 9127 9128 Ukin. 41.119659565327 9129 UH0. -142.274582265817 9130 UH1. 0.224882603311 9131 Una. -44.918313902261 9132 Unl. 6.172038232776 9133 Uxc0. -8.000561325822 9134 Uxc1. -8.000561325822 9135 Ucore. 98.477483643526 9136 Uhub. 0.000000000000 9137 Ucs. 0.000000000000 9138 Uzs. 0.000000000000 9139 Uzo. 0.000000000000 9140 Uef. 0.000000000000 9141 UvdW 0.000000000000 9142 Utot. -57.199954774781 9143 9144 Note: 9145 9146 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9147 9148 Uene: band energy 9149 Ukin: kinetic energy 9150 UH0: electric part of screened Coulomb energy 9151 UH1: difference electron-electron Coulomb energy 9152 Una: neutral atom potential energy 9153 Unl: non-local potential energy 9154 Uxc0: exchange-correlation energy for alpha spin 9155 Uxc1: exchange-correlation energy for beta spin 9156 Ucore: core-core Coulomb energy 9157 Uhub: LDA+U energy 9158 Ucs: constraint energy for spin orientation 9159 Uzs: Zeeman term for spin magnetic moment 9160 Uzo: Zeeman term for orbital magnetic moment 9161 Uef: electric energy by electric field 9162 UvdW: semi-empirical vdW energy 9163 9164 (see also PRB 72, 045121(2005) for the energy contributions) 9165 9166 9167 9168 Chemical potential (Hartree) -0.117187500000 9169 9170*********************************************************** 9171*********************************************************** 9172 SCF history at MD=132 9173*********************************************************** 9174*********************************************************** 9175 9176 SCF= 1 NormRD= 1.000000000000 Uele= -15.489811957672 9177 SCF= 2 NormRD= 0.005843798938 Uele= -15.488052832487 9178 SCF= 3 NormRD= 0.003637459158 Uele= -15.488373340609 9179 SCF= 4 NormRD= 0.002557891629 Uele= -15.488639481657 9180 SCF= 5 NormRD= 0.002028141459 Uele= -15.489053180350 9181 SCF= 6 NormRD= 0.000374980591 Uele= -15.488948402002 9182 SCF= 7 NormRD= 0.000163221730 Uele= -15.489077540978 9183 SCF= 8 NormRD= 0.000025684532 Uele= -15.489081184443 9184 SCF= 9 NormRD= 0.000007514302 Uele= -15.489069414055 9185 SCF= 10 NormRD= 0.000001563471 Uele= -15.489069231425 9186 SCF= 11 NormRD= 0.000000598063 Uele= -15.489069185401 9187 SCF= 12 NormRD= 0.000000128165 Uele= -15.489069900683 9188 SCF= 13 NormRD= 0.000000018222 Uele= -15.489069598672 9189 SCF= 14 NormRD= 0.000000004422 Uele= -15.489069650329 9190 SCF= 15 NormRD= 0.000000000389 Uele= -15.489069643456 9191 SCF= 16 NormRD= 0.000000000112 Uele= -15.489069643288 9192 9193******************************************************* 9194 Total energy (Hartree) at MD =132 9195******************************************************* 9196 9197 Uele. -15.489069643288 9198 9199 Ukin. 41.119253307386 9200 UH0. -142.269420454631 9201 UH1. 0.224921497986 9202 Una. -44.917502554246 9203 Unl. 6.172280876232 9204 Uxc0. -8.000466190385 9205 Uxc1. -8.000466190385 9206 Ucore. 98.471544328729 9207 Uhub. 0.000000000000 9208 Ucs. 0.000000000000 9209 Uzs. 0.000000000000 9210 Uzo. 0.000000000000 9211 Uef. 0.000000000000 9212 UvdW 0.000000000000 9213 Utot. -57.199855379315 9214 9215 Note: 9216 9217 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9218 9219 Uene: band energy 9220 Ukin: kinetic energy 9221 UH0: electric part of screened Coulomb energy 9222 UH1: difference electron-electron Coulomb energy 9223 Una: neutral atom potential energy 9224 Unl: non-local potential energy 9225 Uxc0: exchange-correlation energy for alpha spin 9226 Uxc1: exchange-correlation energy for beta spin 9227 Ucore: core-core Coulomb energy 9228 Uhub: LDA+U energy 9229 Ucs: constraint energy for spin orientation 9230 Uzs: Zeeman term for spin magnetic moment 9231 Uzo: Zeeman term for orbital magnetic moment 9232 Uef: electric energy by electric field 9233 UvdW: semi-empirical vdW energy 9234 9235 (see also PRB 72, 045121(2005) for the energy contributions) 9236 9237 9238 9239 Chemical potential (Hartree) -0.117187500000 9240 9241*********************************************************** 9242*********************************************************** 9243 SCF history at MD=133 9244*********************************************************** 9245*********************************************************** 9246 9247 SCF= 1 NormRD= 1.000000000000 Uele= -15.490998706977 9248 SCF= 2 NormRD= 0.012820542112 Uele= -15.495551987463 9249 SCF= 3 NormRD= 0.007561285788 Uele= -15.494661097149 9250 SCF= 4 NormRD= 0.005299501640 Uele= -15.493949275157 9251 SCF= 5 NormRD= 0.004985960321 Uele= -15.492844342725 9252 SCF= 6 NormRD= 0.000870683875 Uele= -15.493130370396 9253 SCF= 7 NormRD= 0.000394778267 Uele= -15.492806326623 9254 SCF= 8 NormRD= 0.000048097511 Uele= -15.492767335308 9255 SCF= 9 NormRD= 0.000015618970 Uele= -15.492810520824 9256 SCF= 10 NormRD= 0.000003825145 Uele= -15.492805054860 9257 SCF= 11 NormRD= 0.000001368729 Uele= -15.492806237430 9258 SCF= 12 NormRD= 0.000000265192 Uele= -15.492804488719 9259 SCF= 13 NormRD= 0.000000037825 Uele= -15.492805144998 9260 SCF= 14 NormRD= 0.000000009767 Uele= -15.492805038569 9261 SCF= 15 NormRD= 0.000000001026 Uele= -15.492805050732 9262 SCF= 16 NormRD= 0.000000000415 Uele= -15.492805050912 9263 9264******************************************************* 9265 Total energy (Hartree) at MD =133 9266******************************************************* 9267 9268 Uele. -15.492805050912 9269 9270 Ukin. 41.117886679787 9271 UH0. -142.269074253564 9272 UH1. 0.224812723752 9273 Una. -44.915988868203 9274 Unl. 6.171842095821 9275 Uxc0. -8.000382962195 9276 Uxc1. -8.000382962195 9277 Ucore. 98.471220075384 9278 Uhub. 0.000000000000 9279 Ucs. 0.000000000000 9280 Uzs. 0.000000000000 9281 Uzo. 0.000000000000 9282 Uef. 0.000000000000 9283 UvdW 0.000000000000 9284 Utot. -57.200067471411 9285 9286 Note: 9287 9288 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9289 9290 Uene: band energy 9291 Ukin: kinetic energy 9292 UH0: electric part of screened Coulomb energy 9293 UH1: difference electron-electron Coulomb energy 9294 Una: neutral atom potential energy 9295 Unl: non-local potential energy 9296 Uxc0: exchange-correlation energy for alpha spin 9297 Uxc1: exchange-correlation energy for beta spin 9298 Ucore: core-core Coulomb energy 9299 Uhub: LDA+U energy 9300 Ucs: constraint energy for spin orientation 9301 Uzs: Zeeman term for spin magnetic moment 9302 Uzo: Zeeman term for orbital magnetic moment 9303 Uef: electric energy by electric field 9304 UvdW: semi-empirical vdW energy 9305 9306 (see also PRB 72, 045121(2005) for the energy contributions) 9307 9308 9309 9310 Chemical potential (Hartree) -0.117187500000 9311 9312*********************************************************** 9313*********************************************************** 9314 SCF history at MD=134 9315*********************************************************** 9316*********************************************************** 9317 9318 SCF= 1 NormRD= 1.000000000000 Uele= -15.492268998761 9319 SCF= 2 NormRD= 0.000370381612 Uele= -15.493327315805 9320 SCF= 3 NormRD= 0.000132675704 Uele= -15.493094648184 9321 SCF= 4 NormRD= 0.000066488679 Uele= -15.492970836575 9322 SCF= 5 NormRD= 0.000055615677 Uele= -15.492762009775 9323 SCF= 6 NormRD= 0.000034503582 Uele= -15.492813267850 9324 SCF= 7 NormRD= 0.000006183615 Uele= -15.492816652013 9325 SCF= 8 NormRD= 0.000002007678 Uele= -15.492808380774 9326 SCF= 9 NormRD= 0.000000315712 Uele= -15.492809082775 9327 SCF= 10 NormRD= 0.000000042446 Uele= -15.492809408985 9328 SCF= 11 NormRD= 0.000000006022 Uele= -15.492809448447 9329 SCF= 12 NormRD= 0.000000001670 Uele= -15.492809443855 9330 SCF= 13 NormRD= 0.000000000321 Uele= -15.492809446022 9331 SCF= 14 NormRD= 0.000000000055 Uele= -15.492809446062 9332 9333******************************************************* 9334 Total energy (Hartree) at MD =134 9335******************************************************* 9336 9337 Uele. -15.492809446062 9338 9339 Ukin. 41.119578725474 9340 UH0. -142.277994472200 9341 UH1. 0.224846705907 9342 Una. -44.918320350868 9343 Unl. 6.171874768330 9344 Uxc0. -8.000586478960 9345 Uxc1. -8.000586478960 9346 Ucore. 98.481160291557 9347 Uhub. 0.000000000000 9348 Ucs. 0.000000000000 9349 Uzs. 0.000000000000 9350 Uzo. 0.000000000000 9351 Uef. 0.000000000000 9352 UvdW 0.000000000000 9353 Utot. -57.200027289720 9354 9355 Note: 9356 9357 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9358 9359 Uene: band energy 9360 Ukin: kinetic energy 9361 UH0: electric part of screened Coulomb energy 9362 UH1: difference electron-electron Coulomb energy 9363 Una: neutral atom potential energy 9364 Unl: non-local potential energy 9365 Uxc0: exchange-correlation energy for alpha spin 9366 Uxc1: exchange-correlation energy for beta spin 9367 Ucore: core-core Coulomb energy 9368 Uhub: LDA+U energy 9369 Ucs: constraint energy for spin orientation 9370 Uzs: Zeeman term for spin magnetic moment 9371 Uzo: Zeeman term for orbital magnetic moment 9372 Uef: electric energy by electric field 9373 UvdW: semi-empirical vdW energy 9374 9375 (see also PRB 72, 045121(2005) for the energy contributions) 9376 9377 9378 9379 Chemical potential (Hartree) -0.117187500000 9380 9381*********************************************************** 9382*********************************************************** 9383 SCF history at MD=135 9384*********************************************************** 9385*********************************************************** 9386 9387 SCF= 1 NormRD= 1.000000000000 Uele= -15.492825311854 9388 SCF= 2 NormRD= 0.000095603120 Uele= -15.493103393972 9389 SCF= 3 NormRD= 0.000037218274 Uele= -15.493037968899 9390 SCF= 4 NormRD= 0.000018061148 Uele= -15.493004162534 9391 SCF= 5 NormRD= 0.000012650878 Uele= -15.492951772448 9392 SCF= 6 NormRD= 0.000008164867 Uele= -15.492962339256 9393 SCF= 7 NormRD= 0.000001375639 Uele= -15.492963420228 9394 SCF= 8 NormRD= 0.000000534103 Uele= -15.492961646457 9395 SCF= 9 NormRD= 0.000000088939 Uele= -15.492961843642 9396 SCF= 10 NormRD= 0.000000016607 Uele= -15.492961993018 9397 SCF= 11 NormRD= 0.000000005800 Uele= -15.492961986246 9398 SCF= 12 NormRD= 0.000000000759 Uele= -15.492961987841 9399 SCF= 13 NormRD= 0.000000000107 Uele= -15.492961988473 9400 9401******************************************************* 9402 Total energy (Hartree) at MD =135 9403******************************************************* 9404 9405 Uele. -15.492961988473 9406 9407 Ukin. 41.120221406417 9408 UH0. -142.282506165288 9409 UH1. 0.224853492329 9410 Una. -44.919208442719 9411 Unl. 6.171877362054 9412 Uxc0. -8.000668593173 9413 Uxc1. -8.000668593173 9414 Ucore. 98.486082082111 9415 Uhub. 0.000000000000 9416 Ucs. 0.000000000000 9417 Uzs. 0.000000000000 9418 Uzo. 0.000000000000 9419 Uef. 0.000000000000 9420 UvdW 0.000000000000 9421 Utot. -57.200017451441 9422 9423 Note: 9424 9425 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9426 9427 Uene: band energy 9428 Ukin: kinetic energy 9429 UH0: electric part of screened Coulomb energy 9430 UH1: difference electron-electron Coulomb energy 9431 Una: neutral atom potential energy 9432 Unl: non-local potential energy 9433 Uxc0: exchange-correlation energy for alpha spin 9434 Uxc1: exchange-correlation energy for beta spin 9435 Ucore: core-core Coulomb energy 9436 Uhub: LDA+U energy 9437 Ucs: constraint energy for spin orientation 9438 Uzs: Zeeman term for spin magnetic moment 9439 Uzo: Zeeman term for orbital magnetic moment 9440 Uef: electric energy by electric field 9441 UvdW: semi-empirical vdW energy 9442 9443 (see also PRB 72, 045121(2005) for the energy contributions) 9444 9445 9446 9447 Chemical potential (Hartree) -0.117187500000 9448 9449*********************************************************** 9450*********************************************************** 9451 SCF history at MD=136 9452*********************************************************** 9453*********************************************************** 9454 9455 SCF= 1 NormRD= 1.000000000000 Uele= -15.492650449054 9456 SCF= 2 NormRD= 0.000057782508 Uele= -15.492800105532 9457 SCF= 3 NormRD= 0.000024281436 Uele= -15.492761975836 9458 SCF= 4 NormRD= 0.000012184977 Uele= -15.492743123434 9459 SCF= 5 NormRD= 0.000006962957 Uele= -15.492718884213 9460 SCF= 6 NormRD= 0.000006251298 Uele= -15.492722751992 9461 SCF= 7 NormRD= 0.000000725640 Uele= -15.492721815808 9462 SCF= 8 NormRD= 0.000000328536 Uele= -15.492721232647 9463 SCF= 9 NormRD= 0.000000048522 Uele= -15.492721370690 9464 SCF= 10 NormRD= 0.000000013158 Uele= -15.492721451423 9465 SCF= 11 NormRD= 0.000000002801 Uele= -15.492721445970 9466 SCF= 12 NormRD= 0.000000000522 Uele= -15.492721444022 9467 SCF= 13 NormRD= 0.000000000081 Uele= -15.492721444980 9468 9469******************************************************* 9470 Total energy (Hartree) at MD =136 9471******************************************************* 9472 9473 Uele. -15.492721444980 9474 9475 Ukin. 41.120230617371 9476 UH0. -142.281527297255 9477 UH1. 0.224860225723 9478 Una. -44.919205651153 9479 Unl. 6.171899635884 9480 Uxc0. -8.000663189452 9481 Uxc1. -8.000663189452 9482 Ucore. 98.485061851154 9483 Uhub. 0.000000000000 9484 Ucs. 0.000000000000 9485 Uzs. 0.000000000000 9486 Uzo. 0.000000000000 9487 Uef. 0.000000000000 9488 UvdW 0.000000000000 9489 Utot. -57.200006997180 9490 9491 Note: 9492 9493 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9494 9495 Uene: band energy 9496 Ukin: kinetic energy 9497 UH0: electric part of screened Coulomb energy 9498 UH1: difference electron-electron Coulomb energy 9499 Una: neutral atom potential energy 9500 Unl: non-local potential energy 9501 Uxc0: exchange-correlation energy for alpha spin 9502 Uxc1: exchange-correlation energy for beta spin 9503 Ucore: core-core Coulomb energy 9504 Uhub: LDA+U energy 9505 Ucs: constraint energy for spin orientation 9506 Uzs: Zeeman term for spin magnetic moment 9507 Uzo: Zeeman term for orbital magnetic moment 9508 Uef: electric energy by electric field 9509 UvdW: semi-empirical vdW energy 9510 9511 (see also PRB 72, 045121(2005) for the energy contributions) 9512 9513 9514 9515 Chemical potential (Hartree) -0.117187500000 9516 9517*********************************************************** 9518*********************************************************** 9519 SCF history at MD=137 9520*********************************************************** 9521*********************************************************** 9522 9523 SCF= 1 NormRD= 1.000000000000 Uele= -15.487100647200 9524 SCF= 2 NormRD= 0.013387067288 Uele= -15.484032557310 9525 SCF= 3 NormRD= 0.009162430149 Uele= -15.484696363162 9526 SCF= 4 NormRD= 0.006450814177 Uele= -15.485160147136 9527 SCF= 5 NormRD= 0.002311013321 Uele= -15.485553313429 9528 SCF= 6 NormRD= 0.001209624011 Uele= -15.485596390595 9529 SCF= 7 NormRD= 0.000197347673 Uele= -15.485871004232 9530 SCF= 8 NormRD= 0.000070960929 Uele= -15.485814209250 9531 SCF= 9 NormRD= 0.000017693870 Uele= -15.485808646238 9532 SCF= 10 NormRD= 0.000003942848 Uele= -15.485808132699 9533 SCF= 11 NormRD= 0.000001125980 Uele= -15.485808502909 9534 SCF= 12 NormRD= 0.000000348259 Uele= -15.485809740337 9535 SCF= 13 NormRD= 0.000000045252 Uele= -15.485809084787 9536 SCF= 14 NormRD= 0.000000010720 Uele= -15.485809210195 9537 SCF= 15 NormRD= 0.000000000987 Uele= -15.485809187942 9538 SCF= 16 NormRD= 0.000000000293 Uele= -15.485809188089 9539 9540******************************************************* 9541 Total energy (Hartree) at MD =137 9542******************************************************* 9543 9544 Uele. -15.485809188089 9545 9546 Ukin. 41.116960185775 9547 UH0. -142.242156772160 9548 UH1. 0.224965826464 9549 Una. -44.914091963185 9550 Unl. 6.172500112263 9551 Uxc0. -8.000099368105 9552 Uxc1. -8.000099368105 9553 Ucore. 98.442246782931 9554 Uhub. 0.000000000000 9555 Ucs. 0.000000000000 9556 Uzs. 0.000000000000 9557 Uzo. 0.000000000000 9558 Uef. 0.000000000000 9559 UvdW 0.000000000000 9560 Utot. -57.199774564123 9561 9562 Note: 9563 9564 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9565 9566 Uene: band energy 9567 Ukin: kinetic energy 9568 UH0: electric part of screened Coulomb energy 9569 UH1: difference electron-electron Coulomb energy 9570 Una: neutral atom potential energy 9571 Unl: non-local potential energy 9572 Uxc0: exchange-correlation energy for alpha spin 9573 Uxc1: exchange-correlation energy for beta spin 9574 Ucore: core-core Coulomb energy 9575 Uhub: LDA+U energy 9576 Ucs: constraint energy for spin orientation 9577 Uzs: Zeeman term for spin magnetic moment 9578 Uzo: Zeeman term for orbital magnetic moment 9579 Uef: electric energy by electric field 9580 UvdW: semi-empirical vdW energy 9581 9582 (see also PRB 72, 045121(2005) for the energy contributions) 9583 9584 9585 9586 Chemical potential (Hartree) -0.117187500000 9587 9588*********************************************************** 9589*********************************************************** 9590 SCF history at MD=138 9591*********************************************************** 9592*********************************************************** 9593 9594 SCF= 1 NormRD= 1.000000000000 Uele= -15.488017739786 9595 SCF= 2 NormRD= 0.002681411029 Uele= -15.487091742215 9596 SCF= 3 NormRD= 0.001638945499 Uele= -15.487206477467 9597 SCF= 4 NormRD= 0.001141472630 Uele= -15.487304086466 9598 SCF= 5 NormRD= 0.000903200278 Uele= -15.487472138317 9599 SCF= 6 NormRD= 0.000138423398 Uele= -15.487463969296 9600 SCF= 7 NormRD= 0.000033910048 Uele= -15.487531053713 9601 SCF= 8 NormRD= 0.000010195338 Uele= -15.487490167607 9602 SCF= 9 NormRD= 0.000001925898 Uele= -15.487498287738 9603 SCF= 10 NormRD= 0.000001037525 Uele= -15.487500142010 9604 SCF= 11 NormRD= 0.000000122308 Uele= -15.487499231594 9605 SCF= 12 NormRD= 0.000000050856 Uele= -15.487499179251 9606 SCF= 13 NormRD= 0.000000003905 Uele= -15.487499206678 9607 SCF= 14 NormRD= 0.000000000853 Uele= -15.487499212667 9608 SCF= 15 NormRD= 0.000000000207 Uele= -15.487499210226 9609 SCF= 16 NormRD= 0.000000000096 Uele= -15.487499210663 9610 9611******************************************************* 9612 Total energy (Hartree) at MD =138 9613******************************************************* 9614 9615 Uele. -15.487499210663 9616 9617 Ukin. 41.118726436832 9618 UH0. -142.258716870536 9619 UH1. 0.224956499359 9620 Una. -44.916664362796 9621 Unl. 6.172393952764 9622 Uxc0. -8.000358041963 9623 Uxc1. -8.000358041963 9624 Ucore. 98.460214589930 9625 Uhub. 0.000000000000 9626 Ucs. 0.000000000000 9627 Uzs. 0.000000000000 9628 Uzo. 0.000000000000 9629 Uef. 0.000000000000 9630 UvdW 0.000000000000 9631 Utot. -57.199805838375 9632 9633 Note: 9634 9635 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9636 9637 Uene: band energy 9638 Ukin: kinetic energy 9639 UH0: electric part of screened Coulomb energy 9640 UH1: difference electron-electron Coulomb energy 9641 Una: neutral atom potential energy 9642 Unl: non-local potential energy 9643 Uxc0: exchange-correlation energy for alpha spin 9644 Uxc1: exchange-correlation energy for beta spin 9645 Ucore: core-core Coulomb energy 9646 Uhub: LDA+U energy 9647 Ucs: constraint energy for spin orientation 9648 Uzs: Zeeman term for spin magnetic moment 9649 Uzo: Zeeman term for orbital magnetic moment 9650 Uef: electric energy by electric field 9651 UvdW: semi-empirical vdW energy 9652 9653 (see also PRB 72, 045121(2005) for the energy contributions) 9654 9655 9656 9657 Chemical potential (Hartree) -0.117187500000 9658 9659*********************************************************** 9660*********************************************************** 9661 SCF history at MD=139 9662*********************************************************** 9663*********************************************************** 9664 9665 SCF= 1 NormRD= 1.000000000000 Uele= -15.493609618168 9666 SCF= 2 NormRD= 0.000464080250 Uele= -15.495157188029 9667 SCF= 3 NormRD= 0.000190321950 Uele= -15.494810039358 9668 SCF= 4 NormRD= 0.000098386809 Uele= -15.494629103666 9669 SCF= 5 NormRD= 0.000057664440 Uele= -15.494341221950 9670 SCF= 6 NormRD= 0.000061800841 Uele= -15.494411606004 9671 SCF= 7 NormRD= 0.000009779234 Uele= -15.494407157998 9672 SCF= 8 NormRD= 0.000003127090 Uele= -15.494394289015 9673 SCF= 9 NormRD= 0.000000568233 Uele= -15.494395671709 9674 SCF= 10 NormRD= 0.000000081870 Uele= -15.494396429856 9675 SCF= 11 NormRD= 0.000000028766 Uele= -15.494396427431 9676 SCF= 12 NormRD= 0.000000005109 Uele= -15.494396452176 9677 SCF= 13 NormRD= 0.000000000423 Uele= -15.494396450466 9678 SCF= 14 NormRD= 0.000000000082 Uele= -15.494396451007 9679 9680******************************************************* 9681 Total energy (Hartree) at MD =139 9682******************************************************* 9683 9684 Uele. -15.494396451007 9685 9686 Ukin. 41.118701610480 9687 UH0. -142.278943668312 9688 UH1. 0.224787410548 9689 Una. -44.917206018084 9690 Unl. 6.171683428517 9691 Uxc0. -8.000520085790 9692 Uxc1. -8.000520085790 9693 Ucore. 98.481895166331 9694 Uhub. 0.000000000000 9695 Ucs. 0.000000000000 9696 Uzs. 0.000000000000 9697 Uzo. 0.000000000000 9698 Uef. 0.000000000000 9699 UvdW 0.000000000000 9700 Utot. -57.200122242099 9701 9702 Note: 9703 9704 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9705 9706 Uene: band energy 9707 Ukin: kinetic energy 9708 UH0: electric part of screened Coulomb energy 9709 UH1: difference electron-electron Coulomb energy 9710 Una: neutral atom potential energy 9711 Unl: non-local potential energy 9712 Uxc0: exchange-correlation energy for alpha spin 9713 Uxc1: exchange-correlation energy for beta spin 9714 Ucore: core-core Coulomb energy 9715 Uhub: LDA+U energy 9716 Ucs: constraint energy for spin orientation 9717 Uzs: Zeeman term for spin magnetic moment 9718 Uzo: Zeeman term for orbital magnetic moment 9719 Uef: electric energy by electric field 9720 UvdW: semi-empirical vdW energy 9721 9722 (see also PRB 72, 045121(2005) for the energy contributions) 9723 9724 9725 9726 Chemical potential (Hartree) -0.117187500000 9727 9728*********************************************************** 9729*********************************************************** 9730 SCF history at MD=140 9731*********************************************************** 9732*********************************************************** 9733 9734 SCF= 1 NormRD= 1.000000000000 Uele= -15.494262219478 9735 SCF= 2 NormRD= 0.000135740653 Uele= -15.494036938215 9736 SCF= 3 NormRD= 0.000038662976 Uele= -15.494101450397 9737 SCF= 4 NormRD= 0.000019194302 Uele= -15.494129857976 9738 SCF= 5 NormRD= 0.000020829069 Uele= -15.494168404978 9739 SCF= 6 NormRD= 0.000009376466 Uele= -15.494156502222 9740 SCF= 7 NormRD= 0.000000848246 Uele= -15.494158348626 9741 SCF= 8 NormRD= 0.000000310196 Uele= -15.494159327027 9742 SCF= 9 NormRD= 0.000000100076 Uele= -15.494159011849 9743 SCF= 10 NormRD= 0.000000017960 Uele= -15.494158918180 9744 SCF= 11 NormRD= 0.000000002348 Uele= -15.494158937302 9745 SCF= 12 NormRD= 0.000000000383 Uele= -15.494158933204 9746 SCF= 13 NormRD= 0.000000000103 Uele= -15.494158933759 9747 9748******************************************************* 9749 Total energy (Hartree) at MD =140 9750******************************************************* 9751 9752 Uele. -15.494158933759 9753 9754 Ukin. 41.119885249139 9755 UH0. -142.285217028943 9756 UH1. 0.224816014227 9757 Una. -44.918831545906 9758 Unl. 6.171753272821 9759 Uxc0. -8.000658297292 9760 Uxc1. -8.000658297292 9761 Ucore. 98.488831084836 9762 Uhub. 0.000000000000 9763 Ucs. 0.000000000000 9764 Uzs. 0.000000000000 9765 Uzo. 0.000000000000 9766 Uef. 0.000000000000 9767 UvdW 0.000000000000 9768 Utot. -57.200079548410 9769 9770 Note: 9771 9772 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9773 9774 Uene: band energy 9775 Ukin: kinetic energy 9776 UH0: electric part of screened Coulomb energy 9777 UH1: difference electron-electron Coulomb energy 9778 Una: neutral atom potential energy 9779 Unl: non-local potential energy 9780 Uxc0: exchange-correlation energy for alpha spin 9781 Uxc1: exchange-correlation energy for beta spin 9782 Ucore: core-core Coulomb energy 9783 Uhub: LDA+U energy 9784 Ucs: constraint energy for spin orientation 9785 Uzs: Zeeman term for spin magnetic moment 9786 Uzo: Zeeman term for orbital magnetic moment 9787 Uef: electric energy by electric field 9788 UvdW: semi-empirical vdW energy 9789 9790 (see also PRB 72, 045121(2005) for the energy contributions) 9791 9792 9793 9794 Chemical potential (Hartree) -0.117187500000 9795 9796*********************************************************** 9797*********************************************************** 9798 SCF history at MD=141 9799*********************************************************** 9800*********************************************************** 9801 9802 SCF= 1 NormRD= 1.000000000000 Uele= -15.494143445703 9803 SCF= 2 NormRD= 0.000173946889 Uele= -15.493674599045 9804 SCF= 3 NormRD= 0.000061379809 Uele= -15.493779594263 9805 SCF= 4 NormRD= 0.000030360049 Uele= -15.493835258035 9806 SCF= 5 NormRD= 0.000026651300 Uele= -15.493927246892 9807 SCF= 6 NormRD= 0.000013908730 Uele= -15.493905706043 9808 SCF= 7 NormRD= 0.000002695510 Uele= -15.493903881151 9809 SCF= 8 NormRD= 0.000000822759 Uele= -15.493906496421 9810 SCF= 9 NormRD= 0.000000143161 Uele= -15.493906370061 9811 SCF= 10 NormRD= 0.000000030122 Uele= -15.493906331357 9812 SCF= 11 NormRD= 0.000000012596 Uele= -15.493906271042 9813 SCF= 12 NormRD= 0.000000001187 Uele= -15.493906287874 9814 SCF= 13 NormRD= 0.000000000122 Uele= -15.493906286600 9815 SCF= 14 NormRD= 0.000000000034 Uele= -15.493906286469 9816 9817******************************************************* 9818 Total energy (Hartree) at MD =141 9819******************************************************* 9820 9821 Uele. -15.493906286469 9822 9823 Ukin. 41.119621706433 9824 UH0. -142.281721633012 9825 UH1. 0.224818946241 9826 Una. -44.918459606396 9827 Unl. 6.171758022605 9828 Uxc0. -8.000616631721 9829 Uxc1. -8.000616631721 9830 Ucore. 98.485138630023 9831 Uhub. 0.000000000000 9832 Ucs. 0.000000000000 9833 Uzs. 0.000000000000 9834 Uzo. 0.000000000000 9835 Uef. 0.000000000000 9836 UvdW 0.000000000000 9837 Utot. -57.200077197548 9838 9839 Note: 9840 9841 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9842 9843 Uene: band energy 9844 Ukin: kinetic energy 9845 UH0: electric part of screened Coulomb energy 9846 UH1: difference electron-electron Coulomb energy 9847 Una: neutral atom potential energy 9848 Unl: non-local potential energy 9849 Uxc0: exchange-correlation energy for alpha spin 9850 Uxc1: exchange-correlation energy for beta spin 9851 Ucore: core-core Coulomb energy 9852 Uhub: LDA+U energy 9853 Ucs: constraint energy for spin orientation 9854 Uzs: Zeeman term for spin magnetic moment 9855 Uzo: Zeeman term for orbital magnetic moment 9856 Uef: electric energy by electric field 9857 UvdW: semi-empirical vdW energy 9858 9859 (see also PRB 72, 045121(2005) for the energy contributions) 9860 9861 9862 9863 Chemical potential (Hartree) -0.117187500000 9864 9865*********************************************************** 9866*********************************************************** 9867 SCF history at MD=142 9868*********************************************************** 9869*********************************************************** 9870 9871 SCF= 1 NormRD= 1.000000000000 Uele= -15.495418231891 9872 SCF= 2 NormRD= 0.000100976714 Uele= -15.495528670527 9873 SCF= 3 NormRD= 0.000033673026 Uele= -15.495520253436 9874 SCF= 4 NormRD= 0.000020292236 Uele= -15.495510362173 9875 SCF= 5 NormRD= 0.000024622915 Uele= -15.495473872784 9876 SCF= 6 NormRD= 0.000009549325 Uele= -15.495485486225 9877 SCF= 7 NormRD= 0.000001703094 Uele= -15.495489189793 9878 SCF= 8 NormRD= 0.000000466358 Uele= -15.495486668991 9879 SCF= 9 NormRD= 0.000000120776 Uele= -15.495486312910 9880 SCF= 10 NormRD= 0.000000031628 Uele= -15.495486557617 9881 SCF= 11 NormRD= 0.000000005622 Uele= -15.495486529066 9882 SCF= 12 NormRD= 0.000000000847 Uele= -15.495486527781 9883 SCF= 13 NormRD= 0.000000000152 Uele= -15.495486528988 9884 SCF= 14 NormRD= 0.000000000021 Uele= -15.495486528735 9885 9886******************************************************* 9887 Total energy (Hartree) at MD =142 9888******************************************************* 9889 9890 Uele. -15.495486528735 9891 9892 Ukin. 41.119593695481 9893 UH0. -142.292226584264 9894 UH1. 0.224774371647 9895 Una. -44.918509203620 9896 Unl. 6.171667347081 9897 Uxc0. -8.000669210334 9898 Uxc1. -8.000669210334 9899 Ucore. 98.495900284516 9900 Uhub. 0.000000000000 9901 Ucs. 0.000000000000 9902 Uzs. 0.000000000000 9903 Uzo. 0.000000000000 9904 Uef. 0.000000000000 9905 UvdW 0.000000000000 9906 Utot. -57.200138509827 9907 9908 Note: 9909 9910 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9911 9912 Uene: band energy 9913 Ukin: kinetic energy 9914 UH0: electric part of screened Coulomb energy 9915 UH1: difference electron-electron Coulomb energy 9916 Una: neutral atom potential energy 9917 Unl: non-local potential energy 9918 Uxc0: exchange-correlation energy for alpha spin 9919 Uxc1: exchange-correlation energy for beta spin 9920 Ucore: core-core Coulomb energy 9921 Uhub: LDA+U energy 9922 Ucs: constraint energy for spin orientation 9923 Uzs: Zeeman term for spin magnetic moment 9924 Uzo: Zeeman term for orbital magnetic moment 9925 Uef: electric energy by electric field 9926 UvdW: semi-empirical vdW energy 9927 9928 (see also PRB 72, 045121(2005) for the energy contributions) 9929 9930 9931 9932 Chemical potential (Hartree) -0.117187500000 9933 9934*********************************************************** 9935*********************************************************** 9936 SCF history at MD=143 9937*********************************************************** 9938*********************************************************** 9939 9940 SCF= 1 NormRD= 1.000000000000 Uele= -15.494630047196 9941 SCF= 2 NormRD= 0.000037564817 Uele= -15.494767935300 9942 SCF= 3 NormRD= 0.000018435583 Uele= -15.494743184791 9943 SCF= 4 NormRD= 0.000011180759 Uele= -15.494727832385 9944 SCF= 5 NormRD= 0.000009204941 Uele= -15.494699132818 9945 SCF= 6 NormRD= 0.000004002810 Uele= -15.494704055653 9946 SCF= 7 NormRD= 0.000001080810 Uele= -15.494703403918 9947 SCF= 8 NormRD= 0.000000200282 Uele= -15.494702689381 9948 SCF= 9 NormRD= 0.000000032169 Uele= -15.494702626170 9949 SCF= 10 NormRD= 0.000000007559 Uele= -15.494702648515 9950 SCF= 11 NormRD= 0.000000001871 Uele= -15.494702631965 9951 SCF= 12 NormRD= 0.000000000793 Uele= -15.494702634849 9952 SCF= 13 NormRD= 0.000000000084 Uele= -15.494702634102 9953 9954******************************************************* 9955 Total energy (Hartree) at MD =143 9956******************************************************* 9957 9958 Uele. -15.494702634102 9959 9960 Ukin. 41.120136915855 9961 UH0. -142.291257470725 9962 UH1. 0.224805779744 9963 Una. -44.919206208488 9964 Unl. 6.171742409177 9965 Uxc0. -8.000710542712 9966 Uxc1. -8.000710542712 9967 Ucore. 98.495108249922 9968 Uhub. 0.000000000000 9969 Ucs. 0.000000000000 9970 Uzs. 0.000000000000 9971 Uzo. 0.000000000000 9972 Uef. 0.000000000000 9973 UvdW 0.000000000000 9974 Utot. -57.200091409938 9975 9976 Note: 9977 9978 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9979 9980 Uene: band energy 9981 Ukin: kinetic energy 9982 UH0: electric part of screened Coulomb energy 9983 UH1: difference electron-electron Coulomb energy 9984 Una: neutral atom potential energy 9985 Unl: non-local potential energy 9986 Uxc0: exchange-correlation energy for alpha spin 9987 Uxc1: exchange-correlation energy for beta spin 9988 Ucore: core-core Coulomb energy 9989 Uhub: LDA+U energy 9990 Ucs: constraint energy for spin orientation 9991 Uzs: Zeeman term for spin magnetic moment 9992 Uzo: Zeeman term for orbital magnetic moment 9993 Uef: electric energy by electric field 9994 UvdW: semi-empirical vdW energy 9995 9996 (see also PRB 72, 045121(2005) for the energy contributions) 9997 9998 9999 10000 Chemical potential (Hartree) -0.117187500000 10001 10002*********************************************************** 10003*********************************************************** 10004 SCF history at MD=144 10005*********************************************************** 10006*********************************************************** 10007 10008 SCF= 1 NormRD= 1.000000000000 Uele= -15.494671603716 10009 SCF= 2 NormRD= 0.000051332754 Uele= -15.494851168751 10010 SCF= 3 NormRD= 0.000022440053 Uele= -15.494818372181 10011 SCF= 4 NormRD= 0.000013501858 Uele= -15.494798410961 10012 SCF= 5 NormRD= 0.000013689437 Uele= -15.494761753310 10013 SCF= 6 NormRD= 0.000004835713 Uele= -15.494768678210 10014 SCF= 7 NormRD= 0.000001118018 Uele= -15.494767177317 10015 SCF= 8 NormRD= 0.000000215738 Uele= -15.494766220855 10016 SCF= 9 NormRD= 0.000000049357 Uele= -15.494766389439 10017 SCF= 10 NormRD= 0.000000016559 Uele= -15.494766365781 10018 SCF= 11 NormRD= 0.000000004872 Uele= -15.494766374363 10019 SCF= 12 NormRD= 0.000000000544 Uele= -15.494766366478 10020 SCF= 13 NormRD= 0.000000000114 Uele= -15.494766367121 10021 10022******************************************************* 10023 Total energy (Hartree) at MD =144 10024******************************************************* 10025 10026 Uele. -15.494766367121 10027 10028 Ukin. 41.120081088487 10029 UH0. -142.292280513084 10030 UH1. 0.224804158663 10031 Una. -44.919140497113 10032 Unl. 6.171753642173 10033 Uxc0. -8.000708565358 10034 Uxc1. -8.000708565358 10035 Ucore. 98.496106798241 10036 Uhub. 0.000000000000 10037 Ucs. 0.000000000000 10038 Uzs. 0.000000000000 10039 Uzo. 0.000000000000 10040 Uef. 0.000000000000 10041 UvdW 0.000000000000 10042 Utot. -57.200092453350 10043 10044 Note: 10045 10046 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10047 10048 Uene: band energy 10049 Ukin: kinetic energy 10050 UH0: electric part of screened Coulomb energy 10051 UH1: difference electron-electron Coulomb energy 10052 Una: neutral atom potential energy 10053 Unl: non-local potential energy 10054 Uxc0: exchange-correlation energy for alpha spin 10055 Uxc1: exchange-correlation energy for beta spin 10056 Ucore: core-core Coulomb energy 10057 Uhub: LDA+U energy 10058 Ucs: constraint energy for spin orientation 10059 Uzs: Zeeman term for spin magnetic moment 10060 Uzo: Zeeman term for orbital magnetic moment 10061 Uef: electric energy by electric field 10062 UvdW: semi-empirical vdW energy 10063 10064 (see also PRB 72, 045121(2005) for the energy contributions) 10065 10066 10067 10068 Chemical potential (Hartree) -0.117187500000 10069 10070*********************************************************** 10071*********************************************************** 10072 SCF history at MD=145 10073*********************************************************** 10074*********************************************************** 10075 10076 SCF= 1 NormRD= 1.000000000000 Uele= -15.494522578896 10077 SCF= 2 NormRD= 0.000056287275 Uele= -15.494691688856 10078 SCF= 3 NormRD= 0.000020771783 Uele= -15.494659861586 10079 SCF= 4 NormRD= 0.000012292885 Uele= -15.494640752356 10080 SCF= 5 NormRD= 0.000014926639 Uele= -15.494605407646 10081 SCF= 6 NormRD= 0.000004200418 Uele= -15.494613817135 10082 SCF= 7 NormRD= 0.000000990402 Uele= -15.494611583640 10083 SCF= 8 NormRD= 0.000000223755 Uele= -15.494610877201 10084 SCF= 9 NormRD= 0.000000054513 Uele= -15.494611085362 10085 SCF= 10 NormRD= 0.000000018718 Uele= -15.494611067270 10086 SCF= 11 NormRD= 0.000000003868 Uele= -15.494611073628 10087 SCF= 12 NormRD= 0.000000000518 Uele= -15.494611067863 10088 SCF= 13 NormRD= 0.000000000109 Uele= -15.494611068570 10089 10090******************************************************* 10091 Total energy (Hartree) at MD =145 10092******************************************************* 10093 10094 Uele. -15.494611068570 10095 10096 Ukin. 41.120018696849 10097 UH0. -142.291619823663 10098 UH1. 0.224807780106 10099 Una. -44.919052169422 10100 Unl. 6.171774521332 10101 Uxc0. -8.000697446225 10102 Uxc1. -8.000697446225 10103 Ucore. 98.495379892463 10104 Uhub. 0.000000000000 10105 Ucs. 0.000000000000 10106 Uzs. 0.000000000000 10107 Uzo. 0.000000000000 10108 Uef. 0.000000000000 10109 UvdW 0.000000000000 10110 Utot. -57.200085994786 10111 10112 Note: 10113 10114 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10115 10116 Uene: band energy 10117 Ukin: kinetic energy 10118 UH0: electric part of screened Coulomb energy 10119 UH1: difference electron-electron Coulomb energy 10120 Una: neutral atom potential energy 10121 Unl: non-local potential energy 10122 Uxc0: exchange-correlation energy for alpha spin 10123 Uxc1: exchange-correlation energy for beta spin 10124 Ucore: core-core Coulomb energy 10125 Uhub: LDA+U energy 10126 Ucs: constraint energy for spin orientation 10127 Uzs: Zeeman term for spin magnetic moment 10128 Uzo: Zeeman term for orbital magnetic moment 10129 Uef: electric energy by electric field 10130 UvdW: semi-empirical vdW energy 10131 10132 (see also PRB 72, 045121(2005) for the energy contributions) 10133 10134 10135 10136 Chemical potential (Hartree) -0.117187500000 10137 10138*********************************************************** 10139*********************************************************** 10140 SCF history at MD=146 10141*********************************************************** 10142*********************************************************** 10143 10144 SCF= 1 NormRD= 1.000000000000 Uele= -15.495568417610 10145 SCF= 2 NormRD= 0.000088512820 Uele= -15.495847041205 10146 SCF= 3 NormRD= 0.000038047751 Uele= -15.495795457160 10147 SCF= 4 NormRD= 0.000022271301 Uele= -15.495765203142 10148 SCF= 5 NormRD= 0.000020173442 Uele= -15.495709616953 10149 SCF= 6 NormRD= 0.000010546607 Uele= -15.495721427040 10150 SCF= 7 NormRD= 0.000002061573 Uele= -15.495719189316 10151 SCF= 8 NormRD= 0.000000513428 Uele= -15.495717131020 10152 SCF= 9 NormRD= 0.000000097920 Uele= -15.495717630343 10153 SCF= 10 NormRD= 0.000000035544 Uele= -15.495717605251 10154 SCF= 11 NormRD= 0.000000006163 Uele= -15.495717631343 10155 SCF= 12 NormRD= 0.000000001159 Uele= -15.495717622065 10156 SCF= 13 NormRD= 0.000000000175 Uele= -15.495717624896 10157 SCF= 14 NormRD= 0.000000000026 Uele= -15.495717624625 10158 10159******************************************************* 10160 Total energy (Hartree) at MD =146 10161******************************************************* 10162 10163 Uele. -15.495717624625 10164 10165 Ukin. 41.120394373786 10166 UH0. -142.294829167836 10167 UH1. 0.224779875130 10168 Una. -44.919594747331 10169 Unl. 6.171612096529 10170 Uxc0. -8.000765209155 10171 Uxc1. -8.000765209155 10172 Ucore. 98.499030737591 10173 Uhub. 0.000000000000 10174 Ucs. 0.000000000000 10175 Uzs. 0.000000000000 10176 Uzo. 0.000000000000 10177 Uef. 0.000000000000 10178 UvdW 0.000000000000 10179 Utot. -57.200137250441 10180 10181 Note: 10182 10183 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10184 10185 Uene: band energy 10186 Ukin: kinetic energy 10187 UH0: electric part of screened Coulomb energy 10188 UH1: difference electron-electron Coulomb energy 10189 Una: neutral atom potential energy 10190 Unl: non-local potential energy 10191 Uxc0: exchange-correlation energy for alpha spin 10192 Uxc1: exchange-correlation energy for beta spin 10193 Ucore: core-core Coulomb energy 10194 Uhub: LDA+U energy 10195 Ucs: constraint energy for spin orientation 10196 Uzs: Zeeman term for spin magnetic moment 10197 Uzo: Zeeman term for orbital magnetic moment 10198 Uef: electric energy by electric field 10199 UvdW: semi-empirical vdW energy 10200 10201 (see also PRB 72, 045121(2005) for the energy contributions) 10202 10203 10204 10205 Chemical potential (Hartree) -0.117187500000 10206 10207*********************************************************** 10208*********************************************************** 10209 SCF history at MD=147 10210*********************************************************** 10211*********************************************************** 10212 10213 SCF= 1 NormRD= 1.000000000000 Uele= -15.494786325478 10214 SCF= 2 NormRD= 0.003155358782 Uele= -15.494333898418 10215 SCF= 3 NormRD= 0.001854140142 Uele= -15.494450866927 10216 SCF= 4 NormRD= 0.001300501420 Uele= -15.494555744312 10217 SCF= 5 NormRD= 0.001239672483 Uele= -15.494693938097 10218 SCF= 6 NormRD= 0.000228445517 Uele= -15.494644135766 10219 SCF= 7 NormRD= 0.000094126848 Uele= -15.494711997765 10220 SCF= 8 NormRD= 0.000014717364 Uele= -15.494710662942 10221 SCF= 9 NormRD= 0.000004418609 Uele= -15.494705810476 10222 SCF= 10 NormRD= 0.000001069470 Uele= -15.494706857567 10223 SCF= 11 NormRD= 0.000000393765 Uele= -15.494705797243 10224 SCF= 12 NormRD= 0.000000051279 Uele= -15.494706404834 10225 SCF= 13 NormRD= 0.000000007132 Uele= -15.494706283443 10226 SCF= 14 NormRD= 0.000000002339 Uele= -15.494706305653 10227 SCF= 15 NormRD= 0.000000000203 Uele= -15.494706301458 10228 SCF= 16 NormRD= 0.000000000049 Uele= -15.494706301453 10229 10230******************************************************* 10231 Total energy (Hartree) at MD =147 10232******************************************************* 10233 10234 Uele. -15.494706301453 10235 10236 Ukin. 41.119954964760 10237 UH0. -142.294079600144 10238 UH1. 0.224802913231 10239 Una. -44.918960383911 10240 Unl. 6.171794326320 10241 Uxc0. -8.000698997883 10242 Uxc1. -8.000698997883 10243 Ucore. 98.497800302092 10244 Uhub. 0.000000000000 10245 Ucs. 0.000000000000 10246 Uzs. 0.000000000000 10247 Uzo. 0.000000000000 10248 Uef. 0.000000000000 10249 UvdW 0.000000000000 10250 Utot. -57.200085473418 10251 10252 Note: 10253 10254 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10255 10256 Uene: band energy 10257 Ukin: kinetic energy 10258 UH0: electric part of screened Coulomb energy 10259 UH1: difference electron-electron Coulomb energy 10260 Una: neutral atom potential energy 10261 Unl: non-local potential energy 10262 Uxc0: exchange-correlation energy for alpha spin 10263 Uxc1: exchange-correlation energy for beta spin 10264 Ucore: core-core Coulomb energy 10265 Uhub: LDA+U energy 10266 Ucs: constraint energy for spin orientation 10267 Uzs: Zeeman term for spin magnetic moment 10268 Uzo: Zeeman term for orbital magnetic moment 10269 Uef: electric energy by electric field 10270 UvdW: semi-empirical vdW energy 10271 10272 (see also PRB 72, 045121(2005) for the energy contributions) 10273 10274 10275 10276 Chemical potential (Hartree) -0.117187500000 10277 10278*********************************************************** 10279*********************************************************** 10280 SCF history at MD=148 10281*********************************************************** 10282*********************************************************** 10283 10284 SCF= 1 NormRD= 1.000000000000 Uele= -15.493465766962 10285 SCF= 2 NormRD= 0.000123130154 Uele= -15.493850290527 10286 SCF= 3 NormRD= 0.000044972627 Uele= -15.493771185329 10287 SCF= 4 NormRD= 0.000023682092 Uele= -15.493727346971 10288 SCF= 5 NormRD= 0.000022218180 Uele= -15.493649943310 10289 SCF= 6 NormRD= 0.000010910704 Uele= -15.493667864812 10290 SCF= 7 NormRD= 0.000001961137 Uele= -15.493667352622 10291 SCF= 8 NormRD= 0.000000623288 Uele= -15.493665261392 10292 SCF= 9 NormRD= 0.000000126050 Uele= -15.493665731378 10293 SCF= 10 NormRD= 0.000000014963 Uele= -15.493665807729 10294 SCF= 11 NormRD= 0.000000004587 Uele= -15.493665794221 10295 SCF= 12 NormRD= 0.000000001422 Uele= -15.493665802108 10296 SCF= 13 NormRD= 0.000000000226 Uele= -15.493665801577 10297 10298******************************************************* 10299 Total energy (Hartree) at MD =148 10300******************************************************* 10301 10302 Uele. -15.493665801577 10303 10304 Ukin. 41.119520679148 10305 UH0. -142.286943251085 10306 UH1. 0.224826962023 10307 Una. -44.918324420144 10308 Unl. 6.171884984388 10309 Uxc0. -8.000615535636 10310 Uxc1. -8.000615535636 10311 Ucore. 98.490215405867 10312 Uhub. 0.000000000000 10313 Ucs. 0.000000000000 10314 Uzs. 0.000000000000 10315 Uzo. 0.000000000000 10316 Uef. 0.000000000000 10317 UvdW 0.000000000000 10318 Utot. -57.200050711074 10319 10320 Note: 10321 10322 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10323 10324 Uene: band energy 10325 Ukin: kinetic energy 10326 UH0: electric part of screened Coulomb energy 10327 UH1: difference electron-electron Coulomb energy 10328 Una: neutral atom potential energy 10329 Unl: non-local potential energy 10330 Uxc0: exchange-correlation energy for alpha spin 10331 Uxc1: exchange-correlation energy for beta spin 10332 Ucore: core-core Coulomb energy 10333 Uhub: LDA+U energy 10334 Ucs: constraint energy for spin orientation 10335 Uzs: Zeeman term for spin magnetic moment 10336 Uzo: Zeeman term for orbital magnetic moment 10337 Uef: electric energy by electric field 10338 UvdW: semi-empirical vdW energy 10339 10340 (see also PRB 72, 045121(2005) for the energy contributions) 10341 10342 10343 10344 Chemical potential (Hartree) -0.117187500000 10345 10346*********************************************************** 10347*********************************************************** 10348 SCF history at MD=149 10349*********************************************************** 10350*********************************************************** 10351 10352 SCF= 1 NormRD= 1.000000000000 Uele= -15.493678386614 10353 SCF= 2 NormRD= 0.000112715992 Uele= -15.493931951227 10354 SCF= 3 NormRD= 0.000029930377 Uele= -15.493878496189 10355 SCF= 4 NormRD= 0.000015444202 Uele= -15.493848061615 10356 SCF= 5 NormRD= 0.000019729711 Uele= -15.493788366155 10357 SCF= 6 NormRD= 0.000005692117 Uele= -15.493808540143 10358 SCF= 7 NormRD= 0.000001377687 Uele= -15.493806630569 10359 SCF= 8 NormRD= 0.000000325394 Uele= -15.493805657902 10360 SCF= 9 NormRD= 0.000000104619 Uele= -15.493805875891 10361 SCF= 10 NormRD= 0.000000023059 Uele= -15.493805923114 10362 SCF= 11 NormRD= 0.000000006422 Uele= -15.493805921448 10363 SCF= 12 NormRD= 0.000000000879 Uele= -15.493805922751 10364 SCF= 13 NormRD= 0.000000000146 Uele= -15.493805924015 10365 SCF= 14 NormRD= 0.000000000032 Uele= -15.493805923862 10366 10367******************************************************* 10368 Total energy (Hartree) at MD =149 10369******************************************************* 10370 10371 Uele. -15.493805923862 10372 10373 Ukin. 41.119427812126 10374 UH0. -142.291359613660 10375 UH1. 0.224820613278 10376 Una. -44.918225530358 10377 Unl. 6.171943399372 10378 Uxc0. -8.000619905375 10379 Uxc1. -8.000619905375 10380 Ucore. 98.494586423103 10381 Uhub. 0.000000000000 10382 Ucs. 0.000000000000 10383 Uzs. 0.000000000000 10384 Uzo. 0.000000000000 10385 Uef. 0.000000000000 10386 UvdW 0.000000000000 10387 Utot. -57.200046706890 10388 10389 Note: 10390 10391 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10392 10393 Uene: band energy 10394 Ukin: kinetic energy 10395 UH0: electric part of screened Coulomb energy 10396 UH1: difference electron-electron Coulomb energy 10397 Una: neutral atom potential energy 10398 Unl: non-local potential energy 10399 Uxc0: exchange-correlation energy for alpha spin 10400 Uxc1: exchange-correlation energy for beta spin 10401 Ucore: core-core Coulomb energy 10402 Uhub: LDA+U energy 10403 Ucs: constraint energy for spin orientation 10404 Uzs: Zeeman term for spin magnetic moment 10405 Uzo: Zeeman term for orbital magnetic moment 10406 Uef: electric energy by electric field 10407 UvdW: semi-empirical vdW energy 10408 10409 (see also PRB 72, 045121(2005) for the energy contributions) 10410 10411 10412 10413 Chemical potential (Hartree) -0.117187500000 10414 10415*********************************************************** 10416*********************************************************** 10417 SCF history at MD=150 10418*********************************************************** 10419*********************************************************** 10420 10421 SCF= 1 NormRD= 1.000000000000 Uele= -15.494404238704 10422 SCF= 2 NormRD= 0.000111670045 Uele= -15.494415700347 10423 SCF= 3 NormRD= 0.000034566159 Uele= -15.494413524169 10424 SCF= 4 NormRD= 0.000018048166 Uele= -15.494409355541 10425 SCF= 5 NormRD= 0.000021075052 Uele= -15.494396012635 10426 SCF= 6 NormRD= 0.000006344206 Uele= -15.494402264885 10427 SCF= 7 NormRD= 0.000001771791 Uele= -15.494403765792 10428 SCF= 8 NormRD= 0.000000241873 Uele= -15.494402283033 10429 SCF= 9 NormRD= 0.000000067536 Uele= -15.494402105899 10430 SCF= 10 NormRD= 0.000000022669 Uele= -15.494402258937 10431 SCF= 11 NormRD= 0.000000004907 Uele= -15.494402241507 10432 SCF= 12 NormRD= 0.000000000580 Uele= -15.494402235655 10433 SCF= 13 NormRD= 0.000000000094 Uele= -15.494402236340 10434 10435******************************************************* 10436 Total energy (Hartree) at MD =150 10437******************************************************* 10438 10439 Uele. -15.494402236340 10440 10441 Ukin. 41.119263800544 10442 UH0. -142.304833411478 10443 UH1. 0.224802231597 10444 Una. -44.918145240856 10445 Unl. 6.172115102555 10446 Uxc0. -8.000646999453 10447 Uxc1. -8.000646999453 10448 Ucore. 98.508052150655 10449 Uhub. 0.000000000000 10450 Ucs. 0.000000000000 10451 Uzs. 0.000000000000 10452 Uzo. 0.000000000000 10453 Uef. 0.000000000000 10454 UvdW 0.000000000000 10455 Utot. -57.200039365888 10456 10457 Note: 10458 10459 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10460 10461 Uene: band energy 10462 Ukin: kinetic energy 10463 UH0: electric part of screened Coulomb energy 10464 UH1: difference electron-electron Coulomb energy 10465 Una: neutral atom potential energy 10466 Unl: non-local potential energy 10467 Uxc0: exchange-correlation energy for alpha spin 10468 Uxc1: exchange-correlation energy for beta spin 10469 Ucore: core-core Coulomb energy 10470 Uhub: LDA+U energy 10471 Ucs: constraint energy for spin orientation 10472 Uzs: Zeeman term for spin magnetic moment 10473 Uzo: Zeeman term for orbital magnetic moment 10474 Uef: electric energy by electric field 10475 UvdW: semi-empirical vdW energy 10476 10477 (see also PRB 72, 045121(2005) for the energy contributions) 10478 10479 10480 10481 Chemical potential (Hartree) -0.117187500000 10482 10483*********************************************************** 10484*********************************************************** 10485 SCF history at MD=151 10486*********************************************************** 10487*********************************************************** 10488 10489 SCF= 1 NormRD= 1.000000000000 Uele= -15.493823122984 10490 SCF= 2 NormRD= 0.002198094987 Uele= -15.492932174049 10491 SCF= 3 NormRD= 0.001235256010 Uele= -15.493231779966 10492 SCF= 4 NormRD= 0.000856851175 Uele= -15.493353109368 10493 SCF= 5 NormRD= 0.000867464309 Uele= -15.493213726312 10494 SCF= 6 NormRD= 0.000119426019 Uele= -15.493355689002 10495 SCF= 7 NormRD= 0.000050271410 Uele= -15.493488700132 10496 SCF= 8 NormRD= 0.000007296901 Uele= -15.493452359455 10497 SCF= 9 NormRD= 0.000003009621 Uele= -15.493441957284 10498 SCF= 10 NormRD= 0.000000672449 Uele= -15.493445939012 10499 SCF= 11 NormRD= 0.000000228723 Uele= -15.493445871235 10500 SCF= 12 NormRD= 0.000000035654 Uele= -15.493445933433 10501 SCF= 13 NormRD= 0.000000007633 Uele= -15.493445889809 10502 SCF= 14 NormRD= 0.000000001089 Uele= -15.493445906337 10503 SCF= 15 NormRD= 0.000000000148 Uele= -15.493445904108 10504 SCF= 16 NormRD= 0.000000000050 Uele= -15.493445904292 10505 10506******************************************************* 10507 Total energy (Hartree) at MD =151 10508******************************************************* 10509 10510 Uele. -15.493445904292 10511 10512 Ukin. 41.119148697705 10513 UH0. -142.292657222986 10514 UH1. 0.224819996491 10515 Una. -44.917754748429 10516 Unl. 6.172003414131 10517 Uxc0. -8.000589548133 10518 Uxc1. -8.000589548133 10519 Ucore. 98.495590654694 10520 Uhub. 0.000000000000 10521 Ucs. 0.000000000000 10522 Uzs. 0.000000000000 10523 Uzo. 0.000000000000 10524 Uef. 0.000000000000 10525 UvdW 0.000000000000 10526 Utot. -57.200028304659 10527 10528 Note: 10529 10530 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10531 10532 Uene: band energy 10533 Ukin: kinetic energy 10534 UH0: electric part of screened Coulomb energy 10535 UH1: difference electron-electron Coulomb energy 10536 Una: neutral atom potential energy 10537 Unl: non-local potential energy 10538 Uxc0: exchange-correlation energy for alpha spin 10539 Uxc1: exchange-correlation energy for beta spin 10540 Ucore: core-core Coulomb energy 10541 Uhub: LDA+U energy 10542 Ucs: constraint energy for spin orientation 10543 Uzs: Zeeman term for spin magnetic moment 10544 Uzo: Zeeman term for orbital magnetic moment 10545 Uef: electric energy by electric field 10546 UvdW: semi-empirical vdW energy 10547 10548 (see also PRB 72, 045121(2005) for the energy contributions) 10549 10550 10551 10552 Chemical potential (Hartree) -0.117187500000 10553 10554*********************************************************** 10555*********************************************************** 10556 SCF history at MD=152 10557*********************************************************** 10558*********************************************************** 10559 10560 SCF= 1 NormRD= 1.000000000000 Uele= -15.495435158234 10561 SCF= 2 NormRD= 0.000109419677 Uele= -15.495749291446 10562 SCF= 3 NormRD= 0.000048237029 Uele= -15.495685631365 10563 SCF= 4 NormRD= 0.000026099987 Uele= -15.495651398369 10564 SCF= 5 NormRD= 0.000015646555 Uele= -15.495595179206 10565 SCF= 6 NormRD= 0.000013652662 Uele= -15.495607836970 10566 SCF= 7 NormRD= 0.000002040100 Uele= -15.495605366078 10567 SCF= 8 NormRD= 0.000000699026 Uele= -15.495602296506 10568 SCF= 9 NormRD= 0.000000099535 Uele= -15.495602871888 10569 SCF= 10 NormRD= 0.000000017239 Uele= -15.495602991207 10570 SCF= 11 NormRD= 0.000000003715 Uele= -15.495602968570 10571 SCF= 12 NormRD= 0.000000001078 Uele= -15.495602976441 10572 SCF= 13 NormRD= 0.000000000256 Uele= -15.495602975719 10573 10574******************************************************* 10575 Total energy (Hartree) at MD =152 10576******************************************************* 10577 10578 Uele. -15.495602975719 10579 10580 Ukin. 41.119679579957 10581 UH0. -142.308644944038 10582 UH1. 0.224788225560 10583 Una. -44.918951228487 10584 Unl. 6.172036095718 10585 Uxc0. -8.000714188652 10586 Uxc1. -8.000714188652 10587 Ucore. 98.512433699111 10588 Uhub. 0.000000000000 10589 Ucs. 0.000000000000 10590 Uzs. 0.000000000000 10591 Uzo. 0.000000000000 10592 Uef. 0.000000000000 10593 UvdW 0.000000000000 10594 Utot. -57.200086949484 10595 10596 Note: 10597 10598 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10599 10600 Uene: band energy 10601 Ukin: kinetic energy 10602 UH0: electric part of screened Coulomb energy 10603 UH1: difference electron-electron Coulomb energy 10604 Una: neutral atom potential energy 10605 Unl: non-local potential energy 10606 Uxc0: exchange-correlation energy for alpha spin 10607 Uxc1: exchange-correlation energy for beta spin 10608 Ucore: core-core Coulomb energy 10609 Uhub: LDA+U energy 10610 Ucs: constraint energy for spin orientation 10611 Uzs: Zeeman term for spin magnetic moment 10612 Uzo: Zeeman term for orbital magnetic moment 10613 Uef: electric energy by electric field 10614 UvdW: semi-empirical vdW energy 10615 10616 (see also PRB 72, 045121(2005) for the energy contributions) 10617 10618 10619 10620 Chemical potential (Hartree) -0.117187500000 10621 10622*********************************************************** 10623*********************************************************** 10624 SCF history at MD=153 10625*********************************************************** 10626*********************************************************** 10627 10628 SCF= 1 NormRD= 1.000000000000 Uele= -15.495219594181 10629 SCF= 2 NormRD= 0.000060455394 Uele= -15.495330915178 10630 SCF= 3 NormRD= 0.000019441629 Uele= -15.495309484919 10631 SCF= 4 NormRD= 0.000011585229 Uele= -15.495296105085 10632 SCF= 5 NormRD= 0.000014607243 Uele= -15.495268974174 10633 SCF= 6 NormRD= 0.000004849204 Uele= -15.495278251594 10634 SCF= 7 NormRD= 0.000001337042 Uele= -15.495276424737 10635 SCF= 8 NormRD= 0.000000266905 Uele= -15.495275410116 10636 SCF= 9 NormRD= 0.000000044576 Uele= -15.495275392980 10637 SCF= 10 NormRD= 0.000000011328 Uele= -15.495275426284 10638 SCF= 11 NormRD= 0.000000004814 Uele= -15.495275439216 10639 SCF= 12 NormRD= 0.000000000493 Uele= -15.495275431264 10640 SCF= 13 NormRD= 0.000000000085 Uele= -15.495275432004 10641 10642******************************************************* 10643 Total energy (Hartree) at MD =153 10644******************************************************* 10645 10646 Uele. -15.495275432004 10647 10648 Ukin. 41.119313731511 10649 UH0. -142.315341392426 10650 UH1. 0.224786230537 10651 Una. -44.918428308338 10652 Unl. 6.172210503414 10653 Uxc0. -8.000690629481 10654 Uxc1. -8.000690629481 10655 Ucore. 98.518788321122 10656 Uhub. 0.000000000000 10657 Ucs. 0.000000000000 10658 Uzs. 0.000000000000 10659 Uzo. 0.000000000000 10660 Uef. 0.000000000000 10661 UvdW 0.000000000000 10662 Utot. -57.200052173142 10663 10664 Note: 10665 10666 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10667 10668 Uene: band energy 10669 Ukin: kinetic energy 10670 UH0: electric part of screened Coulomb energy 10671 UH1: difference electron-electron Coulomb energy 10672 Una: neutral atom potential energy 10673 Unl: non-local potential energy 10674 Uxc0: exchange-correlation energy for alpha spin 10675 Uxc1: exchange-correlation energy for beta spin 10676 Ucore: core-core Coulomb energy 10677 Uhub: LDA+U energy 10678 Ucs: constraint energy for spin orientation 10679 Uzs: Zeeman term for spin magnetic moment 10680 Uzo: Zeeman term for orbital magnetic moment 10681 Uef: electric energy by electric field 10682 UvdW: semi-empirical vdW energy 10683 10684 (see also PRB 72, 045121(2005) for the energy contributions) 10685 10686 10687 10688 Chemical potential (Hartree) -0.117187500000 10689 10690*********************************************************** 10691*********************************************************** 10692 SCF history at MD=154 10693*********************************************************** 10694*********************************************************** 10695 10696 SCF= 1 NormRD= 1.000000000000 Uele= -15.494839562560 10697 SCF= 2 NormRD= 0.000033534397 Uele= -15.494811981401 10698 SCF= 3 NormRD= 0.000016372597 Uele= -15.494819495470 10699 SCF= 4 NormRD= 0.000009648911 Uele= -15.494822170209 10700 SCF= 5 NormRD= 0.000005664034 Uele= -15.494820403449 10701 SCF= 6 NormRD= 0.000004314319 Uele= -15.494824230190 10702 SCF= 7 NormRD= 0.000000939527 Uele= -15.494824378208 10703 SCF= 8 NormRD= 0.000000190755 Uele= -15.494823808235 10704 SCF= 9 NormRD= 0.000000063223 Uele= -15.494823717965 10705 SCF= 10 NormRD= 0.000000014500 Uele= -15.494823803585 10706 SCF= 11 NormRD= 0.000000001390 Uele= -15.494823794405 10707 SCF= 12 NormRD= 0.000000000161 Uele= -15.494823791917 10708 SCF= 13 NormRD= 0.000000000052 Uele= -15.494823792289 10709 10710******************************************************* 10711 Total energy (Hartree) at MD =154 10712******************************************************* 10713 10714 Uele. -15.494823792289 10715 10716 Ukin. 41.119513532552 10717 UH0. -142.301788241361 10718 UH1. 0.224800626618 10719 Una. -44.918553996504 10720 Unl. 6.172005413810 10721 Uxc0. -8.000668033458 10722 Uxc1. -8.000668033458 10723 Ucore. 98.505290234806 10724 Uhub. 0.000000000000 10725 Ucs. 0.000000000000 10726 Uzs. 0.000000000000 10727 Uzo. 0.000000000000 10728 Uef. 0.000000000000 10729 UvdW 0.000000000000 10730 Utot. -57.200068496994 10731 10732 Note: 10733 10734 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10735 10736 Uene: band energy 10737 Ukin: kinetic energy 10738 UH0: electric part of screened Coulomb energy 10739 UH1: difference electron-electron Coulomb energy 10740 Una: neutral atom potential energy 10741 Unl: non-local potential energy 10742 Uxc0: exchange-correlation energy for alpha spin 10743 Uxc1: exchange-correlation energy for beta spin 10744 Ucore: core-core Coulomb energy 10745 Uhub: LDA+U energy 10746 Ucs: constraint energy for spin orientation 10747 Uzs: Zeeman term for spin magnetic moment 10748 Uzo: Zeeman term for orbital magnetic moment 10749 Uef: electric energy by electric field 10750 UvdW: semi-empirical vdW energy 10751 10752 (see also PRB 72, 045121(2005) for the energy contributions) 10753 10754 10755 10756 Chemical potential (Hartree) -0.117187500000 10757 10758*********************************************************** 10759*********************************************************** 10760 SCF history at MD=155 10761*********************************************************** 10762*********************************************************** 10763 10764 SCF= 1 NormRD= 1.000000000000 Uele= -15.495296931927 10765 SCF= 2 NormRD= 0.000027800333 Uele= -15.495356002798 10766 SCF= 3 NormRD= 0.000014060488 Uele= -15.495346409860 10767 SCF= 4 NormRD= 0.000009071601 Uele= -15.495339909401 10768 SCF= 5 NormRD= 0.000008161236 Uele= -15.495326129534 10769 SCF= 6 NormRD= 0.000003766988 Uele= -15.495329479640 10770 SCF= 7 NormRD= 0.000000833135 Uele= -15.495328897001 10771 SCF= 8 NormRD= 0.000000175136 Uele= -15.495328156871 10772 SCF= 9 NormRD= 0.000000030823 Uele= -15.495328106342 10773 SCF= 10 NormRD= 0.000000014100 Uele= -15.495328187287 10774 SCF= 11 NormRD= 0.000000002747 Uele= -15.495328166217 10775 SCF= 12 NormRD= 0.000000000428 Uele= -15.495328163900 10776 SCF= 13 NormRD= 0.000000000052 Uele= -15.495328164043 10777 10778******************************************************* 10779 Total energy (Hartree) at MD =155 10780******************************************************* 10781 10782 Uele. -15.495328164043 10783 10784 Ukin. 41.119510049274 10785 UH0. -142.307758414207 10786 UH1. 0.224789834819 10787 Una. -44.918654071679 10788 Unl. 6.172050192762 10789 Uxc0. -8.000689441577 10790 Uxc1. -8.000689441577 10791 Ucore. 98.511363733792 10792 Uhub. 0.000000000000 10793 Ucs. 0.000000000000 10794 Uzs. 0.000000000000 10795 Uzo. 0.000000000000 10796 Uef. 0.000000000000 10797 UvdW 0.000000000000 10798 Utot. -57.200077558393 10799 10800 Note: 10801 10802 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10803 10804 Uene: band energy 10805 Ukin: kinetic energy 10806 UH0: electric part of screened Coulomb energy 10807 UH1: difference electron-electron Coulomb energy 10808 Una: neutral atom potential energy 10809 Unl: non-local potential energy 10810 Uxc0: exchange-correlation energy for alpha spin 10811 Uxc1: exchange-correlation energy for beta spin 10812 Ucore: core-core Coulomb energy 10813 Uhub: LDA+U energy 10814 Ucs: constraint energy for spin orientation 10815 Uzs: Zeeman term for spin magnetic moment 10816 Uzo: Zeeman term for orbital magnetic moment 10817 Uef: electric energy by electric field 10818 UvdW: semi-empirical vdW energy 10819 10820 (see also PRB 72, 045121(2005) for the energy contributions) 10821 10822 10823 10824 Chemical potential (Hartree) -0.117187500000 10825 10826*********************************************************** 10827*********************************************************** 10828 SCF history at MD=156 10829*********************************************************** 10830*********************************************************** 10831 10832 SCF= 1 NormRD= 1.000000000000 Uele= -15.494817436578 10833 SCF= 2 NormRD= 0.000032843329 Uele= -15.494804340888 10834 SCF= 3 NormRD= 0.000011035959 Uele= -15.494807313589 10835 SCF= 4 NormRD= 0.000006335397 Uele= -15.494807896742 10836 SCF= 5 NormRD= 0.000007180126 Uele= -15.494806314949 10837 SCF= 6 NormRD= 0.000002818808 Uele= -15.494807547947 10838 SCF= 7 NormRD= 0.000000571040 Uele= -15.494808237774 10839 SCF= 8 NormRD= 0.000000118952 Uele= -15.494807782937 10840 SCF= 9 NormRD= 0.000000033665 Uele= -15.494807768627 10841 SCF= 10 NormRD= 0.000000009094 Uele= -15.494807818030 10842 SCF= 11 NormRD= 0.000000000928 Uele= -15.494807809642 10843 SCF= 12 NormRD= 0.000000000231 Uele= -15.494807808212 10844 SCF= 13 NormRD= 0.000000000037 Uele= -15.494807808552 10845 10846******************************************************* 10847 Total energy (Hartree) at MD =156 10848******************************************************* 10849 10850 Uele. -15.494807808552 10851 10852 Ukin. 41.119437198706 10853 UH0. -142.305001949011 10854 UH1. 0.224799169227 10855 Una. -44.918479816017 10856 Unl. 6.172076927682 10857 Uxc0. -8.000668452973 10858 Uxc1. -8.000668452973 10859 Ucore. 98.508447516949 10860 Uhub. 0.000000000000 10861 Ucs. 0.000000000000 10862 Uzs. 0.000000000000 10863 Uzo. 0.000000000000 10864 Uef. 0.000000000000 10865 UvdW 0.000000000000 10866 Utot. -57.200057858410 10867 10868 Note: 10869 10870 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10871 10872 Uene: band energy 10873 Ukin: kinetic energy 10874 UH0: electric part of screened Coulomb energy 10875 UH1: difference electron-electron Coulomb energy 10876 Una: neutral atom potential energy 10877 Unl: non-local potential energy 10878 Uxc0: exchange-correlation energy for alpha spin 10879 Uxc1: exchange-correlation energy for beta spin 10880 Ucore: core-core Coulomb energy 10881 Uhub: LDA+U energy 10882 Ucs: constraint energy for spin orientation 10883 Uzs: Zeeman term for spin magnetic moment 10884 Uzo: Zeeman term for orbital magnetic moment 10885 Uef: electric energy by electric field 10886 UvdW: semi-empirical vdW energy 10887 10888 (see also PRB 72, 045121(2005) for the energy contributions) 10889 10890 10891 10892 Chemical potential (Hartree) -0.117187500000 10893 10894*********************************************************** 10895*********************************************************** 10896 SCF history at MD=157 10897*********************************************************** 10898*********************************************************** 10899 10900 SCF= 1 NormRD= 1.000000000000 Uele= -15.494447239176 10901 SCF= 2 NormRD= 0.000055541839 Uele= -15.494424925700 10902 SCF= 3 NormRD= 0.000022137584 Uele= -15.494421258334 10903 SCF= 4 NormRD= 0.000013504381 Uele= -15.494421431647 10904 SCF= 5 NormRD= 0.000015207749 Uele= -15.494430432370 10905 SCF= 6 NormRD= 0.000005030440 Uele= -15.494427026590 10906 SCF= 7 NormRD= 0.000001010678 Uele= -15.494424478208 10907 SCF= 8 NormRD= 0.000000290214 Uele= -15.494425295866 10908 SCF= 9 NormRD= 0.000000060788 Uele= -15.494425552160 10909 SCF= 10 NormRD= 0.000000025524 Uele= -15.494425408788 10910 SCF= 11 NormRD= 0.000000004636 Uele= -15.494425434883 10911 SCF= 12 NormRD= 0.000000000604 Uele= -15.494425441499 10912 SCF= 13 NormRD= 0.000000000093 Uele= -15.494425440462 10913 SCF= 14 NormRD= 0.000000000015 Uele= -15.494425440643 10914 10915******************************************************* 10916 Total energy (Hartree) at MD =157 10917******************************************************* 10918 10919 Uele. -15.494425440643 10920 10921 Ukin. 41.119274269559 10922 UH0. -142.309489624212 10923 UH1. 0.224803719845 10924 Una. -44.918274162619 10925 Unl. 6.172235471761 10926 Uxc0. -8.000656756654 10927 Uxc1. -8.000656756654 10928 Ucore. 98.512740233204 10929 Uhub. 0.000000000000 10930 Ucs. 0.000000000000 10931 Uzs. 0.000000000000 10932 Uzo. 0.000000000000 10933 Uef. 0.000000000000 10934 UvdW 0.000000000000 10935 Utot. -57.200023605771 10936 10937 Note: 10938 10939 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10940 10941 Uene: band energy 10942 Ukin: kinetic energy 10943 UH0: electric part of screened Coulomb energy 10944 UH1: difference electron-electron Coulomb energy 10945 Una: neutral atom potential energy 10946 Unl: non-local potential energy 10947 Uxc0: exchange-correlation energy for alpha spin 10948 Uxc1: exchange-correlation energy for beta spin 10949 Ucore: core-core Coulomb energy 10950 Uhub: LDA+U energy 10951 Ucs: constraint energy for spin orientation 10952 Uzs: Zeeman term for spin magnetic moment 10953 Uzo: Zeeman term for orbital magnetic moment 10954 Uef: electric energy by electric field 10955 UvdW: semi-empirical vdW energy 10956 10957 (see also PRB 72, 045121(2005) for the energy contributions) 10958 10959 10960 10961 Chemical potential (Hartree) -0.117187500000 10962 10963*********************************************************** 10964*********************************************************** 10965 SCF history at MD=158 10966*********************************************************** 10967*********************************************************** 10968 10969 SCF= 1 NormRD= 1.000000000000 Uele= -15.493728900064 10970 SCF= 2 NormRD= 0.000041272470 Uele= -15.493825972873 10971 SCF= 3 NormRD= 0.000023480380 Uele= -15.493797303281 10972 SCF= 4 NormRD= 0.000015260231 Uele= -15.493783202469 10973 SCF= 5 NormRD= 0.000009185308 Uele= -15.493775864768 10974 SCF= 6 NormRD= 0.000006150197 Uele= -15.493768310243 10975 SCF= 7 NormRD= 0.000001366841 Uele= -15.493766828222 10976 SCF= 8 NormRD= 0.000000320987 Uele= -15.493766981299 10977 SCF= 9 NormRD= 0.000000048110 Uele= -15.493767039042 10978 SCF= 10 NormRD= 0.000000017874 Uele= -15.493767130563 10979 SCF= 11 NormRD= 0.000000007282 Uele= -15.493767110112 10980 SCF= 12 NormRD= 0.000000001170 Uele= -15.493767106869 10981 SCF= 13 NormRD= 0.000000000076 Uele= -15.493767108548 10982 SCF= 14 NormRD= 0.000000000020 Uele= -15.493767108435 10983 10984******************************************************* 10985 Total energy (Hartree) at MD =158 10986******************************************************* 10987 10988 Uele. -15.493767108435 10989 10990 Ukin. 41.119127937077 10991 UH0. -142.307027738715 10992 UH1. 0.224815982005 10993 Una. -44.918007104340 10994 Unl. 6.172298673561 10995 Uxc0. -8.000625347340 10996 Uxc1. -8.000625347340 10997 Ucore. 98.510046039634 10998 Uhub. 0.000000000000 10999 Ucs. 0.000000000000 11000 Uzs. 0.000000000000 11001 Uzo. 0.000000000000 11002 Uef. 0.000000000000 11003 UvdW 0.000000000000 11004 Utot. -57.199996905458 11005 11006 Note: 11007 11008 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11009 11010 Uene: band energy 11011 Ukin: kinetic energy 11012 UH0: electric part of screened Coulomb energy 11013 UH1: difference electron-electron Coulomb energy 11014 Una: neutral atom potential energy 11015 Unl: non-local potential energy 11016 Uxc0: exchange-correlation energy for alpha spin 11017 Uxc1: exchange-correlation energy for beta spin 11018 Ucore: core-core Coulomb energy 11019 Uhub: LDA+U energy 11020 Ucs: constraint energy for spin orientation 11021 Uzs: Zeeman term for spin magnetic moment 11022 Uzo: Zeeman term for orbital magnetic moment 11023 Uef: electric energy by electric field 11024 UvdW: semi-empirical vdW energy 11025 11026 (see also PRB 72, 045121(2005) for the energy contributions) 11027 11028 11029 11030 Chemical potential (Hartree) -0.117187500000 11031 11032*********************************************************** 11033*********************************************************** 11034 SCF history at MD=159 11035*********************************************************** 11036*********************************************************** 11037 11038 SCF= 1 NormRD= 1.000000000000 Uele= -15.497168458250 11039 SCF= 2 NormRD= 0.001027694114 Uele= -15.499680585317 11040 SCF= 3 NormRD= 0.000338248538 Uele= -15.499152119957 11041 SCF= 4 NormRD= 0.000177209324 Uele= -15.498862691800 11042 SCF= 5 NormRD= 0.000174798532 Uele= -15.498346908825 11043 SCF= 6 NormRD= 0.000095083715 Uele= -15.498498797374 11044 SCF= 7 NormRD= 0.000017008491 Uele= -15.498493039354 11045 SCF= 8 NormRD= 0.000005018358 Uele= -15.498468089783 11046 SCF= 9 NormRD= 0.000000821714 Uele= -15.498470655279 11047 SCF= 10 NormRD= 0.000000118066 Uele= -15.498471428795 11048 SCF= 11 NormRD= 0.000000032220 Uele= -15.498471575179 11049 SCF= 12 NormRD= 0.000000008140 Uele= -15.498471539346 11050 SCF= 13 NormRD= 0.000000000753 Uele= -15.498471548129 11051 SCF= 14 NormRD= 0.000000000144 Uele= -15.498471549076 11052 11053******************************************************* 11054 Total energy (Hartree) at MD =159 11055******************************************************* 11056 11057 Uele. -15.498471549076 11058 11059 Ukin. 41.118803906279 11060 UH0. -142.329639263585 11061 UH1. 0.224690386615 11062 Una. -44.917979889471 11063 Unl. 6.171981123072 11064 Uxc0. -8.000712085931 11065 Uxc1. -8.000712085931 11066 Ucore. 98.533378254025 11067 Uhub. 0.000000000000 11068 Ucs. 0.000000000000 11069 Uzs. 0.000000000000 11070 Uzo. 0.000000000000 11071 Uef. 0.000000000000 11072 UvdW 0.000000000000 11073 Utot. -57.200189654927 11074 11075 Note: 11076 11077 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11078 11079 Uene: band energy 11080 Ukin: kinetic energy 11081 UH0: electric part of screened Coulomb energy 11082 UH1: difference electron-electron Coulomb energy 11083 Una: neutral atom potential energy 11084 Unl: non-local potential energy 11085 Uxc0: exchange-correlation energy for alpha spin 11086 Uxc1: exchange-correlation energy for beta spin 11087 Ucore: core-core Coulomb energy 11088 Uhub: LDA+U energy 11089 Ucs: constraint energy for spin orientation 11090 Uzs: Zeeman term for spin magnetic moment 11091 Uzo: Zeeman term for orbital magnetic moment 11092 Uef: electric energy by electric field 11093 UvdW: semi-empirical vdW energy 11094 11095 (see also PRB 72, 045121(2005) for the energy contributions) 11096 11097 11098 11099 Chemical potential (Hartree) -0.117187500000 11100 11101*********************************************************** 11102*********************************************************** 11103 SCF history at MD=160 11104*********************************************************** 11105*********************************************************** 11106 11107 SCF= 1 NormRD= 1.000000000000 Uele= -15.496842354309 11108 SCF= 2 NormRD= 0.001101430319 Uele= -15.499657023985 11109 SCF= 3 NormRD= 0.000373672010 Uele= -15.499053970925 11110 SCF= 4 NormRD= 0.000193831274 Uele= -15.498727923752 11111 SCF= 5 NormRD= 0.000181481309 Uele= -15.498161680566 11112 SCF= 6 NormRD= 0.000104965016 Uele= -15.498320081733 11113 SCF= 7 NormRD= 0.000018401068 Uele= -15.498316572488 11114 SCF= 8 NormRD= 0.000005639867 Uele= -15.498290571666 11115 SCF= 9 NormRD= 0.000000911744 Uele= -15.498293055935 11116 SCF= 10 NormRD= 0.000000133182 Uele= -15.498293982532 11117 SCF= 11 NormRD= 0.000000038820 Uele= -15.498294150012 11118 SCF= 12 NormRD= 0.000000009238 Uele= -15.498294105166 11119 SCF= 13 NormRD= 0.000000000802 Uele= -15.498294115044 11120 SCF= 14 NormRD= 0.000000000166 Uele= -15.498294116141 11121 SCF= 15 NormRD= 0.000000000033 Uele= -15.498294116169 11122 11123******************************************************* 11124 Total energy (Hartree) at MD =160 11125******************************************************* 11126 11127 Uele. -15.498294116169 11128 11129 Ukin. 41.118846995999 11130 UH0. -142.321472714089 11131 UH1. 0.224695312518 11132 Una. -44.917958888675 11133 Unl. 6.171847403458 11134 Uxc0. -8.000693554311 11135 Uxc1. -8.000693554311 11136 Ucore. 98.525221518881 11137 Uhub. 0.000000000000 11138 Ucs. 0.000000000000 11139 Uzs. 0.000000000000 11140 Uzo. 0.000000000000 11141 Uef. 0.000000000000 11142 UvdW 0.000000000000 11143 Utot. -57.200207480530 11144 11145 Note: 11146 11147 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11148 11149 Uene: band energy 11150 Ukin: kinetic energy 11151 UH0: electric part of screened Coulomb energy 11152 UH1: difference electron-electron Coulomb energy 11153 Una: neutral atom potential energy 11154 Unl: non-local potential energy 11155 Uxc0: exchange-correlation energy for alpha spin 11156 Uxc1: exchange-correlation energy for beta spin 11157 Ucore: core-core Coulomb energy 11158 Uhub: LDA+U energy 11159 Ucs: constraint energy for spin orientation 11160 Uzs: Zeeman term for spin magnetic moment 11161 Uzo: Zeeman term for orbital magnetic moment 11162 Uef: electric energy by electric field 11163 UvdW: semi-empirical vdW energy 11164 11165 (see also PRB 72, 045121(2005) for the energy contributions) 11166 11167 11168 11169 Chemical potential (Hartree) -0.117187500000 11170 11171*********************************************************** 11172*********************************************************** 11173 SCF history at MD=161 11174*********************************************************** 11175*********************************************************** 11176 11177 SCF= 1 NormRD= 1.000000000000 Uele= -15.495271392835 11178 SCF= 2 NormRD= 0.000232932067 Uele= -15.494522463782 11179 SCF= 3 NormRD= 0.000100347705 Uele= -15.494701222406 11180 SCF= 4 NormRD= 0.000050078660 Uele= -15.494791354724 11181 SCF= 5 NormRD= 0.000022001588 Uele= -15.494921550672 11182 SCF= 6 NormRD= 0.000028019796 Uele= -15.494894758701 11183 SCF= 7 NormRD= 0.000004314585 Uele= -15.494896578112 11184 SCF= 8 NormRD= 0.000001326720 Uele= -15.494900544114 11185 SCF= 9 NormRD= 0.000000291010 Uele= -15.494900292223 11186 SCF= 10 NormRD= 0.000000047090 Uele= -15.494900065546 11187 SCF= 11 NormRD= 0.000000020585 Uele= -15.494899991245 11188 SCF= 12 NormRD= 0.000000002448 Uele= -15.494900022245 11189 SCF= 13 NormRD= 0.000000000172 Uele= -15.494900019794 11190 SCF= 14 NormRD= 0.000000000041 Uele= -15.494900019668 11191 11192******************************************************* 11193 Total energy (Hartree) at MD =161 11194******************************************************* 11195 11196 Uele. -15.494900019668 11197 11198 Ukin. 41.119522630715 11199 UH0. -142.301981910209 11200 UH1. 0.224798196303 11201 Una. -44.918575397232 11202 Unl. 6.171997214903 11203 Uxc0. -8.000670063106 11204 Uxc1. -8.000670063106 11205 Ucore. 98.505507836857 11206 Uhub. 0.000000000000 11207 Ucs. 0.000000000000 11208 Uzs. 0.000000000000 11209 Uzo. 0.000000000000 11210 Uef. 0.000000000000 11211 UvdW 0.000000000000 11212 Utot. -57.200071554876 11213 11214 Note: 11215 11216 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11217 11218 Uene: band energy 11219 Ukin: kinetic energy 11220 UH0: electric part of screened Coulomb energy 11221 UH1: difference electron-electron Coulomb energy 11222 Una: neutral atom potential energy 11223 Unl: non-local potential energy 11224 Uxc0: exchange-correlation energy for alpha spin 11225 Uxc1: exchange-correlation energy for beta spin 11226 Ucore: core-core Coulomb energy 11227 Uhub: LDA+U energy 11228 Ucs: constraint energy for spin orientation 11229 Uzs: Zeeman term for spin magnetic moment 11230 Uzo: Zeeman term for orbital magnetic moment 11231 Uef: electric energy by electric field 11232 UvdW: semi-empirical vdW energy 11233 11234 (see also PRB 72, 045121(2005) for the energy contributions) 11235 11236 11237 11238 Chemical potential (Hartree) -0.117187500000 11239 11240*********************************************************** 11241*********************************************************** 11242 SCF history at MD=162 11243*********************************************************** 11244*********************************************************** 11245 11246 SCF= 1 NormRD= 1.000000000000 Uele= -15.496104314118 11247 SCF= 2 NormRD= 0.000151534313 Uele= -15.495778806109 11248 SCF= 3 NormRD= 0.000052403265 Uele= -15.495850137410 11249 SCF= 4 NormRD= 0.000026466933 Uele= -15.495887566313 11250 SCF= 5 NormRD= 0.000024510748 Uele= -15.495946444336 11251 SCF= 6 NormRD= 0.000012730530 Uele= -15.495931976610 11252 SCF= 7 NormRD= 0.000002206500 Uele= -15.495933039723 11253 SCF= 8 NormRD= 0.000000674726 Uele= -15.495934475048 11254 SCF= 9 NormRD= 0.000000143907 Uele= -15.495934473683 11255 SCF= 10 NormRD= 0.000000034951 Uele= -15.495934504411 11256 SCF= 11 NormRD= 0.000000008662 Uele= -15.495934425031 11257 SCF= 12 NormRD= 0.000000000953 Uele= -15.495934440980 11258 SCF= 13 NormRD= 0.000000000120 Uele= -15.495934439955 11259 SCF= 14 NormRD= 0.000000000032 Uele= -15.495934439841 11260 11261******************************************************* 11262 Total energy (Hartree) at MD =162 11263******************************************************* 11264 11265 Uele. -15.495934439841 11266 11267 Ukin. 41.119501526390 11268 UH0. -142.308237886089 11269 UH1. 0.224772842117 11270 Una. -44.918660946979 11271 Unl. 6.171951071835 11272 Uxc0. -8.000697168794 11273 Uxc1. -8.000697168794 11274 Ucore. 98.511957521952 11275 Uhub. 0.000000000000 11276 Ucs. 0.000000000000 11277 Uzs. 0.000000000000 11278 Uzo. 0.000000000000 11279 Uef. 0.000000000000 11280 UvdW 0.000000000000 11281 Utot. -57.200110208362 11282 11283 Note: 11284 11285 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11286 11287 Uene: band energy 11288 Ukin: kinetic energy 11289 UH0: electric part of screened Coulomb energy 11290 UH1: difference electron-electron Coulomb energy 11291 Una: neutral atom potential energy 11292 Unl: non-local potential energy 11293 Uxc0: exchange-correlation energy for alpha spin 11294 Uxc1: exchange-correlation energy for beta spin 11295 Ucore: core-core Coulomb energy 11296 Uhub: LDA+U energy 11297 Ucs: constraint energy for spin orientation 11298 Uzs: Zeeman term for spin magnetic moment 11299 Uzo: Zeeman term for orbital magnetic moment 11300 Uef: electric energy by electric field 11301 UvdW: semi-empirical vdW energy 11302 11303 (see also PRB 72, 045121(2005) for the energy contributions) 11304 11305 11306 11307 Chemical potential (Hartree) -0.117187500000 11308 11309*********************************************************** 11310*********************************************************** 11311 SCF history at MD=163 11312*********************************************************** 11313*********************************************************** 11314 11315 SCF= 1 NormRD= 1.000000000000 Uele= -15.495161497208 11316 SCF= 2 NormRD= 0.000371483826 Uele= -15.496262334607 11317 SCF= 3 NormRD= 0.000148909706 Uele= -15.496039229797 11318 SCF= 4 NormRD= 0.000078676060 Uele= -15.495918551800 11319 SCF= 5 NormRD= 0.000055891826 Uele= -15.495711450793 11320 SCF= 6 NormRD= 0.000046097406 Uele= -15.495762190017 11321 SCF= 7 NormRD= 0.000006774773 Uele= -15.495758843332 11322 SCF= 8 NormRD= 0.000002344983 Uele= -15.495747785387 11323 SCF= 9 NormRD= 0.000000332377 Uele= -15.495749284883 11324 SCF= 10 NormRD= 0.000000050047 Uele= -15.495749678488 11325 SCF= 11 NormRD= 0.000000009250 Uele= -15.495749672821 11326 SCF= 12 NormRD= 0.000000001232 Uele= -15.495749687336 11327 SCF= 13 NormRD= 0.000000000470 Uele= -15.495749686373 11328 11329******************************************************* 11330 Total energy (Hartree) at MD =163 11331******************************************************* 11332 11333 Uele. -15.495749686373 11334 11335 Ukin. 41.119258429446 11336 UH0. -142.308460423112 11337 UH1. 0.224774046873 11338 Una. -44.918224263493 11339 Unl. 6.171940822996 11340 Uxc0. -8.000664424799 11341 Uxc1. -8.000664424799 11342 Ucore. 98.511932195892 11343 Uhub. 0.000000000000 11344 Ucs. 0.000000000000 11345 Uzs. 0.000000000000 11346 Uzo. 0.000000000000 11347 Uef. 0.000000000000 11348 UvdW 0.000000000000 11349 Utot. -57.200108040995 11350 11351 Note: 11352 11353 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11354 11355 Uene: band energy 11356 Ukin: kinetic energy 11357 UH0: electric part of screened Coulomb energy 11358 UH1: difference electron-electron Coulomb energy 11359 Una: neutral atom potential energy 11360 Unl: non-local potential energy 11361 Uxc0: exchange-correlation energy for alpha spin 11362 Uxc1: exchange-correlation energy for beta spin 11363 Ucore: core-core Coulomb energy 11364 Uhub: LDA+U energy 11365 Ucs: constraint energy for spin orientation 11366 Uzs: Zeeman term for spin magnetic moment 11367 Uzo: Zeeman term for orbital magnetic moment 11368 Uef: electric energy by electric field 11369 UvdW: semi-empirical vdW energy 11370 11371 (see also PRB 72, 045121(2005) for the energy contributions) 11372 11373 11374 11375 Chemical potential (Hartree) -0.117187500000 11376 11377*********************************************************** 11378*********************************************************** 11379 SCF history at MD=164 11380*********************************************************** 11381*********************************************************** 11382 11383 SCF= 1 NormRD= 1.000000000000 Uele= -15.497026787288 11384 SCF= 2 NormRD= 0.000230479115 Uele= -15.497458047829 11385 SCF= 3 NormRD= 0.000070378452 Uele= -15.497386087864 11386 SCF= 4 NormRD= 0.000040703832 Uele= -15.497342130957 11387 SCF= 5 NormRD= 0.000047460189 Uele= -15.497249458155 11388 SCF= 6 NormRD= 0.000022095792 Uele= -15.497281099250 11389 SCF= 7 NormRD= 0.000003095473 Uele= -15.497275629875 11390 SCF= 8 NormRD= 0.000000916469 Uele= -15.497270131328 11391 SCF= 9 NormRD= 0.000000194650 Uele= -15.497271568162 11392 SCF= 10 NormRD= 0.000000049959 Uele= -15.497271610510 11393 SCF= 11 NormRD= 0.000000014082 Uele= -15.497271599535 11394 SCF= 12 NormRD= 0.000000003151 Uele= -15.497271597255 11395 SCF= 13 NormRD= 0.000000000298 Uele= -15.497271602821 11396 SCF= 14 NormRD= 0.000000000055 Uele= -15.497271602760 11397 11398******************************************************* 11399 Total energy (Hartree) at MD =164 11400******************************************************* 11401 11402 Uele. -15.497271602760 11403 11404 Ukin. 41.118987895387 11405 UH0. -142.317359229703 11406 UH1. 0.224730014595 11407 Una. -44.917988448565 11408 Unl. 6.171869784011 11409 Uxc0. -8.000676180061 11410 Uxc1. -8.000676180061 11411 Ucore. 98.520943878473 11412 Uhub. 0.000000000000 11413 Ucs. 0.000000000000 11414 Uzs. 0.000000000000 11415 Uzo. 0.000000000000 11416 Uef. 0.000000000000 11417 UvdW 0.000000000000 11418 Utot. -57.200168465923 11419 11420 Note: 11421 11422 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11423 11424 Uene: band energy 11425 Ukin: kinetic energy 11426 UH0: electric part of screened Coulomb energy 11427 UH1: difference electron-electron Coulomb energy 11428 Una: neutral atom potential energy 11429 Unl: non-local potential energy 11430 Uxc0: exchange-correlation energy for alpha spin 11431 Uxc1: exchange-correlation energy for beta spin 11432 Ucore: core-core Coulomb energy 11433 Uhub: LDA+U energy 11434 Ucs: constraint energy for spin orientation 11435 Uzs: Zeeman term for spin magnetic moment 11436 Uzo: Zeeman term for orbital magnetic moment 11437 Uef: electric energy by electric field 11438 UvdW: semi-empirical vdW energy 11439 11440 (see also PRB 72, 045121(2005) for the energy contributions) 11441 11442 11443 11444 Chemical potential (Hartree) -0.117187500000 11445 11446*********************************************************** 11447*********************************************************** 11448 SCF history at MD=165 11449*********************************************************** 11450*********************************************************** 11451 11452 SCF= 1 NormRD= 1.000000000000 Uele= -15.493456380112 11453 SCF= 2 NormRD= 0.000317550135 Uele= -15.494314915195 11454 SCF= 3 NormRD= 0.000114582502 Uele= -15.494140644394 11455 SCF= 4 NormRD= 0.000060200144 Uele= -15.494044940222 11456 SCF= 5 NormRD= 0.000053053101 Uele= -15.493874531535 11457 SCF= 6 NormRD= 0.000033416345 Uele= -15.493919176648 11458 SCF= 7 NormRD= 0.000005227235 Uele= -15.493918117938 11459 SCF= 8 NormRD= 0.000001795871 Uele= -15.493909596199 11460 SCF= 9 NormRD= 0.000000270130 Uele= -15.493910794262 11461 SCF= 10 NormRD= 0.000000040305 Uele= -15.493911059420 11462 SCF= 11 NormRD= 0.000000009420 Uele= -15.493911046189 11463 SCF= 12 NormRD= 0.000000003081 Uele= -15.493911064738 11464 SCF= 13 NormRD= 0.000000000452 Uele= -15.493911062936 11465 SCF= 14 NormRD= 0.000000000099 Uele= -15.493911063159 11466 11467******************************************************* 11468 Total energy (Hartree) at MD =165 11469******************************************************* 11470 11471 Uele. -15.493911063159 11472 11473 Ukin. 41.119224687246 11474 UH0. -142.296459838904 11475 UH1. 0.224814897249 11476 Una. -44.918013223863 11477 Unl. 6.172040708037 11478 Uxc0. -8.000610987602 11479 Uxc1. -8.000610987602 11480 Ucore. 98.499575120387 11481 Uhub. 0.000000000000 11482 Ucs. 0.000000000000 11483 Uzs. 0.000000000000 11484 Uzo. 0.000000000000 11485 Uef. 0.000000000000 11486 UvdW 0.000000000000 11487 Utot. -57.200039625050 11488 11489 Note: 11490 11491 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11492 11493 Uene: band energy 11494 Ukin: kinetic energy 11495 UH0: electric part of screened Coulomb energy 11496 UH1: difference electron-electron Coulomb energy 11497 Una: neutral atom potential energy 11498 Unl: non-local potential energy 11499 Uxc0: exchange-correlation energy for alpha spin 11500 Uxc1: exchange-correlation energy for beta spin 11501 Ucore: core-core Coulomb energy 11502 Uhub: LDA+U energy 11503 Ucs: constraint energy for spin orientation 11504 Uzs: Zeeman term for spin magnetic moment 11505 Uzo: Zeeman term for orbital magnetic moment 11506 Uef: electric energy by electric field 11507 UvdW: semi-empirical vdW energy 11508 11509 (see also PRB 72, 045121(2005) for the energy contributions) 11510 11511 11512 11513 Chemical potential (Hartree) -0.117187500000 11514 11515*********************************************************** 11516*********************************************************** 11517 SCF history at MD=166 11518*********************************************************** 11519*********************************************************** 11520 11521 SCF= 1 NormRD= 1.000000000000 Uele= -15.492850162830 11522 SCF= 2 NormRD= 0.000359017275 Uele= -15.493619113834 11523 SCF= 3 NormRD= 0.000103783466 Uele= -15.493463870837 11524 SCF= 4 NormRD= 0.000053672990 Uele= -15.493376701828 11525 SCF= 5 NormRD= 0.000060739068 Uele= -15.493210192107 11526 SCF= 6 NormRD= 0.000026103154 Uele= -15.493263634882 11527 SCF= 7 NormRD= 0.000004857907 Uele= -15.493261955222 11528 SCF= 8 NormRD= 0.000001564206 Uele= -15.493254585726 11529 SCF= 9 NormRD= 0.000000247648 Uele= -15.493255480028 11530 SCF= 10 NormRD= 0.000000035508 Uele= -15.493255707518 11531 SCF= 11 NormRD= 0.000000006131 Uele= -15.493255714393 11532 SCF= 12 NormRD= 0.000000001101 Uele= -15.493255723585 11533 SCF= 13 NormRD= 0.000000000382 Uele= -15.493255722468 11534 SCF= 14 NormRD= 0.000000000103 Uele= -15.493255722967 11535 11536******************************************************* 11537 Total energy (Hartree) at MD =166 11538******************************************************* 11539 11540 Uele. -15.493255722967 11541 11542 Ukin. 41.119014213311 11543 UH0. -142.293083329597 11544 UH1. 0.224826260049 11545 Una. -44.917626390164 11546 Unl. 6.172075271342 11547 Uxc0. -8.000568712464 11548 Uxc1. -8.000568712464 11549 Ucore. 98.495913627078 11550 Uhub. 0.000000000000 11551 Ucs. 0.000000000000 11552 Uzs. 0.000000000000 11553 Uzo. 0.000000000000 11554 Uef. 0.000000000000 11555 UvdW 0.000000000000 11556 Utot. -57.200017772909 11557 11558 Note: 11559 11560 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11561 11562 Uene: band energy 11563 Ukin: kinetic energy 11564 UH0: electric part of screened Coulomb energy 11565 UH1: difference electron-electron Coulomb energy 11566 Una: neutral atom potential energy 11567 Unl: non-local potential energy 11568 Uxc0: exchange-correlation energy for alpha spin 11569 Uxc1: exchange-correlation energy for beta spin 11570 Ucore: core-core Coulomb energy 11571 Uhub: LDA+U energy 11572 Ucs: constraint energy for spin orientation 11573 Uzs: Zeeman term for spin magnetic moment 11574 Uzo: Zeeman term for orbital magnetic moment 11575 Uef: electric energy by electric field 11576 UvdW: semi-empirical vdW energy 11577 11578 (see also PRB 72, 045121(2005) for the energy contributions) 11579 11580 11581 11582 Chemical potential (Hartree) -0.117187500000 11583 11584*********************************************************** 11585*********************************************************** 11586 SCF history at MD=167 11587*********************************************************** 11588*********************************************************** 11589 11590 SCF= 1 NormRD= 1.000000000000 Uele= -15.492902881074 11591 SCF= 2 NormRD= 0.000408297055 Uele= -15.493956061677 11592 SCF= 3 NormRD= 0.000140830187 Uele= -15.493738418957 11593 SCF= 4 NormRD= 0.000074601252 Uele= -15.493619118638 11594 SCF= 5 NormRD= 0.000070236781 Uele= -15.493408389031 11595 SCF= 6 NormRD= 0.000041522959 Uele= -15.493467209776 11596 SCF= 7 NormRD= 0.000006515753 Uele= -15.493463613966 11597 SCF= 8 NormRD= 0.000002188847 Uele= -15.493453341189 11598 SCF= 9 NormRD= 0.000000350132 Uele= -15.493454655801 11599 SCF= 10 NormRD= 0.000000051717 Uele= -15.493454986982 11600 SCF= 11 NormRD= 0.000000014389 Uele= -15.493454968345 11601 SCF= 12 NormRD= 0.000000004249 Uele= -15.493454994481 11602 SCF= 13 NormRD= 0.000000000597 Uele= -15.493454993275 11603 SCF= 14 NormRD= 0.000000000136 Uele= -15.493454993374 11604 11605******************************************************* 11606 Total energy (Hartree) at MD =167 11607******************************************************* 11608 11609 Uele. -15.493454993374 11610 11611 Ukin. 41.119287296685 11612 UH0. -142.291695652796 11613 UH1. 0.224824503117 11614 Una. -44.918085978680 11615 Unl. 6.172061792939 11616 Uxc0. -8.000608318352 11617 Uxc1. -8.000608318352 11618 Ucore. 98.494800926577 11619 Uhub. 0.000000000000 11620 Ucs. 0.000000000000 11621 Uzs. 0.000000000000 11622 Uzo. 0.000000000000 11623 Uef. 0.000000000000 11624 UvdW 0.000000000000 11625 Utot. -57.200023748861 11626 11627 Note: 11628 11629 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11630 11631 Uene: band energy 11632 Ukin: kinetic energy 11633 UH0: electric part of screened Coulomb energy 11634 UH1: difference electron-electron Coulomb energy 11635 Una: neutral atom potential energy 11636 Unl: non-local potential energy 11637 Uxc0: exchange-correlation energy for alpha spin 11638 Uxc1: exchange-correlation energy for beta spin 11639 Ucore: core-core Coulomb energy 11640 Uhub: LDA+U energy 11641 Ucs: constraint energy for spin orientation 11642 Uzs: Zeeman term for spin magnetic moment 11643 Uzo: Zeeman term for orbital magnetic moment 11644 Uef: electric energy by electric field 11645 UvdW: semi-empirical vdW energy 11646 11647 (see also PRB 72, 045121(2005) for the energy contributions) 11648 11649 11650 11651 Chemical potential (Hartree) -0.117187500000 11652 11653*********************************************************** 11654*********************************************************** 11655 SCF history at MD=168 11656*********************************************************** 11657*********************************************************** 11658 11659 SCF= 1 NormRD= 1.000000000000 Uele= -15.495435644338 11660 SCF= 2 NormRD= 0.000319427304 Uele= -15.495903257295 11661 SCF= 3 NormRD= 0.000072079444 Uele= -15.495815758464 11662 SCF= 4 NormRD= 0.000039165316 Uele= -15.495762442973 11663 SCF= 5 NormRD= 0.000049761840 Uele= -15.495645395732 11664 SCF= 6 NormRD= 0.000016240090 Uele= -15.495700128345 11665 SCF= 7 NormRD= 0.000003739314 Uele= -15.495686373109 11666 SCF= 8 NormRD= 0.000000791001 Uele= -15.495683564091 11667 SCF= 9 NormRD= 0.000000243450 Uele= -15.495684344477 11668 SCF= 10 NormRD= 0.000000034850 Uele= -15.495684412567 11669 SCF= 11 NormRD= 0.000000008765 Uele= -15.495684388461 11670 SCF= 12 NormRD= 0.000000002832 Uele= -15.495684404738 11671 SCF= 13 NormRD= 0.000000000401 Uele= -15.495684404314 11672 11673******************************************************* 11674 Total energy (Hartree) at MD =168 11675******************************************************* 11676 11677 Uele. -15.495684404314 11678 11679 Ukin. 41.119142641437 11680 UH0. -142.310163736145 11681 UH1. 0.224775237758 11682 Una. -44.918032037209 11683 Unl. 6.171955727103 11684 Uxc0. -8.000644158557 11685 Uxc1. -8.000644158557 11686 Ucore. 98.513506735636 11687 Uhub. 0.000000000000 11688 Ucs. 0.000000000000 11689 Uzs. 0.000000000000 11690 Uzo. 0.000000000000 11691 Uef. 0.000000000000 11692 UvdW 0.000000000000 11693 Utot. -57.200103748533 11694 11695 Note: 11696 11697 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11698 11699 Uene: band energy 11700 Ukin: kinetic energy 11701 UH0: electric part of screened Coulomb energy 11702 UH1: difference electron-electron Coulomb energy 11703 Una: neutral atom potential energy 11704 Unl: non-local potential energy 11705 Uxc0: exchange-correlation energy for alpha spin 11706 Uxc1: exchange-correlation energy for beta spin 11707 Ucore: core-core Coulomb energy 11708 Uhub: LDA+U energy 11709 Ucs: constraint energy for spin orientation 11710 Uzs: Zeeman term for spin magnetic moment 11711 Uzo: Zeeman term for orbital magnetic moment 11712 Uef: electric energy by electric field 11713 UvdW: semi-empirical vdW energy 11714 11715 (see also PRB 72, 045121(2005) for the energy contributions) 11716 11717 11718 11719 Chemical potential (Hartree) -0.117187500000 11720 11721*********************************************************** 11722*********************************************************** 11723 SCF history at MD=169 11724*********************************************************** 11725*********************************************************** 11726 11727 SCF= 1 NormRD= 1.000000000000 Uele= -15.495938298363 11728 SCF= 2 NormRD= 0.000136647503 Uele= -15.495971455233 11729 SCF= 3 NormRD= 0.000029710321 Uele= -15.495975321807 11730 SCF= 4 NormRD= 0.000016581034 Uele= -15.495972343190 11731 SCF= 5 NormRD= 0.000021565077 Uele= -15.495953974592 11732 SCF= 6 NormRD= 0.000005359742 Uele= -15.495959638967 11733 SCF= 7 NormRD= 0.000001046855 Uele= -15.495963516576 11734 SCF= 8 NormRD= 0.000000206024 Uele= -15.495961087551 11735 SCF= 9 NormRD= 0.000000059256 Uele= -15.495961468491 11736 SCF= 10 NormRD= 0.000000023235 Uele= -15.495961483153 11737 SCF= 11 NormRD= 0.000000006650 Uele= -15.495961467725 11738 SCF= 12 NormRD= 0.000000000820 Uele= -15.495961466507 11739 SCF= 13 NormRD= 0.000000000155 Uele= -15.495961467844 11740 SCF= 14 NormRD= 0.000000000022 Uele= -15.495961467670 11741 11742******************************************************* 11743 Total energy (Hartree) at MD =169 11744******************************************************* 11745 11746 Uele. -15.495961467670 11747 11748 Ukin. 41.119130770825 11749 UH0. -142.312055825717 11750 UH1. 0.224768861954 11751 Una. -44.918044104492 11752 Unl. 6.171942449841 11753 Uxc0. -8.000647411280 11754 Uxc1. -8.000647411280 11755 Ucore. 98.515439318383 11756 Uhub. 0.000000000000 11757 Ucs. 0.000000000000 11758 Uzs. 0.000000000000 11759 Uzo. 0.000000000000 11760 Uef. 0.000000000000 11761 UvdW 0.000000000000 11762 Utot. -57.200113351766 11763 11764 Note: 11765 11766 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11767 11768 Uene: band energy 11769 Ukin: kinetic energy 11770 UH0: electric part of screened Coulomb energy 11771 UH1: difference electron-electron Coulomb energy 11772 Una: neutral atom potential energy 11773 Unl: non-local potential energy 11774 Uxc0: exchange-correlation energy for alpha spin 11775 Uxc1: exchange-correlation energy for beta spin 11776 Ucore: core-core Coulomb energy 11777 Uhub: LDA+U energy 11778 Ucs: constraint energy for spin orientation 11779 Uzs: Zeeman term for spin magnetic moment 11780 Uzo: Zeeman term for orbital magnetic moment 11781 Uef: electric energy by electric field 11782 UvdW: semi-empirical vdW energy 11783 11784 (see also PRB 72, 045121(2005) for the energy contributions) 11785 11786 11787 11788 Chemical potential (Hartree) -0.117187500000 11789 11790*********************************************************** 11791*********************************************************** 11792 SCF history at MD=170 11793*********************************************************** 11794*********************************************************** 11795 11796 SCF= 1 NormRD= 1.000000000000 Uele= -15.493854364795 11797 SCF= 2 NormRD= 0.000176279331 Uele= -15.494152869687 11798 SCF= 3 NormRD= 0.000041114740 Uele= -15.494088213457 11799 SCF= 4 NormRD= 0.000019573894 Uele= -15.494051597517 11800 SCF= 5 NormRD= 0.000026116070 Uele= -15.493978814826 11801 SCF= 6 NormRD= 0.000006362690 Uele= -15.494006350173 11802 SCF= 7 NormRD= 0.000001374969 Uele= -15.494005178982 11803 SCF= 8 NormRD= 0.000000217549 Uele= -15.494003798076 11804 SCF= 9 NormRD= 0.000000126902 Uele= -15.494003987630 11805 SCF= 10 NormRD= 0.000000012592 Uele= -15.494004001536 11806 SCF= 11 NormRD= 0.000000002324 Uele= -15.494003998098 11807 SCF= 12 NormRD= 0.000000000585 Uele= -15.494004002120 11808 SCF= 13 NormRD= 0.000000000189 Uele= -15.494004001710 11809 11810******************************************************* 11811 Total energy (Hartree) at MD =170 11812******************************************************* 11813 11814 Uele. -15.494004001710 11815 11816 Ukin. 41.119058099955 11817 UH0. -142.297167946013 11818 UH1. 0.224810613784 11819 Una. -44.917804196924 11820 Unl. 6.172060679833 11821 Uxc0. -8.000601946331 11822 Uxc1. -8.000601946331 11823 Ucore. 98.500202235610 11824 Uhub. 0.000000000000 11825 Ucs. 0.000000000000 11826 Uzs. 0.000000000000 11827 Uzo. 0.000000000000 11828 Uef. 0.000000000000 11829 UvdW 0.000000000000 11830 Utot. -57.200044406417 11831 11832 Note: 11833 11834 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11835 11836 Uene: band energy 11837 Ukin: kinetic energy 11838 UH0: electric part of screened Coulomb energy 11839 UH1: difference electron-electron Coulomb energy 11840 Una: neutral atom potential energy 11841 Unl: non-local potential energy 11842 Uxc0: exchange-correlation energy for alpha spin 11843 Uxc1: exchange-correlation energy for beta spin 11844 Ucore: core-core Coulomb energy 11845 Uhub: LDA+U energy 11846 Ucs: constraint energy for spin orientation 11847 Uzs: Zeeman term for spin magnetic moment 11848 Uzo: Zeeman term for orbital magnetic moment 11849 Uef: electric energy by electric field 11850 UvdW: semi-empirical vdW energy 11851 11852 (see also PRB 72, 045121(2005) for the energy contributions) 11853 11854 11855 11856 Chemical potential (Hartree) -0.117187500000 11857 11858*********************************************************** 11859*********************************************************** 11860 SCF history at MD=171 11861*********************************************************** 11862*********************************************************** 11863 11864 SCF= 1 NormRD= 1.000000000000 Uele= -15.493050579041 11865 SCF= 2 NormRD= 0.000240075749 Uele= -15.493399615263 11866 SCF= 3 NormRD= 0.000051672689 Uele= -15.493326065795 11867 SCF= 4 NormRD= 0.000023796098 Uele= -15.493284288531 11868 SCF= 5 NormRD= 0.000031385111 Uele= -15.493198705190 11869 SCF= 6 NormRD= 0.000008195534 Uele= -15.493232749875 11870 SCF= 7 NormRD= 0.000001912399 Uele= -15.493232445640 11871 SCF= 8 NormRD= 0.000000547059 Uele= -15.493229780164 11872 SCF= 9 NormRD= 0.000000130051 Uele= -15.493229932003 11873 SCF= 10 NormRD= 0.000000016278 Uele= -15.493230017640 11874 SCF= 11 NormRD= 0.000000002123 Uele= -15.493230028629 11875 SCF= 12 NormRD= 0.000000000581 Uele= -15.493230028957 11876 11877******************************************************* 11878 Total energy (Hartree) at MD =171 11879******************************************************* 11880 11881 Uele. -15.493230028957 11882 11883 Ukin. 41.118887890998 11884 UH0. -142.291357298714 11885 UH1. 0.224823935538 11886 Una. -44.917525613258 11887 Unl. 6.172125474094 11888 Uxc0. -8.000568812239 11889 Uxc1. -8.000568812239 11890 Ucore. 98.494165804886 11891 Uhub. 0.000000000000 11892 Ucs. 0.000000000000 11893 Uzs. 0.000000000000 11894 Uzo. 0.000000000000 11895 Uef. 0.000000000000 11896 UvdW 0.000000000000 11897 Utot. -57.200017430934 11898 11899 Note: 11900 11901 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11902 11903 Uene: band energy 11904 Ukin: kinetic energy 11905 UH0: electric part of screened Coulomb energy 11906 UH1: difference electron-electron Coulomb energy 11907 Una: neutral atom potential energy 11908 Unl: non-local potential energy 11909 Uxc0: exchange-correlation energy for alpha spin 11910 Uxc1: exchange-correlation energy for beta spin 11911 Ucore: core-core Coulomb energy 11912 Uhub: LDA+U energy 11913 Ucs: constraint energy for spin orientation 11914 Uzs: Zeeman term for spin magnetic moment 11915 Uzo: Zeeman term for orbital magnetic moment 11916 Uef: electric energy by electric field 11917 UvdW: semi-empirical vdW energy 11918 11919 (see also PRB 72, 045121(2005) for the energy contributions) 11920 11921 11922 11923 Chemical potential (Hartree) -0.117187500000 11924 11925*********************************************************** 11926*********************************************************** 11927 SCF history at MD=172 11928*********************************************************** 11929*********************************************************** 11930 11931 SCF= 1 NormRD= 1.000000000000 Uele= -15.492629158063 11932 SCF= 2 NormRD= 0.000834026771 Uele= -15.493972987539 11933 SCF= 3 NormRD= 0.000197632863 Uele= -15.493690830131 11934 SCF= 4 NormRD= 0.000096357993 Uele= -15.493532551078 11935 SCF= 5 NormRD= 0.000121192426 Uele= -15.493220817139 11936 SCF= 6 NormRD= 0.000039296480 Uele= -15.493340086309 11937 SCF= 7 NormRD= 0.000007651522 Uele= -15.493333752392 11938 SCF= 8 NormRD= 0.000002382929 Uele= -15.493323516980 11939 SCF= 9 NormRD= 0.000000499659 Uele= -15.493324102334 11940 SCF= 10 NormRD= 0.000000073916 Uele= -15.493324443428 11941 SCF= 11 NormRD= 0.000000024977 Uele= -15.493324526280 11942 SCF= 12 NormRD= 0.000000004182 Uele= -15.493324507601 11943 SCF= 13 NormRD= 0.000000000576 Uele= -15.493324514937 11944 SCF= 14 NormRD= 0.000000000171 Uele= -15.493324514720 11945 11946******************************************************* 11947 Total energy (Hartree) at MD =172 11948******************************************************* 11949 11950 Uele. -15.493324514720 11951 11952 Ukin. 41.119025603878 11953 UH0. -142.291391748244 11954 UH1. 0.224824099382 11955 Una. -44.917671092114 11956 Unl. 6.172069942367 11957 Uxc0. -8.000579956895 11958 Uxc1. -8.000579956895 11959 Ucore. 98.494279471491 11960 Uhub. 0.000000000000 11961 Ucs. 0.000000000000 11962 Uzs. 0.000000000000 11963 Uzo. 0.000000000000 11964 Uef. 0.000000000000 11965 UvdW 0.000000000000 11966 Utot. -57.200023637029 11967 11968 Note: 11969 11970 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11971 11972 Uene: band energy 11973 Ukin: kinetic energy 11974 UH0: electric part of screened Coulomb energy 11975 UH1: difference electron-electron Coulomb energy 11976 Una: neutral atom potential energy 11977 Unl: non-local potential energy 11978 Uxc0: exchange-correlation energy for alpha spin 11979 Uxc1: exchange-correlation energy for beta spin 11980 Ucore: core-core Coulomb energy 11981 Uhub: LDA+U energy 11982 Ucs: constraint energy for spin orientation 11983 Uzs: Zeeman term for spin magnetic moment 11984 Uzo: Zeeman term for orbital magnetic moment 11985 Uef: electric energy by electric field 11986 UvdW: semi-empirical vdW energy 11987 11988 (see also PRB 72, 045121(2005) for the energy contributions) 11989 11990 11991 11992 Chemical potential (Hartree) -0.117187500000 11993 11994*********************************************************** 11995*********************************************************** 11996 SCF history at MD=173 11997*********************************************************** 11998*********************************************************** 11999 12000 SCF= 1 NormRD= 1.000000000000 Uele= -15.495428160905 12001 SCF= 2 NormRD= 0.000281861312 Uele= -15.495935234943 12002 SCF= 3 NormRD= 0.000074656014 Uele= -15.495825234165 12003 SCF= 4 NormRD= 0.000036955782 Uele= -15.495765178178 12004 SCF= 5 NormRD= 0.000044189764 Uele= -15.495655417124 12005 SCF= 6 NormRD= 0.000015665104 Uele= -15.495693482081 12006 SCF= 7 NormRD= 0.000002849543 Uele= -15.495691628934 12007 SCF= 8 NormRD= 0.000000876186 Uele= -15.495688118319 12008 SCF= 9 NormRD= 0.000000196801 Uele= -15.495688221697 12009 SCF= 10 NormRD= 0.000000033613 Uele= -15.495688327804 12010 SCF= 11 NormRD= 0.000000014220 Uele= -15.495688388915 12011 SCF= 12 NormRD= 0.000000001307 Uele= -15.495688372365 12012 SCF= 13 NormRD= 0.000000000175 Uele= -15.495688374323 12013 SCF= 14 NormRD= 0.000000000049 Uele= -15.495688374314 12014 12015******************************************************* 12016 Total energy (Hartree) at MD =173 12017******************************************************* 12018 12019 Uele. -15.495688374314 12020 12021 Ukin. 41.119150174403 12022 UH0. -142.309934097153 12023 UH1. 0.224775476402 12024 Una. -44.918033969095 12025 Unl. 6.171946224006 12026 Uxc0. -8.000643997610 12027 Uxc1. -8.000643997610 12028 Ucore. 98.513279495919 12029 Uhub. 0.000000000000 12030 Ucs. 0.000000000000 12031 Uzs. 0.000000000000 12032 Uzo. 0.000000000000 12033 Uef. 0.000000000000 12034 UvdW 0.000000000000 12035 Utot. -57.200104690738 12036 12037 Note: 12038 12039 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12040 12041 Uene: band energy 12042 Ukin: kinetic energy 12043 UH0: electric part of screened Coulomb energy 12044 UH1: difference electron-electron Coulomb energy 12045 Una: neutral atom potential energy 12046 Unl: non-local potential energy 12047 Uxc0: exchange-correlation energy for alpha spin 12048 Uxc1: exchange-correlation energy for beta spin 12049 Ucore: core-core Coulomb energy 12050 Uhub: LDA+U energy 12051 Ucs: constraint energy for spin orientation 12052 Uzs: Zeeman term for spin magnetic moment 12053 Uzo: Zeeman term for orbital magnetic moment 12054 Uef: electric energy by electric field 12055 UvdW: semi-empirical vdW energy 12056 12057 (see also PRB 72, 045121(2005) for the energy contributions) 12058 12059 12060 12061 Chemical potential (Hartree) -0.117187500000 12062 12063*********************************************************** 12064*********************************************************** 12065 SCF history at MD=174 12066*********************************************************** 12067*********************************************************** 12068 12069 SCF= 1 NormRD= 1.000000000000 Uele= -15.496168521291 12070 SCF= 2 NormRD= 0.000125003989 Uele= -15.496341749212 12071 SCF= 3 NormRD= 0.000030485714 Uele= -15.496304611162 12072 SCF= 4 NormRD= 0.000015528911 Uele= -15.496283756826 12073 SCF= 5 NormRD= 0.000019768053 Uele= -15.496244865203 12074 SCF= 6 NormRD= 0.000006371352 Uele= -15.496261375275 12075 SCF= 7 NormRD= 0.000001185228 Uele= -15.496258157645 12076 SCF= 8 NormRD= 0.000000317311 Uele= -15.496257415004 12077 SCF= 9 NormRD= 0.000000104902 Uele= -15.496257461504 12078 SCF= 10 NormRD= 0.000000020532 Uele= -15.496257497402 12079 SCF= 11 NormRD= 0.000000005541 Uele= -15.496257527690 12080 SCF= 12 NormRD= 0.000000001038 Uele= -15.496257517536 12081 SCF= 13 NormRD= 0.000000000097 Uele= -15.496257519361 12082 SCF= 14 NormRD= 0.000000000026 Uele= -15.496257519370 12083 12084******************************************************* 12085 Total energy (Hartree) at MD =174 12086******************************************************* 12087 12088 Uele. -15.496257519370 12089 12090 Ukin. 41.118997927891 12091 UH0. -142.314820966755 12092 UH1. 0.224760550171 12093 Una. -44.917926234508 12094 Unl. 6.171970174213 12095 Uxc0. -8.000644753738 12096 Uxc1. -8.000644753738 12097 Ucore. 98.518186402871 12098 Uhub. 0.000000000000 12099 Ucs. 0.000000000000 12100 Uzs. 0.000000000000 12101 Uzo. 0.000000000000 12102 Uef. 0.000000000000 12103 UvdW 0.000000000000 12104 Utot. -57.200121653592 12105 12106 Note: 12107 12108 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12109 12110 Uene: band energy 12111 Ukin: kinetic energy 12112 UH0: electric part of screened Coulomb energy 12113 UH1: difference electron-electron Coulomb energy 12114 Una: neutral atom potential energy 12115 Unl: non-local potential energy 12116 Uxc0: exchange-correlation energy for alpha spin 12117 Uxc1: exchange-correlation energy for beta spin 12118 Ucore: core-core Coulomb energy 12119 Uhub: LDA+U energy 12120 Ucs: constraint energy for spin orientation 12121 Uzs: Zeeman term for spin magnetic moment 12122 Uzo: Zeeman term for orbital magnetic moment 12123 Uef: electric energy by electric field 12124 UvdW: semi-empirical vdW energy 12125 12126 (see also PRB 72, 045121(2005) for the energy contributions) 12127 12128 12129 12130 Chemical potential (Hartree) -0.117187500000 12131 12132*********************************************************** 12133*********************************************************** 12134 SCF history at MD=175 12135*********************************************************** 12136*********************************************************** 12137 12138 SCF= 1 NormRD= 1.000000000000 Uele= -15.496963754827 12139 SCF= 2 NormRD= 0.000173131646 Uele= -15.497211115032 12140 SCF= 3 NormRD= 0.000050814284 Uele= -15.497155525068 12141 SCF= 4 NormRD= 0.000027321708 Uele= -15.497126181281 12142 SCF= 5 NormRD= 0.000030703927 Uele= -15.497081551762 12143 SCF= 6 NormRD= 0.000014199367 Uele= -15.497098880795 12144 SCF= 7 NormRD= 0.000001935302 Uele= -15.497092175166 12145 SCF= 8 NormRD= 0.000000694238 Uele= -15.497091403320 12146 SCF= 9 NormRD= 0.000000154511 Uele= -15.497091571965 12147 SCF= 10 NormRD= 0.000000041647 Uele= -15.497091604334 12148 SCF= 11 NormRD= 0.000000009102 Uele= -15.497091663043 12149 SCF= 12 NormRD= 0.000000002008 Uele= -15.497091641313 12150 SCF= 13 NormRD= 0.000000000166 Uele= -15.497091645650 12151 SCF= 14 NormRD= 0.000000000058 Uele= -15.497091645675 12152 12153******************************************************* 12154 Total energy (Hartree) at MD =175 12155******************************************************* 12156 12157 Uele. -15.497091645675 12158 12159 Ukin. 41.118910522494 12160 UH0. -142.321486437934 12161 UH1. 0.224738984272 12162 Una. -44.917884705364 12163 Unl. 6.171949795427 12164 Uxc0. -8.000654354983 12165 Uxc1. -8.000654354983 12166 Ucore. 98.524930862824 12167 Uhub. 0.000000000000 12168 Ucs. 0.000000000000 12169 Uzs. 0.000000000000 12170 Uzo. 0.000000000000 12171 Uef. 0.000000000000 12172 UvdW 0.000000000000 12173 Utot. -57.200149688247 12174 12175 Note: 12176 12177 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12178 12179 Uene: band energy 12180 Ukin: kinetic energy 12181 UH0: electric part of screened Coulomb energy 12182 UH1: difference electron-electron Coulomb energy 12183 Una: neutral atom potential energy 12184 Unl: non-local potential energy 12185 Uxc0: exchange-correlation energy for alpha spin 12186 Uxc1: exchange-correlation energy for beta spin 12187 Ucore: core-core Coulomb energy 12188 Uhub: LDA+U energy 12189 Ucs: constraint energy for spin orientation 12190 Uzs: Zeeman term for spin magnetic moment 12191 Uzo: Zeeman term for orbital magnetic moment 12192 Uef: electric energy by electric field 12193 UvdW: semi-empirical vdW energy 12194 12195 (see also PRB 72, 045121(2005) for the energy contributions) 12196 12197 12198 12199 Chemical potential (Hartree) -0.117187500000 12200 12201*********************************************************** 12202*********************************************************** 12203 SCF history at MD=176 12204*********************************************************** 12205*********************************************************** 12206 12207 SCF= 1 NormRD= 1.000000000000 Uele= -15.493003060832 12208 SCF= 2 NormRD= 0.000639972901 Uele= -15.494055707026 12209 SCF= 3 NormRD= 0.000177774545 Uele= -15.493831356532 12210 SCF= 4 NormRD= 0.000089866215 Uele= -15.493710574849 12211 SCF= 5 NormRD= 0.000102407119 Uele= -15.493500657225 12212 SCF= 6 NormRD= 0.000043538690 Uele= -15.493573251642 12213 SCF= 7 NormRD= 0.000006428530 Uele= -15.493564294622 12214 SCF= 8 NormRD= 0.000002581589 Uele= -15.493556454211 12215 SCF= 9 NormRD= 0.000000387558 Uele= -15.493557096543 12216 SCF= 10 NormRD= 0.000000079658 Uele= -15.493557510289 12217 SCF= 11 NormRD= 0.000000030526 Uele= -15.493557634956 12218 SCF= 12 NormRD= 0.000000003568 Uele= -15.493557586599 12219 SCF= 13 NormRD= 0.000000000401 Uele= -15.493557592552 12220 SCF= 14 NormRD= 0.000000000069 Uele= -15.493557593083 12221 12222******************************************************* 12223 Total energy (Hartree) at MD =176 12224******************************************************* 12225 12226 Uele. -15.493557593083 12227 12228 Ukin. 41.118520972590 12229 UH0. -142.294683671014 12230 UH1. 0.224806857299 12231 Una. -44.917082739701 12232 Unl. 6.172160468098 12233 Uxc0. -8.000539854295 12234 Uxc1. -8.000539854295 12235 Ucore. 98.497329532595 12236 Uhub. 0.000000000000 12237 Ucs. 0.000000000000 12238 Uzs. 0.000000000000 12239 Uzo. 0.000000000000 12240 Uef. 0.000000000000 12241 UvdW 0.000000000000 12242 Utot. -57.200028288724 12243 12244 Note: 12245 12246 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12247 12248 Uene: band energy 12249 Ukin: kinetic energy 12250 UH0: electric part of screened Coulomb energy 12251 UH1: difference electron-electron Coulomb energy 12252 Una: neutral atom potential energy 12253 Unl: non-local potential energy 12254 Uxc0: exchange-correlation energy for alpha spin 12255 Uxc1: exchange-correlation energy for beta spin 12256 Ucore: core-core Coulomb energy 12257 Uhub: LDA+U energy 12258 Ucs: constraint energy for spin orientation 12259 Uzs: Zeeman term for spin magnetic moment 12260 Uzo: Zeeman term for orbital magnetic moment 12261 Uef: electric energy by electric field 12262 UvdW: semi-empirical vdW energy 12263 12264 (see also PRB 72, 045121(2005) for the energy contributions) 12265 12266 12267 12268 Chemical potential (Hartree) -0.117187500000 12269 12270*********************************************************** 12271*********************************************************** 12272 SCF history at MD=177 12273*********************************************************** 12274*********************************************************** 12275 12276 SCF= 1 NormRD= 1.000000000000 Uele= -15.491247149370 12277 SCF= 2 NormRD= 0.001138005899 Uele= -15.493176167166 12278 SCF= 3 NormRD= 0.000297317492 Uele= -15.492783622376 12279 SCF= 4 NormRD= 0.000148497631 Uele= -15.492564444833 12280 SCF= 5 NormRD= 0.000177478837 Uele= -15.492145357956 12281 SCF= 6 NormRD= 0.000067811696 Uele= -15.492292623148 12282 SCF= 7 NormRD= 0.000012292908 Uele= -15.492287417858 12283 SCF= 8 NormRD= 0.000004326177 Uele= -15.492269259515 12284 SCF= 9 NormRD= 0.000000633745 Uele= -15.492270593369 12285 SCF= 10 NormRD= 0.000000118807 Uele= -15.492271175138 12286 SCF= 11 NormRD= 0.000000049269 Uele= -15.492271360542 12287 SCF= 12 NormRD= 0.000000005774 Uele= -15.492271301425 12288 SCF= 13 NormRD= 0.000000000647 Uele= -15.492271309818 12289 SCF= 14 NormRD= 0.000000000127 Uele= -15.492271310594 12290 12291******************************************************* 12292 Total energy (Hartree) at MD =177 12293******************************************************* 12294 12295 Uele. -15.492271310594 12296 12297 Ukin. 41.118443458275 12298 UH0. -142.283279360540 12299 UH1. 0.224830808314 12300 Una. -44.916717210550 12301 Unl. 6.172112426318 12302 Uxc0. -8.000488599914 12303 Uxc1. -8.000488599914 12304 Ucore. 98.485593750709 12305 Uhub. 0.000000000000 12306 Ucs. 0.000000000000 12307 Uzs. 0.000000000000 12308 Uzo. 0.000000000000 12309 Uef. 0.000000000000 12310 UvdW 0.000000000000 12311 Utot. -57.199993327302 12312 12313 Note: 12314 12315 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12316 12317 Uene: band energy 12318 Ukin: kinetic energy 12319 UH0: electric part of screened Coulomb energy 12320 UH1: difference electron-electron Coulomb energy 12321 Una: neutral atom potential energy 12322 Unl: non-local potential energy 12323 Uxc0: exchange-correlation energy for alpha spin 12324 Uxc1: exchange-correlation energy for beta spin 12325 Ucore: core-core Coulomb energy 12326 Uhub: LDA+U energy 12327 Ucs: constraint energy for spin orientation 12328 Uzs: Zeeman term for spin magnetic moment 12329 Uzo: Zeeman term for orbital magnetic moment 12330 Uef: electric energy by electric field 12331 UvdW: semi-empirical vdW energy 12332 12333 (see also PRB 72, 045121(2005) for the energy contributions) 12334 12335 12336 12337 Chemical potential (Hartree) -0.117187500000 12338 12339*********************************************************** 12340*********************************************************** 12341 SCF history at MD=178 12342*********************************************************** 12343*********************************************************** 12344 12345 SCF= 1 NormRD= 1.000000000000 Uele= -15.495096085216 12346 SCF= 2 NormRD= 0.000223096336 Uele= -15.494544455042 12347 SCF= 3 NormRD= 0.000082798389 Uele= -15.494649854129 12348 SCF= 4 NormRD= 0.000043334099 Uele= -15.494709006121 12349 SCF= 5 NormRD= 0.000036759378 Uele= -15.494818953221 12350 SCF= 6 NormRD= 0.000023639457 Uele= -15.494790598903 12351 SCF= 7 NormRD= 0.000003779003 Uele= -15.494790102950 12352 SCF= 8 NormRD= 0.000001086767 Uele= -15.494796050299 12353 SCF= 9 NormRD= 0.000000171037 Uele= -15.494795398715 12354 SCF= 10 NormRD= 0.000000039545 Uele= -15.494795357015 12355 SCF= 11 NormRD= 0.000000013485 Uele= -15.494795297567 12356 SCF= 12 NormRD= 0.000000002041 Uele= -15.494795314588 12357 SCF= 13 NormRD= 0.000000000219 Uele= -15.494795310934 12358 SCF= 14 NormRD= 0.000000000041 Uele= -15.494795310877 12359 12360******************************************************* 12361 Total energy (Hartree) at MD =178 12362******************************************************* 12363 12364 Uele. -15.494795310877 12365 12366 Ukin. 41.119042180703 12367 UH0. -142.302957343296 12368 UH1. 0.224793221000 12369 Una. -44.917919509965 12370 Unl. 6.172059237879 12371 Uxc0. -8.000617317473 12372 Uxc1. -8.000617317473 12373 Ucore. 98.506147815652 12374 Uhub. 0.000000000000 12375 Ucs. 0.000000000000 12376 Uzs. 0.000000000000 12377 Uzo. 0.000000000000 12378 Uef. 0.000000000000 12379 UvdW 0.000000000000 12380 Utot. -57.200069032972 12381 12382 Note: 12383 12384 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12385 12386 Uene: band energy 12387 Ukin: kinetic energy 12388 UH0: electric part of screened Coulomb energy 12389 UH1: difference electron-electron Coulomb energy 12390 Una: neutral atom potential energy 12391 Unl: non-local potential energy 12392 Uxc0: exchange-correlation energy for alpha spin 12393 Uxc1: exchange-correlation energy for beta spin 12394 Ucore: core-core Coulomb energy 12395 Uhub: LDA+U energy 12396 Ucs: constraint energy for spin orientation 12397 Uzs: Zeeman term for spin magnetic moment 12398 Uzo: Zeeman term for orbital magnetic moment 12399 Uef: electric energy by electric field 12400 UvdW: semi-empirical vdW energy 12401 12402 (see also PRB 72, 045121(2005) for the energy contributions) 12403 12404 12405 12406 Chemical potential (Hartree) -0.117187500000 12407 12408*********************************************************** 12409*********************************************************** 12410 SCF history at MD=179 12411*********************************************************** 12412*********************************************************** 12413 12414 SCF= 1 NormRD= 1.000000000000 Uele= -15.494123307492 12415 SCF= 2 NormRD= 0.000069175904 Uele= -15.493984321317 12416 SCF= 3 NormRD= 0.000031707630 Uele= -15.494005958033 12417 SCF= 4 NormRD= 0.000016759075 Uele= -15.494018545804 12418 SCF= 5 NormRD= 0.000008371349 Uele= -15.494046327954 12419 SCF= 6 NormRD= 0.000002638782 Uele= -15.494039709632 12420 SCF= 7 NormRD= 0.000002052138 Uele= -15.494040332792 12421 SCF= 8 NormRD= 0.000000217413 Uele= -15.494040970995 12422 SCF= 9 NormRD= 0.000000044953 Uele= -15.494040875783 12423 SCF= 10 NormRD= 0.000000015494 Uele= -15.494040870367 12424 SCF= 11 NormRD= 0.000000004021 Uele= -15.494040858811 12425 SCF= 12 NormRD= 0.000000001004 Uele= -15.494040867796 12426 SCF= 13 NormRD= 0.000000000104 Uele= -15.494040865439 12427 SCF= 14 NormRD= 0.000000000017 Uele= -15.494040865555 12428 12429******************************************************* 12430 Total energy (Hartree) at MD =179 12431******************************************************* 12432 12433 Uele. -15.494040865555 12434 12435 Ukin. 41.118939588464 12436 UH0. -142.296948689976 12437 UH1. 0.224807384224 12438 Una. -44.917721395220 12439 Unl. 6.172101405783 12440 Uxc0. -8.000588762203 12441 Uxc1. -8.000588762203 12442 Ucore. 98.499955345580 12443 Uhub. 0.000000000000 12444 Ucs. 0.000000000000 12445 Uzs. 0.000000000000 12446 Uzo. 0.000000000000 12447 Uef. 0.000000000000 12448 UvdW 0.000000000000 12449 Utot. -57.200043885552 12450 12451 Note: 12452 12453 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12454 12455 Uene: band energy 12456 Ukin: kinetic energy 12457 UH0: electric part of screened Coulomb energy 12458 UH1: difference electron-electron Coulomb energy 12459 Una: neutral atom potential energy 12460 Unl: non-local potential energy 12461 Uxc0: exchange-correlation energy for alpha spin 12462 Uxc1: exchange-correlation energy for beta spin 12463 Ucore: core-core Coulomb energy 12464 Uhub: LDA+U energy 12465 Ucs: constraint energy for spin orientation 12466 Uzs: Zeeman term for spin magnetic moment 12467 Uzo: Zeeman term for orbital magnetic moment 12468 Uef: electric energy by electric field 12469 UvdW: semi-empirical vdW energy 12470 12471 (see also PRB 72, 045121(2005) for the energy contributions) 12472 12473 12474 12475 Chemical potential (Hartree) -0.117187500000 12476 12477*********************************************************** 12478*********************************************************** 12479 SCF history at MD=180 12480*********************************************************** 12481*********************************************************** 12482 12483 SCF= 1 NormRD= 1.000000000000 Uele= -15.487139266392 12484 SCF= 2 NormRD= 0.001443789853 Uele= -15.489830091716 12485 SCF= 3 NormRD= 0.000394402876 Uele= -15.489292860688 12486 SCF= 4 NormRD= 0.000204194081 Uele= -15.488990035096 12487 SCF= 5 NormRD= 0.000235037646 Uele= -15.488407607121 12488 SCF= 6 NormRD= 0.000103821620 Uele= -15.488614171560 12489 SCF= 7 NormRD= 0.000017501093 Uele= -15.488600737930 12490 SCF= 8 NormRD= 0.000005819120 Uele= -15.488571662925 12491 SCF= 9 NormRD= 0.000000920147 Uele= -15.488574121235 12492 SCF= 10 NormRD= 0.000000140582 Uele= -15.488574990583 12493 SCF= 11 NormRD= 0.000000040375 Uele= -15.488575172700 12494 SCF= 12 NormRD= 0.000000007769 Uele= -15.488575133074 12495 SCF= 13 NormRD= 0.000000000879 Uele= -15.488575143303 12496 SCF= 14 NormRD= 0.000000000193 Uele= -15.488575143802 12497 12498******************************************************* 12499 Total energy (Hartree) at MD =180 12500******************************************************* 12501 12502 Uele. -15.488575143802 12503 12504 Ukin. 41.116817411804 12505 UH0. -142.254308568387 12506 UH1. 0.224877563621 12507 Una. -44.914287129724 12508 Unl. 6.172461311597 12509 Uxc0. -8.000227820104 12510 Uxc1. -8.000227820104 12511 Ucore. 98.455019694754 12512 Uhub. 0.000000000000 12513 Ucs. 0.000000000000 12514 Uzs. 0.000000000000 12515 Uzo. 0.000000000000 12516 Uef. 0.000000000000 12517 UvdW 0.000000000000 12518 Utot. -57.199875356542 12519 12520 Note: 12521 12522 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12523 12524 Uene: band energy 12525 Ukin: kinetic energy 12526 UH0: electric part of screened Coulomb energy 12527 UH1: difference electron-electron Coulomb energy 12528 Una: neutral atom potential energy 12529 Unl: non-local potential energy 12530 Uxc0: exchange-correlation energy for alpha spin 12531 Uxc1: exchange-correlation energy for beta spin 12532 Ucore: core-core Coulomb energy 12533 Uhub: LDA+U energy 12534 Ucs: constraint energy for spin orientation 12535 Uzs: Zeeman term for spin magnetic moment 12536 Uzo: Zeeman term for orbital magnetic moment 12537 Uef: electric energy by electric field 12538 UvdW: semi-empirical vdW energy 12539 12540 (see also PRB 72, 045121(2005) for the energy contributions) 12541 12542 12543 12544 Chemical potential (Hartree) -0.117187500000 12545 12546*********************************************************** 12547*********************************************************** 12548 SCF history at MD=181 12549*********************************************************** 12550*********************************************************** 12551 12552 SCF= 1 NormRD= 1.000000000000 Uele= -15.488385218029 12553 SCF= 2 NormRD= 0.001256803161 Uele= -15.490808470164 12554 SCF= 3 NormRD= 0.000352494862 Uele= -15.490330232169 12555 SCF= 4 NormRD= 0.000183864584 Uele= -15.490058732715 12556 SCF= 5 NormRD= 0.000211248032 Uele= -15.489532851226 12557 SCF= 6 NormRD= 0.000092314909 Uele= -15.489712230621 12558 SCF= 7 NormRD= 0.000016258582 Uele= -15.489701163735 12559 SCF= 8 NormRD= 0.000005141540 Uele= -15.489676583058 12560 SCF= 9 NormRD= 0.000000851744 Uele= -15.489679087844 12561 SCF= 10 NormRD= 0.000000142086 Uele= -15.489679574644 12562 SCF= 11 NormRD= 0.000000056432 Uele= -15.489679765474 12563 SCF= 12 NormRD= 0.000000008640 Uele= -15.489679714843 12564 SCF= 13 NormRD= 0.000000001018 Uele= -15.489679729344 12565 SCF= 14 NormRD= 0.000000000288 Uele= -15.489679729157 12566 12567******************************************************* 12568 Total energy (Hartree) at MD =181 12569******************************************************* 12570 12571 Uele. -15.489679729157 12572 12573 Ukin. 41.117290643697 12574 UH0. -142.263108720560 12575 UH1. 0.224862731379 12576 Una. -44.914954982218 12577 Unl. 6.172336851860 12578 Uxc0. -8.000304038671 12579 Uxc1. -8.000304038671 12580 Ucore. 98.464269069636 12581 Uhub. 0.000000000000 12582 Ucs. 0.000000000000 12583 Uzs. 0.000000000000 12584 Uzo. 0.000000000000 12585 Uef. 0.000000000000 12586 UvdW 0.000000000000 12587 Utot. -57.199912483548 12588 12589 Note: 12590 12591 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12592 12593 Uene: band energy 12594 Ukin: kinetic energy 12595 UH0: electric part of screened Coulomb energy 12596 UH1: difference electron-electron Coulomb energy 12597 Una: neutral atom potential energy 12598 Unl: non-local potential energy 12599 Uxc0: exchange-correlation energy for alpha spin 12600 Uxc1: exchange-correlation energy for beta spin 12601 Ucore: core-core Coulomb energy 12602 Uhub: LDA+U energy 12603 Ucs: constraint energy for spin orientation 12604 Uzs: Zeeman term for spin magnetic moment 12605 Uzo: Zeeman term for orbital magnetic moment 12606 Uef: electric energy by electric field 12607 UvdW: semi-empirical vdW energy 12608 12609 (see also PRB 72, 045121(2005) for the energy contributions) 12610 12611 12612 12613 Chemical potential (Hartree) -0.117187500000 12614 12615*********************************************************** 12616*********************************************************** 12617 SCF history at MD=182 12618*********************************************************** 12619*********************************************************** 12620 12621 SCF= 1 NormRD= 1.000000000000 Uele= -15.494660281382 12622 SCF= 2 NormRD= 0.002184630313 Uele= -15.498466331844 12623 SCF= 3 NormRD= 0.000570071503 Uele= -15.497690441352 12624 SCF= 4 NormRD= 0.000290708654 Uele= -15.497255554824 12625 SCF= 5 NormRD= 0.000345400628 Uele= -15.496415156776 12626 SCF= 6 NormRD= 0.000139022410 Uele= -15.496724119381 12627 SCF= 7 NormRD= 0.000025435744 Uele= -15.496703181067 12628 SCF= 8 NormRD= 0.000008181414 Uele= -15.496665445192 12629 SCF= 9 NormRD= 0.000001177211 Uele= -15.496668560529 12630 SCF= 10 NormRD= 0.000000241419 Uele= -15.496669796207 12631 SCF= 11 NormRD= 0.000000082374 Uele= -15.496670062479 12632 SCF= 12 NormRD= 0.000000016271 Uele= -15.496669974653 12633 SCF= 13 NormRD= 0.000000001504 Uele= -15.496669998257 12634 SCF= 14 NormRD= 0.000000000360 Uele= -15.496669999798 12635 SCF= 15 NormRD= 0.000000000066 Uele= -15.496670000094 12636 12637******************************************************* 12638 Total energy (Hartree) at MD =182 12639******************************************************* 12640 12641 Uele. -15.496670000094 12642 12643 Ukin. 41.118377446239 12644 UH0. -142.319050090908 12645 UH1. 0.224721110160 12646 Una. -44.916732624491 12647 Unl. 6.171799661328 12648 Uxc0. -8.000576045178 12649 Uxc1. -8.000576045178 12650 Ucore. 98.521884454157 12651 Uhub. 0.000000000000 12652 Ucs. 0.000000000000 12653 Uzs. 0.000000000000 12654 Uzo. 0.000000000000 12655 Uef. 0.000000000000 12656 UvdW 0.000000000000 12657 Utot. -57.200152133871 12658 12659 Note: 12660 12661 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12662 12663 Uene: band energy 12664 Ukin: kinetic energy 12665 UH0: electric part of screened Coulomb energy 12666 UH1: difference electron-electron Coulomb energy 12667 Una: neutral atom potential energy 12668 Unl: non-local potential energy 12669 Uxc0: exchange-correlation energy for alpha spin 12670 Uxc1: exchange-correlation energy for beta spin 12671 Ucore: core-core Coulomb energy 12672 Uhub: LDA+U energy 12673 Ucs: constraint energy for spin orientation 12674 Uzs: Zeeman term for spin magnetic moment 12675 Uzo: Zeeman term for orbital magnetic moment 12676 Uef: electric energy by electric field 12677 UvdW: semi-empirical vdW energy 12678 12679 (see also PRB 72, 045121(2005) for the energy contributions) 12680 12681 12682 12683 Chemical potential (Hartree) -0.117187500000 12684 12685*********************************************************** 12686*********************************************************** 12687 SCF history at MD=183 12688*********************************************************** 12689*********************************************************** 12690 12691 SCF= 1 NormRD= 1.000000000000 Uele= -15.495334705889 12692 SCF= 2 NormRD= 0.003711909697 Uele= -15.501655347784 12693 SCF= 3 NormRD= 0.000961924155 Uele= -15.500380854429 12694 SCF= 4 NormRD= 0.000495554394 Uele= -15.499663380940 12695 SCF= 5 NormRD= 0.000589622486 Uele= -15.498263113148 12696 SCF= 6 NormRD= 0.000242126010 Uele= -15.498791397702 12697 SCF= 7 NormRD= 0.000043350748 Uele= -15.498744751956 12698 SCF= 8 NormRD= 0.000013969872 Uele= -15.498679819780 12699 SCF= 9 NormRD= 0.000002028478 Uele= -15.498686187969 12700 SCF= 10 NormRD= 0.000000421254 Uele= -15.498688475154 12701 SCF= 11 NormRD= 0.000000133001 Uele= -15.498688820047 12702 SCF= 12 NormRD= 0.000000030604 Uele= -15.498688688756 12703 SCF= 13 NormRD= 0.000000002739 Uele= -15.498688735738 12704 SCF= 14 NormRD= 0.000000000622 Uele= -15.498688738433 12705 SCF= 15 NormRD= 0.000000000117 Uele= -15.498688738959 12706 12707******************************************************* 12708 Total energy (Hartree) at MD =183 12709******************************************************* 12710 12711 Uele. -15.498688738959 12712 12713 Ukin. 41.117074810987 12714 UH0. -142.336271912791 12715 UH1. 0.224626222383 12716 Una. -44.914611609243 12717 Unl. 6.171545082456 12718 Uxc0. -8.000463633876 12719 Uxc1. -8.000463633876 12720 Ucore. 98.538317137123 12721 Uhub. 0.000000000000 12722 Ucs. 0.000000000000 12723 Uzs. 0.000000000000 12724 Uzo. 0.000000000000 12725 Uef. 0.000000000000 12726 UvdW 0.000000000000 12727 Utot. -57.200247536838 12728 12729 Note: 12730 12731 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12732 12733 Uene: band energy 12734 Ukin: kinetic energy 12735 UH0: electric part of screened Coulomb energy 12736 UH1: difference electron-electron Coulomb energy 12737 Una: neutral atom potential energy 12738 Unl: non-local potential energy 12739 Uxc0: exchange-correlation energy for alpha spin 12740 Uxc1: exchange-correlation energy for beta spin 12741 Ucore: core-core Coulomb energy 12742 Uhub: LDA+U energy 12743 Ucs: constraint energy for spin orientation 12744 Uzs: Zeeman term for spin magnetic moment 12745 Uzo: Zeeman term for orbital magnetic moment 12746 Uef: electric energy by electric field 12747 UvdW: semi-empirical vdW energy 12748 12749 (see also PRB 72, 045121(2005) for the energy contributions) 12750 12751 12752 12753 Chemical potential (Hartree) -0.117187500000 12754 12755*********************************************************** 12756*********************************************************** 12757 SCF history at MD=184 12758*********************************************************** 12759*********************************************************** 12760 12761 SCF= 1 NormRD= 1.000000000000 Uele= -15.495531513054 12762 SCF= 2 NormRD= 0.000339631461 Uele= -15.496045548130 12763 SCF= 3 NormRD= 0.000087162208 Uele= -15.495932976306 12764 SCF= 4 NormRD= 0.000045342856 Uele= -15.495871869213 12765 SCF= 5 NormRD= 0.000053119200 Uele= -15.495763216492 12766 SCF= 6 NormRD= 0.000023035532 Uele= -15.495808566504 12767 SCF= 7 NormRD= 0.000002721295 Uele= -15.495798665242 12768 SCF= 8 NormRD= 0.000001188456 Uele= -15.495794909223 12769 SCF= 9 NormRD= 0.000000223599 Uele= -15.495795323491 12770 SCF= 10 NormRD= 0.000000042171 Uele= -15.495795622854 12771 SCF= 11 NormRD= 0.000000012098 Uele= -15.495795653814 12772 SCF= 12 NormRD= 0.000000002565 Uele= -15.495795640271 12773 SCF= 13 NormRD= 0.000000000232 Uele= -15.495795644503 12774 SCF= 14 NormRD= 0.000000000084 Uele= -15.495795644425 12775 12776******************************************************* 12777 Total energy (Hartree) at MD =184 12778******************************************************* 12779 12780 Uele. -15.495795644425 12781 12782 Ukin. 41.118786857655 12783 UH0. -142.311369956487 12784 UH1. 0.224759916830 12785 Una. -44.917483064577 12786 Unl. 6.171945091895 12787 Uxc0. -8.000607895216 12788 Uxc1. -8.000607895216 12789 Ucore. 98.514465021466 12790 Uhub. 0.000000000000 12791 Ucs. 0.000000000000 12792 Uzs. 0.000000000000 12793 Uzo. 0.000000000000 12794 Uef. 0.000000000000 12795 UvdW 0.000000000000 12796 Utot. -57.200111923651 12797 12798 Note: 12799 12800 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12801 12802 Uene: band energy 12803 Ukin: kinetic energy 12804 UH0: electric part of screened Coulomb energy 12805 UH1: difference electron-electron Coulomb energy 12806 Una: neutral atom potential energy 12807 Unl: non-local potential energy 12808 Uxc0: exchange-correlation energy for alpha spin 12809 Uxc1: exchange-correlation energy for beta spin 12810 Ucore: core-core Coulomb energy 12811 Uhub: LDA+U energy 12812 Ucs: constraint energy for spin orientation 12813 Uzs: Zeeman term for spin magnetic moment 12814 Uzo: Zeeman term for orbital magnetic moment 12815 Uef: electric energy by electric field 12816 UvdW: semi-empirical vdW energy 12817 12818 (see also PRB 72, 045121(2005) for the energy contributions) 12819 12820 12821 12822 Chemical potential (Hartree) -0.117187500000 12823 12824*********************************************************** 12825*********************************************************** 12826 SCF history at MD=185 12827*********************************************************** 12828*********************************************************** 12829 12830 SCF= 1 NormRD= 1.000000000000 Uele= -15.495588407804 12831 SCF= 2 NormRD= 0.000244389675 Uele= -15.495061375978 12832 SCF= 3 NormRD= 0.000085278543 Uele= -15.495181454949 12833 SCF= 4 NormRD= 0.000048352695 Uele= -15.495244307220 12834 SCF= 5 NormRD= 0.000046981539 Uele= -15.495334118996 12835 SCF= 6 NormRD= 0.000029091998 Uele= -15.495304923565 12836 SCF= 7 NormRD= 0.000003081546 Uele= -15.495318436508 12837 SCF= 8 NormRD= 0.000001070922 Uele= -15.495322170191 12838 SCF= 9 NormRD= 0.000000241095 Uele= -15.495321437823 12839 SCF= 10 NormRD= 0.000000048933 Uele= -15.495321037953 12840 SCF= 11 NormRD= 0.000000009049 Uele= -15.495321102725 12841 SCF= 12 NormRD= 0.000000003631 Uele= -15.495321090793 12842 SCF= 13 NormRD= 0.000000000444 Uele= -15.495321091132 12843 12844******************************************************* 12845 Total energy (Hartree) at MD =185 12846******************************************************* 12847 12848 Uele. -15.495321091132 12849 12850 Ukin. 41.119077631760 12851 UH0. -142.306411590887 12852 UH1. 0.224786191359 12853 Una. -44.918073056136 12854 Unl. 6.172055305805 12855 Uxc0. -8.000633845515 12856 Uxc1. -8.000633845515 12857 Ucore. 98.509744675350 12858 Uhub. 0.000000000000 12859 Ucs. 0.000000000000 12860 Uzs. 0.000000000000 12861 Uzo. 0.000000000000 12862 Uef. 0.000000000000 12863 UvdW 0.000000000000 12864 Utot. -57.200088533778 12865 12866 Note: 12867 12868 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12869 12870 Uene: band energy 12871 Ukin: kinetic energy 12872 UH0: electric part of screened Coulomb energy 12873 UH1: difference electron-electron Coulomb energy 12874 Una: neutral atom potential energy 12875 Unl: non-local potential energy 12876 Uxc0: exchange-correlation energy for alpha spin 12877 Uxc1: exchange-correlation energy for beta spin 12878 Ucore: core-core Coulomb energy 12879 Uhub: LDA+U energy 12880 Ucs: constraint energy for spin orientation 12881 Uzs: Zeeman term for spin magnetic moment 12882 Uzo: Zeeman term for orbital magnetic moment 12883 Uef: electric energy by electric field 12884 UvdW: semi-empirical vdW energy 12885 12886 (see also PRB 72, 045121(2005) for the energy contributions) 12887 12888 12889 12890 Chemical potential (Hartree) -0.117187500000 12891 12892*********************************************************** 12893*********************************************************** 12894 SCF history at MD=186 12895*********************************************************** 12896*********************************************************** 12897 12898 SCF= 1 NormRD= 1.000000000000 Uele= -15.494390999210 12899 SCF= 2 NormRD= 0.000378393923 Uele= -15.495150839019 12900 SCF= 3 NormRD= 0.000116855616 Uele= -15.495003278121 12901 SCF= 4 NormRD= 0.000061976202 Uele= -15.494919632097 12902 SCF= 5 NormRD= 0.000067396573 Uele= -15.494761097988 12903 SCF= 6 NormRD= 0.000031922163 Uele= -15.494809937710 12904 SCF= 7 NormRD= 0.000005443702 Uele= -15.494806520465 12905 SCF= 8 NormRD= 0.000001687464 Uele= -15.494799243913 12906 SCF= 9 NormRD= 0.000000282149 Uele= -15.494800242713 12907 SCF= 10 NormRD= 0.000000064321 Uele= -15.494800334336 12908 SCF= 11 NormRD= 0.000000021126 Uele= -15.494800409274 12909 SCF= 12 NormRD= 0.000000004006 Uele= -15.494800384320 12910 SCF= 13 NormRD= 0.000000000410 Uele= -15.494800392415 12911 SCF= 14 NormRD= 0.000000000109 Uele= -15.494800392163 12912 12913******************************************************* 12914 Total energy (Hartree) at MD =186 12915******************************************************* 12916 12917 Uele. -15.494800392163 12918 12919 Ukin. 41.118763962451 12920 UH0. -142.303900644181 12921 UH1. 0.224783088000 12922 Una. -44.917423534894 12923 Unl. 6.172028399263 12924 Uxc0. -8.000585960366 12925 Uxc1. -8.000585960366 12926 Ucore. 98.506845359224 12927 Uhub. 0.000000000000 12928 Ucs. 0.000000000000 12929 Uzs. 0.000000000000 12930 Uzo. 0.000000000000 12931 Uef. 0.000000000000 12932 UvdW 0.000000000000 12933 Utot. -57.200075290869 12934 12935 Note: 12936 12937 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12938 12939 Uene: band energy 12940 Ukin: kinetic energy 12941 UH0: electric part of screened Coulomb energy 12942 UH1: difference electron-electron Coulomb energy 12943 Una: neutral atom potential energy 12944 Unl: non-local potential energy 12945 Uxc0: exchange-correlation energy for alpha spin 12946 Uxc1: exchange-correlation energy for beta spin 12947 Ucore: core-core Coulomb energy 12948 Uhub: LDA+U energy 12949 Ucs: constraint energy for spin orientation 12950 Uzs: Zeeman term for spin magnetic moment 12951 Uzo: Zeeman term for orbital magnetic moment 12952 Uef: electric energy by electric field 12953 UvdW: semi-empirical vdW energy 12954 12955 (see also PRB 72, 045121(2005) for the energy contributions) 12956 12957 12958 12959 Chemical potential (Hartree) -0.117187500000 12960 12961*********************************************************** 12962*********************************************************** 12963 SCF history at MD=187 12964*********************************************************** 12965*********************************************************** 12966 12967 SCF= 1 NormRD= 1.000000000000 Uele= -15.497325556803 12968 SCF= 2 NormRD= 0.000317488807 Uele= -15.497955332806 12969 SCF= 3 NormRD= 0.000112532715 Uele= -15.497842079287 12970 SCF= 4 NormRD= 0.000061364395 Uele= -15.497776697551 12971 SCF= 5 NormRD= 0.000058676121 Uele= -15.497651134892 12972 SCF= 6 NormRD= 0.000034604953 Uele= -15.497685772971 12973 SCF= 7 NormRD= 0.000004900630 Uele= -15.497683005660 12974 SCF= 8 NormRD= 0.000001447895 Uele= -15.497676372329 12975 SCF= 9 NormRD= 0.000000290823 Uele= -15.497677497595 12976 SCF= 10 NormRD= 0.000000072607 Uele= -15.497677486340 12977 SCF= 11 NormRD= 0.000000018758 Uele= -15.497677572454 12978 SCF= 12 NormRD= 0.000000004330 Uele= -15.497677543067 12979 SCF= 13 NormRD= 0.000000000398 Uele= -15.497677552728 12980 SCF= 14 NormRD= 0.000000000090 Uele= -15.497677552431 12981 12982******************************************************* 12983 Total energy (Hartree) at MD =187 12984******************************************************* 12985 12986 Uele. -15.497677552431 12987 12988 Ukin. 41.118764964602 12989 UH0. -142.324350731656 12990 UH1. 0.224719301081 12991 Una. -44.917605822663 12992 Unl. 6.171829592655 12993 Uxc0. -8.000642855248 12994 Uxc1. -8.000642855248 12995 Ucore. 98.527746594873 12996 Uhub. 0.000000000000 12997 Ucs. 0.000000000000 12998 Uzs. 0.000000000000 12999 Uzo. 0.000000000000 13000 Uef. 0.000000000000 13001 UvdW 0.000000000000 13002 Utot. -57.200181811603 13003 13004 Note: 13005 13006 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13007 13008 Uene: band energy 13009 Ukin: kinetic energy 13010 UH0: electric part of screened Coulomb energy 13011 UH1: difference electron-electron Coulomb energy 13012 Una: neutral atom potential energy 13013 Unl: non-local potential energy 13014 Uxc0: exchange-correlation energy for alpha spin 13015 Uxc1: exchange-correlation energy for beta spin 13016 Ucore: core-core Coulomb energy 13017 Uhub: LDA+U energy 13018 Ucs: constraint energy for spin orientation 13019 Uzs: Zeeman term for spin magnetic moment 13020 Uzo: Zeeman term for orbital magnetic moment 13021 Uef: electric energy by electric field 13022 UvdW: semi-empirical vdW energy 13023 13024 (see also PRB 72, 045121(2005) for the energy contributions) 13025 13026 13027 13028 Chemical potential (Hartree) -0.117187500000 13029 13030*********************************************************** 13031*********************************************************** 13032 SCF history at MD=188 13033*********************************************************** 13034*********************************************************** 13035 13036 SCF= 1 NormRD= 1.000000000000 Uele= -15.497926722739 13037 SCF= 2 NormRD= 0.000127063023 Uele= -15.498007504035 13038 SCF= 3 NormRD= 0.000043664895 Uele= -15.498001467234 13039 SCF= 4 NormRD= 0.000027574806 Uele= -15.497994541076 13040 SCF= 5 NormRD= 0.000036430532 Uele= -15.497972488793 13041 SCF= 6 NormRD= 0.000010754071 Uele= -15.497979859165 13042 SCF= 7 NormRD= 0.000002351520 Uele= -15.497979958676 13043 SCF= 8 NormRD= 0.000000435365 Uele= -15.497979006356 13044 SCF= 9 NormRD= 0.000000097598 Uele= -15.497978798758 13045 SCF= 10 NormRD= 0.000000026208 Uele= -15.497978987972 13046 SCF= 11 NormRD= 0.000000010356 Uele= -15.497978923715 13047 SCF= 12 NormRD= 0.000000001974 Uele= -15.497978931755 13048 SCF= 13 NormRD= 0.000000000307 Uele= -15.497978934937 13049 SCF= 14 NormRD= 0.000000000040 Uele= -15.497978934451 13050 13051******************************************************* 13052 Total energy (Hartree) at MD =188 13053******************************************************* 13054 13055 Uele. -15.497978934451 13056 13057 Ukin. 41.119014399151 13058 UH0. -142.325428704057 13059 UH1. 0.224722489151 13060 Una. -44.918078391158 13061 Unl. 6.171839824962 13062 Uxc0. -8.000676625913 13063 Uxc1. -8.000676625913 13064 Ucore. 98.529094041224 13065 Uhub. 0.000000000000 13066 Ucs. 0.000000000000 13067 Uzs. 0.000000000000 13068 Uzo. 0.000000000000 13069 Uef. 0.000000000000 13070 UvdW 0.000000000000 13071 Utot. -57.200189592552 13072 13073 Note: 13074 13075 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13076 13077 Uene: band energy 13078 Ukin: kinetic energy 13079 UH0: electric part of screened Coulomb energy 13080 UH1: difference electron-electron Coulomb energy 13081 Una: neutral atom potential energy 13082 Unl: non-local potential energy 13083 Uxc0: exchange-correlation energy for alpha spin 13084 Uxc1: exchange-correlation energy for beta spin 13085 Ucore: core-core Coulomb energy 13086 Uhub: LDA+U energy 13087 Ucs: constraint energy for spin orientation 13088 Uzs: Zeeman term for spin magnetic moment 13089 Uzo: Zeeman term for orbital magnetic moment 13090 Uef: electric energy by electric field 13091 UvdW: semi-empirical vdW energy 13092 13093 (see also PRB 72, 045121(2005) for the energy contributions) 13094 13095 13096 13097 Chemical potential (Hartree) -0.117187500000 13098 13099*********************************************************** 13100*********************************************************** 13101 SCF history at MD=189 13102*********************************************************** 13103*********************************************************** 13104 13105 SCF= 1 NormRD= 1.000000000000 Uele= -15.498107318995 13106 SCF= 2 NormRD= 0.000061291697 Uele= -15.498080074749 13107 SCF= 3 NormRD= 0.000030279878 Uele= -15.498094809503 13108 SCF= 4 NormRD= 0.000019344845 Uele= -15.498099919564 13109 SCF= 5 NormRD= 0.000017411199 Uele= -15.498091767685 13110 SCF= 6 NormRD= 0.000008461477 Uele= -15.498098880544 13111 SCF= 7 NormRD= 0.000001271546 Uele= -15.498101881466 13112 SCF= 8 NormRD= 0.000000358267 Uele= -15.498101169461 13113 SCF= 9 NormRD= 0.000000086179 Uele= -15.498100969213 13114 SCF= 10 NormRD= 0.000000020629 Uele= -15.498101096816 13115 SCF= 11 NormRD= 0.000000004307 Uele= -15.498101081540 13116 SCF= 12 NormRD= 0.000000001019 Uele= -15.498101076998 13117 SCF= 13 NormRD= 0.000000000173 Uele= -15.498101079393 13118 SCF= 14 NormRD= 0.000000000026 Uele= -15.498101079055 13119 13120******************************************************* 13121 Total energy (Hartree) at MD =189 13122******************************************************* 13123 13124 Uele. -15.498101079055 13125 13126 Ukin. 41.119040893138 13127 UH0. -142.326300251972 13128 UH1. 0.224718072361 13129 Una. -44.918085643784 13130 Unl. 6.171812129523 13131 Uxc0. -8.000679893851 13132 Uxc1. -8.000679893851 13133 Ucore. 98.529980168683 13134 Uhub. 0.000000000000 13135 Ucs. 0.000000000000 13136 Uzs. 0.000000000000 13137 Uzo. 0.000000000000 13138 Uef. 0.000000000000 13139 UvdW 0.000000000000 13140 Utot. -57.200194419753 13141 13142 Note: 13143 13144 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13145 13146 Uene: band energy 13147 Ukin: kinetic energy 13148 UH0: electric part of screened Coulomb energy 13149 UH1: difference electron-electron Coulomb energy 13150 Una: neutral atom potential energy 13151 Unl: non-local potential energy 13152 Uxc0: exchange-correlation energy for alpha spin 13153 Uxc1: exchange-correlation energy for beta spin 13154 Ucore: core-core Coulomb energy 13155 Uhub: LDA+U energy 13156 Ucs: constraint energy for spin orientation 13157 Uzs: Zeeman term for spin magnetic moment 13158 Uzo: Zeeman term for orbital magnetic moment 13159 Uef: electric energy by electric field 13160 UvdW: semi-empirical vdW energy 13161 13162 (see also PRB 72, 045121(2005) for the energy contributions) 13163 13164 13165 13166 Chemical potential (Hartree) -0.117187500000 13167 13168*********************************************************** 13169*********************************************************** 13170 SCF history at MD=190 13171*********************************************************** 13172*********************************************************** 13173 13174 SCF= 1 NormRD= 1.000000000000 Uele= -15.496811481528 13175 SCF= 2 NormRD= 0.000208304644 Uele= -15.496766742738 13176 SCF= 3 NormRD= 0.000047846825 Uele= -15.496777334131 13177 SCF= 4 NormRD= 0.000027624189 Uele= -15.496780964350 13178 SCF= 5 NormRD= 0.000037139343 Uele= -15.496792027427 13179 SCF= 6 NormRD= 0.000007800941 Uele= -15.496791209928 13180 SCF= 7 NormRD= 0.000002198401 Uele= -15.496787159226 13181 SCF= 8 NormRD= 0.000000552987 Uele= -15.496788584463 13182 SCF= 9 NormRD= 0.000000116508 Uele= -15.496788753824 13183 SCF= 10 NormRD= 0.000000048681 Uele= -15.496788641203 13184 SCF= 11 NormRD= 0.000000007033 Uele= -15.496788703058 13185 SCF= 12 NormRD= 0.000000001017 Uele= -15.496788695053 13186 SCF= 13 NormRD= 0.000000000137 Uele= -15.496788696358 13187 SCF= 14 NormRD= 0.000000000032 Uele= -15.496788696182 13188 13189******************************************************* 13190 Total energy (Hartree) at MD =190 13191******************************************************* 13192 13193 Uele. -15.496788696182 13194 13195 Ukin. 41.118726358598 13196 UH0. -142.317773325575 13197 UH1. 0.224752528783 13198 Una. -44.917806776860 13199 Unl. 6.172049354577 13200 Uxc0. -8.000634264947 13201 Uxc1. -8.000634264947 13202 Ucore. 98.521178163652 13203 Uhub. 0.000000000000 13204 Ucs. 0.000000000000 13205 Uzs. 0.000000000000 13206 Uzo. 0.000000000000 13207 Uef. 0.000000000000 13208 UvdW 0.000000000000 13209 Utot. -57.200142226719 13210 13211 Note: 13212 13213 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13214 13215 Uene: band energy 13216 Ukin: kinetic energy 13217 UH0: electric part of screened Coulomb energy 13218 UH1: difference electron-electron Coulomb energy 13219 Una: neutral atom potential energy 13220 Unl: non-local potential energy 13221 Uxc0: exchange-correlation energy for alpha spin 13222 Uxc1: exchange-correlation energy for beta spin 13223 Ucore: core-core Coulomb energy 13224 Uhub: LDA+U energy 13225 Ucs: constraint energy for spin orientation 13226 Uzs: Zeeman term for spin magnetic moment 13227 Uzo: Zeeman term for orbital magnetic moment 13228 Uef: electric energy by electric field 13229 UvdW: semi-empirical vdW energy 13230 13231 (see also PRB 72, 045121(2005) for the energy contributions) 13232 13233 13234 13235 Chemical potential (Hartree) -0.117187500000 13236 13237*********************************************************** 13238*********************************************************** 13239 SCF history at MD=191 13240*********************************************************** 13241*********************************************************** 13242 13243 SCF= 1 NormRD= 1.000000000000 Uele= -15.497997553855 13244 SCF= 2 NormRD= 0.003091480668 Uele= -15.498422211591 13245 SCF= 3 NormRD= 0.002111076192 Uele= -15.498368474003 13246 SCF= 4 NormRD= 0.001479962101 Uele= -15.498283960676 13247 SCF= 5 NormRD= 0.000562421529 Uele= -15.497936427357 13248 SCF= 6 NormRD= 0.000257859924 Uele= -15.498194453758 13249 SCF= 7 NormRD= 0.000110158138 Uele= -15.498150530124 13250 SCF= 8 NormRD= 0.000012871579 Uele= -15.498090225924 13251 SCF= 9 NormRD= 0.000005827872 Uele= -15.498104086649 13252 SCF= 10 NormRD= 0.000001329127 Uele= -15.498106910154 13253 SCF= 11 NormRD= 0.000000269517 Uele= -15.498104156163 13254 SCF= 12 NormRD= 0.000000067712 Uele= -15.498104710881 13255 SCF= 13 NormRD= 0.000000013687 Uele= -15.498104715842 13256 SCF= 14 NormRD= 0.000000001999 Uele= -15.498104697444 13257 SCF= 15 NormRD= 0.000000000222 Uele= -15.498104698853 13258 SCF= 16 NormRD= 0.000000000058 Uele= -15.498104698852 13259 13260******************************************************* 13261 Total energy (Hartree) at MD =191 13262******************************************************* 13263 13264 Uele. -15.498104698852 13265 13266 Ukin. 41.119161596802 13267 UH0. -142.325442379060 13268 UH1. 0.224728797830 13269 Una. -44.918397744901 13270 Unl. 6.171869394012 13271 Uxc0. -8.000696668005 13272 Uxc1. -8.000696668005 13273 Ucore. 98.529281754612 13274 Uhub. 0.000000000000 13275 Ucs. 0.000000000000 13276 Uzs. 0.000000000000 13277 Uzo. 0.000000000000 13278 Uef. 0.000000000000 13279 UvdW 0.000000000000 13280 Utot. -57.200191916715 13281 13282 Note: 13283 13284 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13285 13286 Uene: band energy 13287 Ukin: kinetic energy 13288 UH0: electric part of screened Coulomb energy 13289 UH1: difference electron-electron Coulomb energy 13290 Una: neutral atom potential energy 13291 Unl: non-local potential energy 13292 Uxc0: exchange-correlation energy for alpha spin 13293 Uxc1: exchange-correlation energy for beta spin 13294 Ucore: core-core Coulomb energy 13295 Uhub: LDA+U energy 13296 Ucs: constraint energy for spin orientation 13297 Uzs: Zeeman term for spin magnetic moment 13298 Uzo: Zeeman term for orbital magnetic moment 13299 Uef: electric energy by electric field 13300 UvdW: semi-empirical vdW energy 13301 13302 (see also PRB 72, 045121(2005) for the energy contributions) 13303 13304 13305 13306 Chemical potential (Hartree) -0.117187500000 13307 13308*********************************************************** 13309*********************************************************** 13310 SCF history at MD=192 13311*********************************************************** 13312*********************************************************** 13313 13314 SCF= 1 NormRD= 1.000000000000 Uele= -15.498403754578 13315 SCF= 2 NormRD= 0.000073195078 Uele= -15.498426349281 13316 SCF= 3 NormRD= 0.000034957822 Uele= -15.498429803182 13317 SCF= 4 NormRD= 0.000022188040 Uele= -15.498429483021 13318 SCF= 5 NormRD= 0.000021136006 Uele= -15.498419085543 13319 SCF= 6 NormRD= 0.000009505142 Uele= -15.498423317630 13320 SCF= 7 NormRD= 0.000001869488 Uele= -15.498424577300 13321 SCF= 8 NormRD= 0.000000400480 Uele= -15.498424452862 13322 SCF= 9 NormRD= 0.000000085680 Uele= -15.498424064806 13323 SCF= 10 NormRD= 0.000000033489 Uele= -15.498424223133 13324 SCF= 11 NormRD= 0.000000006571 Uele= -15.498424183909 13325 SCF= 12 NormRD= 0.000000001078 Uele= -15.498424182816 13326 SCF= 13 NormRD= 0.000000000241 Uele= -15.498424185533 13327 SCF= 14 NormRD= 0.000000000030 Uele= -15.498424184997 13328 13329******************************************************* 13330 Total energy (Hartree) at MD =192 13331******************************************************* 13332 13333 Uele. -15.498424184997 13334 13335 Ukin. 41.119225534258 13336 UH0. -142.327536886012 13337 UH1. 0.224717211849 13338 Una. -44.918392119970 13339 Unl. 6.171784203668 13340 Uxc0. -8.000704350988 13341 Uxc1. -8.000704350988 13342 Ucore. 98.531404296829 13343 Uhub. 0.000000000000 13344 Ucs. 0.000000000000 13345 Uzs. 0.000000000000 13346 Uzo. 0.000000000000 13347 Uef. 0.000000000000 13348 UvdW 0.000000000000 13349 Utot. -57.200206461355 13350 13351 Note: 13352 13353 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13354 13355 Uene: band energy 13356 Ukin: kinetic energy 13357 UH0: electric part of screened Coulomb energy 13358 UH1: difference electron-electron Coulomb energy 13359 Una: neutral atom potential energy 13360 Unl: non-local potential energy 13361 Uxc0: exchange-correlation energy for alpha spin 13362 Uxc1: exchange-correlation energy for beta spin 13363 Ucore: core-core Coulomb energy 13364 Uhub: LDA+U energy 13365 Ucs: constraint energy for spin orientation 13366 Uzs: Zeeman term for spin magnetic moment 13367 Uzo: Zeeman term for orbital magnetic moment 13368 Uef: electric energy by electric field 13369 UvdW: semi-empirical vdW energy 13370 13371 (see also PRB 72, 045121(2005) for the energy contributions) 13372 13373 13374 13375 Chemical potential (Hartree) -0.117187500000 13376 13377*********************************************************** 13378*********************************************************** 13379 SCF history at MD=193 13380*********************************************************** 13381*********************************************************** 13382 13383 SCF= 1 NormRD= 1.000000000000 Uele= -15.498862181091 13384 SCF= 2 NormRD= 0.000070293855 Uele= -15.498947252671 13385 SCF= 3 NormRD= 0.000029709723 Uele= -15.498930351858 13386 SCF= 4 NormRD= 0.000019973358 Uele= -15.498920962107 13387 SCF= 5 NormRD= 0.000024268061 Uele= -15.498911996205 13388 SCF= 6 NormRD= 0.000009116237 Uele= -15.498913583068 13389 SCF= 7 NormRD= 0.000000769436 Uele= -15.498908379794 13390 SCF= 8 NormRD= 0.000000418411 Uele= -15.498908113351 13391 SCF= 9 NormRD= 0.000000056026 Uele= -15.498908369270 13392 SCF= 10 NormRD= 0.000000015376 Uele= -15.498908334117 13393 SCF= 11 NormRD= 0.000000004101 Uele= -15.498908354185 13394 SCF= 12 NormRD= 0.000000000475 Uele= -15.498908351598 13395 SCF= 13 NormRD= 0.000000000074 Uele= -15.498908351750 13396 13397******************************************************* 13398 Total energy (Hartree) at MD =193 13399******************************************************* 13400 13401 Uele. -15.498908351750 13402 13403 Ukin. 41.119310057680 13404 UH0. -142.330229505438 13405 UH1. 0.224703487663 13406 Una. -44.918421980260 13407 Unl. 6.171675611057 13408 Uxc0. -8.000715990204 13409 Uxc1. -8.000715990204 13410 Ucore. 98.534165214906 13411 Uhub. 0.000000000000 13412 Ucs. 0.000000000000 13413 Uzs. 0.000000000000 13414 Uzo. 0.000000000000 13415 Uef. 0.000000000000 13416 UvdW 0.000000000000 13417 Utot. -57.200229094800 13418 13419 Note: 13420 13421 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13422 13423 Uene: band energy 13424 Ukin: kinetic energy 13425 UH0: electric part of screened Coulomb energy 13426 UH1: difference electron-electron Coulomb energy 13427 Una: neutral atom potential energy 13428 Unl: non-local potential energy 13429 Uxc0: exchange-correlation energy for alpha spin 13430 Uxc1: exchange-correlation energy for beta spin 13431 Ucore: core-core Coulomb energy 13432 Uhub: LDA+U energy 13433 Ucs: constraint energy for spin orientation 13434 Uzs: Zeeman term for spin magnetic moment 13435 Uzo: Zeeman term for orbital magnetic moment 13436 Uef: electric energy by electric field 13437 UvdW: semi-empirical vdW energy 13438 13439 (see also PRB 72, 045121(2005) for the energy contributions) 13440 13441 13442 13443 Chemical potential (Hartree) -0.117187500000 13444 13445*********************************************************** 13446*********************************************************** 13447 SCF history at MD=194 13448*********************************************************** 13449*********************************************************** 13450 13451 SCF= 1 NormRD= 1.000000000000 Uele= -15.496807088224 13452 SCF= 2 NormRD= 0.000164096508 Uele= -15.497350890675 13453 SCF= 3 NormRD= 0.000081024760 Uele= -15.497246823776 13454 SCF= 4 NormRD= 0.000046664148 Uele= -15.497188303298 13455 SCF= 5 NormRD= 0.000028019334 Uele= -15.497089960614 13456 SCF= 6 NormRD= 0.000016263102 Uele= -15.497106211015 13457 SCF= 7 NormRD= 0.000005369521 Uele= -15.497101736950 13458 SCF= 8 NormRD= 0.000000957101 Uele= -15.497099062141 13459 SCF= 9 NormRD= 0.000000271465 Uele= -15.497099892022 13460 SCF= 10 NormRD= 0.000000051516 Uele= -15.497099801692 13461 SCF= 11 NormRD= 0.000000013700 Uele= -15.497099847245 13462 SCF= 12 NormRD= 0.000000003531 Uele= -15.497099826469 13463 SCF= 13 NormRD= 0.000000000375 Uele= -15.497099834772 13464 SCF= 14 NormRD= 0.000000000061 Uele= -15.497099834361 13465 13466******************************************************* 13467 Total energy (Hartree) at MD =194 13468******************************************************* 13469 13470 Uele. -15.497099834361 13471 13472 Ukin. 41.118596462046 13473 UH0. -142.320593985245 13474 UH1. 0.224740165751 13475 Una. -44.917518808646 13476 Unl. 6.171978904759 13477 Uxc0. -8.000623361685 13478 Uxc1. -8.000623361685 13479 Ucore. 98.523884942916 13480 Uhub. 0.000000000000 13481 Ucs. 0.000000000000 13482 Uzs. 0.000000000000 13483 Uzo. 0.000000000000 13484 Uef. 0.000000000000 13485 UvdW 0.000000000000 13486 Utot. -57.200159041789 13487 13488 Note: 13489 13490 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13491 13492 Uene: band energy 13493 Ukin: kinetic energy 13494 UH0: electric part of screened Coulomb energy 13495 UH1: difference electron-electron Coulomb energy 13496 Una: neutral atom potential energy 13497 Unl: non-local potential energy 13498 Uxc0: exchange-correlation energy for alpha spin 13499 Uxc1: exchange-correlation energy for beta spin 13500 Ucore: core-core Coulomb energy 13501 Uhub: LDA+U energy 13502 Ucs: constraint energy for spin orientation 13503 Uzs: Zeeman term for spin magnetic moment 13504 Uzo: Zeeman term for orbital magnetic moment 13505 Uef: electric energy by electric field 13506 UvdW: semi-empirical vdW energy 13507 13508 (see also PRB 72, 045121(2005) for the energy contributions) 13509 13510 13511 13512 Chemical potential (Hartree) -0.117187500000 13513 13514*********************************************************** 13515*********************************************************** 13516 SCF history at MD=195 13517*********************************************************** 13518*********************************************************** 13519 13520 SCF= 1 NormRD= 1.000000000000 Uele= -15.492583653366 13521 SCF= 2 NormRD= 0.000940145467 Uele= -15.494676811023 13522 SCF= 3 NormRD= 0.000294315896 Uele= -15.494234125965 13523 SCF= 4 NormRD= 0.000151059829 Uele= -15.493993826560 13524 SCF= 5 NormRD= 0.000155713907 Uele= -15.493570053974 13525 SCF= 6 NormRD= 0.000076874193 Uele= -15.493694898795 13526 SCF= 7 NormRD= 0.000013357455 Uele= -15.493690317262 13527 SCF= 8 NormRD= 0.000004305260 Uele= -15.493673779001 13528 SCF= 9 NormRD= 0.000000711962 Uele= -15.493675006818 13529 SCF= 10 NormRD= 0.000000146472 Uele= -15.493675406218 13530 SCF= 11 NormRD= 0.000000061401 Uele= -15.493675659534 13531 SCF= 12 NormRD= 0.000000006695 Uele= -15.493675585997 13532 SCF= 13 NormRD= 0.000000000763 Uele= -15.493675597307 13533 SCF= 14 NormRD= 0.000000000254 Uele= -15.493675597424 13534 13535******************************************************* 13536 Total energy (Hartree) at MD =195 13537******************************************************* 13538 13539 Uele. -15.493675597424 13540 13541 Ukin. 41.116655073024 13542 UH0. -142.301296981345 13543 UH1. 0.224794472732 13544 Una. -44.915043184185 13545 Unl. 6.172606351462 13546 Uxc0. -8.000379182330 13547 Uxc1. -8.000379182330 13548 Ucore. 98.503007715643 13549 Uhub. 0.000000000000 13550 Ucs. 0.000000000000 13551 Uzs. 0.000000000000 13552 Uzo. 0.000000000000 13553 Uef. 0.000000000000 13554 UvdW 0.000000000000 13555 Utot. -57.200034917330 13556 13557 Note: 13558 13559 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13560 13561 Uene: band energy 13562 Ukin: kinetic energy 13563 UH0: electric part of screened Coulomb energy 13564 UH1: difference electron-electron Coulomb energy 13565 Una: neutral atom potential energy 13566 Unl: non-local potential energy 13567 Uxc0: exchange-correlation energy for alpha spin 13568 Uxc1: exchange-correlation energy for beta spin 13569 Ucore: core-core Coulomb energy 13570 Uhub: LDA+U energy 13571 Ucs: constraint energy for spin orientation 13572 Uzs: Zeeman term for spin magnetic moment 13573 Uzo: Zeeman term for orbital magnetic moment 13574 Uef: electric energy by electric field 13575 UvdW: semi-empirical vdW energy 13576 13577 (see also PRB 72, 045121(2005) for the energy contributions) 13578 13579 13580 13581 Chemical potential (Hartree) -0.117187500000 13582 13583*********************************************************** 13584*********************************************************** 13585 SCF history at MD=196 13586*********************************************************** 13587*********************************************************** 13588 13589 SCF= 1 NormRD= 1.000000000000 Uele= -15.497623903398 13590 SCF= 2 NormRD= 0.000883028797 Uele= -15.495436570445 13591 SCF= 3 NormRD= 0.000291783579 Uele= -15.495922822680 13592 SCF= 4 NormRD= 0.000149250697 Uele= -15.496180577108 13593 SCF= 5 NormRD= 0.000142295286 Uele= -15.496609842484 13594 SCF= 6 NormRD= 0.000079098936 Uele= -15.496488991723 13595 SCF= 7 NormRD= 0.000012103349 Uele= -15.496492841905 13596 SCF= 8 NormRD= 0.000004061074 Uele= -15.496510895601 13597 SCF= 9 NormRD= 0.000000624590 Uele= -15.496509808468 13598 SCF= 10 NormRD= 0.000000117166 Uele= -15.496508871600 13599 SCF= 11 NormRD= 0.000000018775 Uele= -15.496508847093 13600 SCF= 12 NormRD= 0.000000004066 Uele= -15.496508827385 13601 SCF= 13 NormRD= 0.000000001160 Uele= -15.496508830334 13602 SCF= 14 NormRD= 0.000000000262 Uele= -15.496508828539 13603 SCF= 15 NormRD= 0.000000000034 Uele= -15.496508828637 13604 13605******************************************************* 13606 Total energy (Hartree) at MD =196 13607******************************************************* 13608 13609 Uele. -15.496508828637 13610 13611 Ukin. 41.118640618194 13612 UH0. -142.316474631441 13613 UH1. 0.224762337468 13614 Una. -44.917811687047 13615 Unl. 6.172156036864 13616 Uxc0. -8.000628636469 13617 Uxc1. -8.000628636469 13618 Ucore. 98.519856887602 13619 Uhub. 0.000000000000 13620 Ucs. 0.000000000000 13621 Uzs. 0.000000000000 13622 Uzo. 0.000000000000 13623 Uef. 0.000000000000 13624 UvdW 0.000000000000 13625 Utot. -57.200127711299 13626 13627 Note: 13628 13629 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13630 13631 Uene: band energy 13632 Ukin: kinetic energy 13633 UH0: electric part of screened Coulomb energy 13634 UH1: difference electron-electron Coulomb energy 13635 Una: neutral atom potential energy 13636 Unl: non-local potential energy 13637 Uxc0: exchange-correlation energy for alpha spin 13638 Uxc1: exchange-correlation energy for beta spin 13639 Ucore: core-core Coulomb energy 13640 Uhub: LDA+U energy 13641 Ucs: constraint energy for spin orientation 13642 Uzs: Zeeman term for spin magnetic moment 13643 Uzo: Zeeman term for orbital magnetic moment 13644 Uef: electric energy by electric field 13645 UvdW: semi-empirical vdW energy 13646 13647 (see also PRB 72, 045121(2005) for the energy contributions) 13648 13649 13650 13651 Chemical potential (Hartree) -0.117187500000 13652 13653*********************************************************** 13654*********************************************************** 13655 SCF history at MD=197 13656*********************************************************** 13657*********************************************************** 13658 13659 SCF= 1 NormRD= 1.000000000000 Uele= -15.490032889001 13660 SCF= 2 NormRD= 0.000810710520 Uele= -15.491970341005 13661 SCF= 3 NormRD= 0.000288382466 Uele= -15.491572797070 13662 SCF= 4 NormRD= 0.000151314958 Uele= -15.491356919157 13663 SCF= 5 NormRD= 0.000133370691 Uele= -15.490985112189 13664 SCF= 6 NormRD= 0.000085913784 Uele= -15.491084637433 13665 SCF= 7 NormRD= 0.000013984184 Uele= -15.491078728467 13666 SCF= 8 NormRD= 0.000004203733 Uele= -15.491061406999 13667 SCF= 9 NormRD= 0.000000683176 Uele= -15.491062884770 13668 SCF= 10 NormRD= 0.000000168302 Uele= -15.491063099191 13669 SCF= 11 NormRD= 0.000000060147 Uele= -15.491063422927 13670 SCF= 12 NormRD= 0.000000005932 Uele= -15.491063339269 13671 SCF= 13 NormRD= 0.000000000793 Uele= -15.491063348670 13672 SCF= 14 NormRD= 0.000000000244 Uele= -15.491063348672 13673 13674******************************************************* 13675 Total energy (Hartree) at MD =197 13676******************************************************* 13677 13678 Uele. -15.491063348672 13679 13680 Ukin. 41.115199305185 13681 UH0. -142.285126761057 13682 UH1. 0.224833409703 13683 Una. -44.913324986147 13684 Unl. 6.173127530256 13685 Uxc0. -8.000198391689 13686 Uxc1. -8.000198391689 13687 Ucore. 98.485750941553 13688 Uhub. 0.000000000000 13689 Ucs. 0.000000000000 13690 Uzs. 0.000000000000 13691 Uzo. 0.000000000000 13692 Uef. 0.000000000000 13693 UvdW 0.000000000000 13694 Utot. -57.199937343886 13695 13696 Note: 13697 13698 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13699 13700 Uene: band energy 13701 Ukin: kinetic energy 13702 UH0: electric part of screened Coulomb energy 13703 UH1: difference electron-electron Coulomb energy 13704 Una: neutral atom potential energy 13705 Unl: non-local potential energy 13706 Uxc0: exchange-correlation energy for alpha spin 13707 Uxc1: exchange-correlation energy for beta spin 13708 Ucore: core-core Coulomb energy 13709 Uhub: LDA+U energy 13710 Ucs: constraint energy for spin orientation 13711 Uzs: Zeeman term for spin magnetic moment 13712 Uzo: Zeeman term for orbital magnetic moment 13713 Uef: electric energy by electric field 13714 UvdW: semi-empirical vdW energy 13715 13716 (see also PRB 72, 045121(2005) for the energy contributions) 13717 13718 13719 13720 Chemical potential (Hartree) -0.117187500000 13721 13722*********************************************************** 13723*********************************************************** 13724 SCF history at MD=198 13725*********************************************************** 13726*********************************************************** 13727 13728 SCF= 1 NormRD= 1.000000000000 Uele= -15.496569246344 13729 SCF= 2 NormRD= 0.000184511242 Uele= -15.497011880922 13730 SCF= 3 NormRD= 0.000067167683 Uele= -15.496920729916 13731 SCF= 4 NormRD= 0.000035296452 Uele= -15.496871101697 13732 SCF= 5 NormRD= 0.000031233380 Uele= -15.496785880215 13733 SCF= 6 NormRD= 0.000018849799 Uele= -15.496807075562 13734 SCF= 7 NormRD= 0.000003162346 Uele= -15.496805663784 13735 SCF= 8 NormRD= 0.000000979291 Uele= -15.496802361781 13736 SCF= 9 NormRD= 0.000000154464 Uele= -15.496802791589 13737 SCF= 10 NormRD= 0.000000043122 Uele= -15.496802810158 13738 SCF= 11 NormRD= 0.000000011477 Uele= -15.496802869099 13739 SCF= 12 NormRD= 0.000000002258 Uele= -15.496802852030 13740 SCF= 13 NormRD= 0.000000000249 Uele= -15.496802856964 13741 SCF= 14 NormRD= 0.000000000066 Uele= -15.496802856733 13742 13743******************************************************* 13744 Total energy (Hartree) at MD =198 13745******************************************************* 13746 13747 Uele. -15.496802856733 13748 13749 Ukin. 41.118577741631 13750 UH0. -142.318561215868 13751 UH1. 0.224748217703 13752 Una. -44.917576030751 13753 Unl. 6.172053526704 13754 Uxc0. -8.000620047839 13755 Uxc1. -8.000620047839 13756 Ucore. 98.521853358797 13757 Uhub. 0.000000000000 13758 Ucs. 0.000000000000 13759 Uzs. 0.000000000000 13760 Uzo. 0.000000000000 13761 Uef. 0.000000000000 13762 UvdW 0.000000000000 13763 Utot. -57.200144497460 13764 13765 Note: 13766 13767 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13768 13769 Uene: band energy 13770 Ukin: kinetic energy 13771 UH0: electric part of screened Coulomb energy 13772 UH1: difference electron-electron Coulomb energy 13773 Una: neutral atom potential energy 13774 Unl: non-local potential energy 13775 Uxc0: exchange-correlation energy for alpha spin 13776 Uxc1: exchange-correlation energy for beta spin 13777 Ucore: core-core Coulomb energy 13778 Uhub: LDA+U energy 13779 Ucs: constraint energy for spin orientation 13780 Uzs: Zeeman term for spin magnetic moment 13781 Uzo: Zeeman term for orbital magnetic moment 13782 Uef: electric energy by electric field 13783 UvdW: semi-empirical vdW energy 13784 13785 (see also PRB 72, 045121(2005) for the energy contributions) 13786 13787 13788 13789 Chemical potential (Hartree) -0.117187500000 13790 13791*********************************************************** 13792*********************************************************** 13793 SCF history at MD=199 13794*********************************************************** 13795*********************************************************** 13796 13797 SCF= 1 NormRD= 1.000000000000 Uele= -15.496433207942 13798 SCF= 2 NormRD= 0.000087880304 Uele= -15.496555622015 13799 SCF= 3 NormRD= 0.000043533161 Uele= -15.496531407948 13800 SCF= 4 NormRD= 0.000024407270 Uele= -15.496519617670 13801 SCF= 5 NormRD= 0.000011759727 Uele= -15.496505044786 13802 SCF= 6 NormRD= 0.000003468887 Uele= -15.496502222076 13803 SCF= 7 NormRD= 0.000001394782 Uele= -15.496502768026 13804 SCF= 8 NormRD= 0.000000800649 Uele= -15.496503151055 13805 SCF= 9 NormRD= 0.000000153950 Uele= -15.496503093946 13806 SCF= 10 NormRD= 0.000000049271 Uele= -15.496502918677 13807 SCF= 11 NormRD= 0.000000003835 Uele= -15.496502976703 13808 SCF= 12 NormRD= 0.000000000841 Uele= -15.496502974448 13809 SCF= 13 NormRD= 0.000000000186 Uele= -15.496502976140 13810 SCF= 14 NormRD= 0.000000000035 Uele= -15.496502975664 13811 13812******************************************************* 13813 Total energy (Hartree) at MD =199 13814******************************************************* 13815 13816 Uele. -15.496502975664 13817 13818 Ukin. 41.118690002150 13819 UH0. -142.316586831256 13820 UH1. 0.224761507642 13821 Una. -44.917834860125 13822 Unl. 6.172130020887 13823 Uxc0. -8.000633933756 13824 Uxc1. -8.000633933756 13825 Ucore. 98.519979419370 13826 Uhub. 0.000000000000 13827 Ucs. 0.000000000000 13828 Uzs. 0.000000000000 13829 Uzo. 0.000000000000 13830 Uef. 0.000000000000 13831 UvdW 0.000000000000 13832 Utot. -57.200128608846 13833 13834 Note: 13835 13836 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13837 13838 Uene: band energy 13839 Ukin: kinetic energy 13840 UH0: electric part of screened Coulomb energy 13841 UH1: difference electron-electron Coulomb energy 13842 Una: neutral atom potential energy 13843 Unl: non-local potential energy 13844 Uxc0: exchange-correlation energy for alpha spin 13845 Uxc1: exchange-correlation energy for beta spin 13846 Ucore: core-core Coulomb energy 13847 Uhub: LDA+U energy 13848 Ucs: constraint energy for spin orientation 13849 Uzs: Zeeman term for spin magnetic moment 13850 Uzo: Zeeman term for orbital magnetic moment 13851 Uef: electric energy by electric field 13852 UvdW: semi-empirical vdW energy 13853 13854 (see also PRB 72, 045121(2005) for the energy contributions) 13855 13856 13857 13858 Chemical potential (Hartree) -0.117187500000 13859 13860*********************************************************** 13861*********************************************************** 13862 SCF history at MD=200 13863*********************************************************** 13864*********************************************************** 13865 13866 SCF= 1 NormRD= 1.000000000000 Uele= -15.496076396081 13867 SCF= 2 NormRD= 0.000068189539 Uele= -15.496235024594 13868 SCF= 3 NormRD= 0.000036017851 Uele= -15.496202085886 13869 SCF= 4 NormRD= 0.000021292776 Uele= -15.496184840396 13870 SCF= 5 NormRD= 0.000011372702 Uele= -15.496162171973 13871 SCF= 6 NormRD= 0.000003130001 Uele= -15.496161018776 13872 SCF= 7 NormRD= 0.000001950889 Uele= -15.496160214154 13873 SCF= 8 NormRD= 0.000000571125 Uele= -15.496160230827 13874 SCF= 9 NormRD= 0.000000114953 Uele= -15.496160325877 13875 SCF= 10 NormRD= 0.000000036976 Uele= -15.496160252793 13876 SCF= 11 NormRD= 0.000000004931 Uele= -15.496160297279 13877 SCF= 12 NormRD= 0.000000001290 Uele= -15.496160285352 13878 SCF= 13 NormRD= 0.000000000189 Uele= -15.496160288834 13879 SCF= 14 NormRD= 0.000000000022 Uele= -15.496160288478 13880 13881******************************************************* 13882 Total energy (Hartree) at MD =200 13883******************************************************* 13884 13885 Uele. -15.496160288478 13886 13887 Ukin. 41.118694976619 13888 UH0. -142.314640981499 13889 UH1. 0.224770236308 13890 Una. -44.917851437758 13891 Unl. 6.172171578289 13892 Uxc0. -8.000633492920 13893 Uxc1. -8.000633492920 13894 Ucore. 98.518007212938 13895 Uhub. 0.000000000000 13896 Ucs. 0.000000000000 13897 Uzs. 0.000000000000 13898 Uzo. 0.000000000000 13899 Uef. 0.000000000000 13900 UvdW 0.000000000000 13901 Utot. -57.200115400943 13902 13903 Note: 13904 13905 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13906 13907 Uene: band energy 13908 Ukin: kinetic energy 13909 UH0: electric part of screened Coulomb energy 13910 UH1: difference electron-electron Coulomb energy 13911 Una: neutral atom potential energy 13912 Unl: non-local potential energy 13913 Uxc0: exchange-correlation energy for alpha spin 13914 Uxc1: exchange-correlation energy for beta spin 13915 Ucore: core-core Coulomb energy 13916 Uhub: LDA+U energy 13917 Ucs: constraint energy for spin orientation 13918 Uzs: Zeeman term for spin magnetic moment 13919 Uzo: Zeeman term for orbital magnetic moment 13920 Uef: electric energy by electric field 13921 UvdW: semi-empirical vdW energy 13922 13923 (see also PRB 72, 045121(2005) for the energy contributions) 13924 13925 13926 13927 Chemical potential (Hartree) -0.117187500000 13928 13929*********************************************************** 13930*********************************************************** 13931 Eigenvalues (Hartree) for SCF KS-eq. 13932*********************************************************** 13933*********************************************************** 13934 13935 Chemical Potential (Hartree) = -0.11718750000000 13936 Number of States = 30.00000000000000 13937 HOMO = 15 13938 Eigenvalues 13939 Up-spin Down-spin 13940 1 -1.02976788940183 -1.02976788940183 13941 2 -0.94581388617154 -0.94581388617154 13942 3 -0.82898970835588 -0.82898970835588 13943 4 -0.68224699415281 -0.68224699415281 13944 5 -0.55822261500585 -0.55822261500585 13945 6 -0.49114285403729 -0.49114285403729 13946 7 -0.45317425656008 -0.45317425656008 13947 8 -0.44780796717226 -0.44780796717226 13948 9 -0.41488679213213 -0.41488679213213 13949 10 -0.39721326449506 -0.39721326449506 13950 11 -0.37933066432841 -0.37933066432841 13951 12 -0.36667355861674 -0.36667355861674 13952 13 -0.29613465081609 -0.29613465081609 13953 14 -0.25647865647793 -0.25647865647793 13954 15 -0.20019638669185 -0.20019638669185 13955 16 -0.08040218376182 -0.08040218376182 13956 17 0.03633257598942 0.03633257598942 13957 18 0.05113587960627 0.05113587960627 13958 19 0.08068069309822 0.08068069309822 13959 20 0.09777437290077 0.09777437290077 13960 21 0.11855579306638 0.11855579306638 13961 22 0.12892866284752 0.12892866284752 13962 23 0.16062986746921 0.16062986746921 13963 24 0.17193088375981 0.17193088375981 13964 25 0.22845725457534 0.22845725457534 13965 26 0.25305295761422 0.25305295761422 13966 27 0.26430019666697 0.26430019666697 13967 28 0.27514753337136 0.27514753337136 13968 29 0.30090285291328 0.30090285291328 13969 30 0.31636037655195 0.31636037655195 13970 31 0.34326217026044 0.34326217026044 13971 32 0.37246483474621 0.37246483474621 13972 33 0.41845745630974 0.41845745630974 13973 34 0.43149085325596 0.43149085325596 13974 35 0.47794937308979 0.47794937308979 13975 36 0.57590786358859 0.57590786358859 13976 37 0.62945673495839 0.62945673495839 13977 38 0.65628605168586 0.65628605168586 13978 39 0.67978301197231 0.67978301197231 13979 40 0.73627921451806 0.73627921451806 13980 41 0.75251665827407 0.75251665827407 13981 42 0.87911284452644 0.87911284452644 13982 43 0.95207122994491 0.95207122994491 13983 44 1.10355088676699 1.10355088676699 13984 45 1.24325152661459 1.24325152661459 13985 46 1.28231672343781 1.28231672343781 13986 47 1.30296643156102 1.30296643156102 13987 48 1.32262293716884 1.32262293716884 13988 49 1.34183149659000 1.34183149659000 13989 50 1.39043873641487 1.39043873641487 13990 51 1.41980958539935 1.41980958539935 13991 52 1.47068573660762 1.47068573660762 13992 53 1.52577982389989 1.52577982389989 13993 54 1.70647688008164 1.70647688008164 13994 55 1.81197284084980 1.81197284084980 13995 56 2.17749128194842 2.17749128194842 13996 57 2.36515057626132 2.36515057626132 13997 58 2.41960036183456 2.41960036183456 13998 59 3.39072958806809 3.39072958806809 13999 60 3.94858578341326 3.94858578341326 14000 14001*********************************************************** 14002*********************************************************** 14003 History of geometry optimization 14004*********************************************************** 14005*********************************************************** 14006 14007 MD_iter SD_scaling |Maximum force| Maximum step Utot 14008 (Hartree/Bohr) (Ang) (Hartree) 14009 14010 1 1.25981732 0.08975431 0.05983620 -57.18166386 14011 2 1.25981732 0.05270950 0.03513967 -57.19319572 14012 3 1.25981732 0.03704019 0.02469346 -57.19538044 14013 4 1.25981732 0.03309419 0.02206279 -57.19603863 14014 5 3.14954331 0.02770177 0.04616961 -57.19666726 14015 6 3.14954331 0.07989126 0.10583545 -57.19254750 14016 7 0.62990866 0.29351874 0.09783958 -57.16748409 14017 8 0.62990866 0.06224307 0.02074769 -57.19452457 14018 9 1.57477166 0.01883606 0.01569672 -57.19759811 14019 10 1.57477166 0.02306729 0.01922274 -57.19768161 14020 11 1.57477166 0.02632021 0.02193351 -57.19756323 14021 12 1.57477166 0.03687071 0.03072559 -57.19741002 14022 13 0.31495433 0.04431078 0.00738513 -57.19682997 14023 14 0.31495433 0.02651755 0.00441959 -57.19772524 14024 15 0.31495433 0.01511121 0.00251854 -57.19805582 14025 16 0.31495433 0.00850409 0.00141735 -57.19817382 14026 17 0.78738583 0.00527078 0.00219616 -57.19821856 14027 18 0.78738583 0.00265160 0.00110483 -57.19826128 14028 19 0.78738583 0.00257762 0.00107401 -57.19828812 14029 20 0.78738583 0.00230530 0.00048796 -57.19831339 14030 21 0.78738583 0.00227494 0.02108528 -57.19832581 14031 22 0.78738583 0.00157715 0.00099272 -57.19872056 14032 23 0.78738583 0.00154431 0.00412583 -57.19873479 14033 24 0.78738583 0.00137987 0.00095964 -57.19879240 14034 25 0.78738583 0.00133806 0.00800517 -57.19880594 14035 26 0.78738583 0.00124150 0.00147783 -57.19891161 14036 27 0.78738583 0.00126131 0.00095206 -57.19892972 14037 28 0.78738583 0.00125052 0.00416012 -57.19894290 14038 29 0.78738583 0.00104067 0.00362536 -57.19901093 14039 30 0.78738583 0.00108722 0.00293597 -57.19905084 14040 31 0.78738583 0.00110227 0.00162774 -57.19908450 14041 32 0.78738583 0.00109274 0.00110662 -57.19910658 14042 33 0.78738583 0.00104691 0.00309935 -57.19912275 14043 34 0.78738583 0.00096513 0.00139744 -57.19915781 14044 35 0.78738583 0.00093646 0.00549558 -57.19917927 14045 36 0.78738583 0.00090058 0.00476567 -57.19925936 14046 37 0.78738583 0.00099793 0.00134655 -57.19932395 14047 38 0.78738583 0.00100489 0.00426976 -57.19934289 14048 39 0.78738583 0.00101934 0.00136208 -57.19940101 14049 40 0.78738583 0.00102664 0.00025914 -57.19941968 14050 41 0.78738583 0.00102551 0.00139384 -57.19942298 14051 42 0.78738583 0.00100283 0.00408006 -57.19941977 14052 43 0.78738583 0.00103641 0.00169302 -57.19947181 14053 44 0.78738583 0.00102543 0.00428375 -57.19945266 14054 45 0.78738583 0.00108910 0.00719181 -57.19949672 14055 46 0.78738583 0.00097791 0.00896295 -57.19938603 14056 47 0.78738583 0.00105898 0.00014595 -57.19950931 14057 48 0.78738583 0.00106054 0.00262175 -57.19951089 14058 49 0.78738583 0.00108680 0.00777062 -57.19954467 14059 50 0.78738583 0.00100086 0.01254651 -57.19943724 14060 51 0.78738583 0.00112820 0.00213452 -57.19960897 14061 52 0.78738583 0.00114432 0.00133502 -57.19963619 14062 53 0.78738583 0.00115609 0.00032635 -57.19965264 14063 54 0.78738583 0.00115643 0.00055679 -57.19964916 14064 55 0.78738583 0.00115557 0.00414608 -57.19964333 14065 56 0.78738583 0.00112106 0.00332563 -57.19959855 14066 57 0.78738583 0.00117269 0.00057961 -57.19963285 14067 58 0.78738583 0.00113988 0.00031180 -57.19963712 14068 59 0.78738583 0.00114433 0.00043660 -57.19963484 14069 60 0.78738583 0.00114916 0.00144007 -57.19963903 14070 61 0.78738583 0.00117127 0.00068203 -57.19965455 14071 62 0.78738583 0.00115210 0.00027859 -57.19964621 14072 63 0.78738583 0.00115666 0.00022874 -57.19964800 14073 64 0.78738583 0.00115841 0.00066587 -57.19965071 14074 65 0.78738583 0.00116403 0.00189492 -57.19965898 14075 66 0.78738583 0.00117595 0.00912328 -57.19967845 14076 67 0.78738583 0.00120657 0.00433350 -57.19976881 14077 68 0.78738583 0.00121016 0.00847431 -57.19981178 14078 69 0.78738583 0.00118902 0.00739193 -57.19972591 14079 70 0.78738583 0.00122474 0.00105795 -57.19980625 14080 71 0.78738583 0.00120924 0.00345325 -57.19979727 14081 72 0.78738583 0.00118151 0.00788938 -57.19981864 14082 73 0.78738583 0.00116465 0.01525587 -57.19973932 14083 74 0.78738583 0.00120890 0.00164012 -57.19990366 14084 75 0.78738583 0.00120545 0.00248275 -57.19991745 14085 76 0.78738583 0.00120391 0.00655312 -57.19993978 14086 77 0.78738583 0.00120029 0.00880891 -57.19987822 14087 78 0.78738583 0.00120642 0.00593651 -57.19996702 14088 79 0.78738583 0.00119866 0.00208101 -57.20002276 14089 80 0.78738583 0.00120774 0.00142995 -57.20000625 14090 81 0.78738583 0.00122558 0.00043263 -57.19999617 14091 82 0.78738583 0.00122163 0.01459043 -57.19999146 14092 83 0.78738583 0.00112402 0.01561639 -57.19981532 14093 84 0.78738583 0.00114981 0.00597159 -57.19997870 14094 85 0.78738583 0.00124195 0.00110028 -57.20002361 14095 86 0.78738583 0.00124012 0.00393234 -57.20003306 14096 87 0.78738583 0.00124711 0.01299844 -57.19999823 14097 88 0.78738583 0.00123673 0.01085490 -57.19987964 14098 89 0.78738583 0.00122447 0.00568281 -57.19998126 14099 90 0.78738583 0.00125465 0.00106723 -57.20002706 14100 91 0.78738583 0.00125251 0.00828038 -57.20001746 14101 92 0.78738583 0.00123390 0.00155255 -57.19993820 14102 93 0.78738583 0.00122892 0.00735721 -57.19992755 14103 94 0.78738583 0.00124557 0.00169952 -57.19999199 14104 95 0.78738583 0.00124097 0.00173848 -57.19997530 14105 96 0.78738583 0.00122853 0.00143877 -57.19995967 14106 97 0.78738583 0.00122530 0.01187674 -57.19994611 14107 98 0.78738583 0.00122329 0.01113691 -57.20005613 14108 99 0.78738583 0.00123006 0.00064099 -57.19995376 14109 100 0.78738583 0.00123302 0.00798733 -57.19995870 14110 101 0.78738583 0.00122449 0.02561280 -57.19988843 14111 102 0.78738583 0.00117500 0.00826227 -57.20011490 14112 103 0.78738583 0.00120567 0.00115619 -57.20003909 14113 104 0.78738583 0.00119770 0.01650770 -57.20004807 14114 105 0.78738583 0.00125148 0.02728266 -57.19991108 14115 106 0.78738583 0.00113423 0.00566670 -57.20014443 14116 107 0.78738583 0.00117865 0.00359601 -57.20009352 14117 108 0.78738583 0.00114825 0.00497459 -57.20012157 14118 109 0.78738583 0.00118024 0.01124661 -57.20007881 14119 110 0.78738583 0.00112351 0.00433622 -57.20018004 14120 111 0.78738583 0.00109648 0.01091997 -57.20016587 14121 112 0.78738583 0.00120371 0.00043030 -57.20008122 14122 113 0.78738583 0.00120426 0.00301649 -57.20007765 14123 114 0.78738583 0.00119453 0.00968722 -57.20010242 14124 115 0.78738583 0.00113231 0.00092630 -57.20018143 14125 116 0.78738583 0.00113322 0.01880616 -57.20018912 14126 117 0.78738583 0.00118095 0.01348592 -57.20003317 14127 118 0.78738583 0.00113359 0.02001781 -57.20014506 14128 119 0.78738583 0.00124901 0.00134225 -57.19998023 14129 120 0.78738583 0.00121054 0.00163681 -57.19997748 14130 121 0.78738583 0.00122116 0.00364867 -57.19999150 14131 122 0.78738583 0.00122361 0.00740997 -57.19996126 14132 123 0.78738583 0.00125264 0.02168492 -57.19989996 14133 124 0.78738583 0.00106970 0.00621655 -57.20007787 14134 125 0.78738583 0.00108288 0.00268873 -57.20013020 14135 126 0.78738583 0.00121254 0.00519916 -57.20010958 14136 127 0.78738583 0.00114558 0.02675009 -57.20015226 14137 128 0.78738583 0.00117235 0.00238979 -57.19992823 14138 129 0.78738583 0.00125495 0.00041120 -57.19994741 14139 130 0.78738583 0.00127435 0.00078448 -57.19994822 14140 131 0.78738583 0.00127351 0.01199756 -57.19995477 14141 132 0.78738583 0.00131476 0.02568740 -57.19985538 14142 133 0.78738583 0.00112842 0.00497186 -57.20006747 14143 134 0.78738583 0.00121900 0.00139882 -57.20002729 14144 135 0.78738583 0.00124623 0.00128107 -57.20001745 14145 136 0.78738583 0.00125368 0.02750916 -57.20000700 14146 137 0.78738583 0.00124848 0.00389986 -57.19977456 14147 138 0.78738583 0.00129894 0.03793319 -57.19980584 14148 139 0.78738583 0.00112504 0.00520734 -57.20012224 14149 140 0.78738583 0.00119701 0.00067331 -57.20007955 14150 141 0.78738583 0.00119380 0.00740110 -57.20007720 14151 142 0.78738583 0.00113912 0.00568414 -57.20013851 14152 143 0.78738583 0.00119766 0.00030529 -57.20009141 14153 144 0.78738583 0.00120103 0.00080162 -57.20009245 14154 145 0.78738583 0.00120721 0.00622205 -57.20008599 14155 146 0.78738583 0.00115479 0.00623720 -57.20013725 14156 147 0.78738583 0.00120311 0.00428934 -57.20008547 14157 148 0.78738583 0.00123132 0.00139073 -57.20005071 14158 149 0.78738583 0.00123204 0.00371609 -57.20004671 14159 150 0.78738583 0.00123761 0.00286636 -57.20003937 14160 151 0.78738583 0.00123024 0.00741065 -57.20002830 14161 152 0.78738583 0.00123110 0.00430409 -57.20008695 14162 153 0.78738583 0.00124472 0.00444313 -57.20005217 14163 154 0.78738583 0.00122896 0.00163470 -57.20006850 14164 155 0.78738583 0.00122954 0.00244936 -57.20007756 14165 156 0.78738583 0.00123607 0.00403940 -57.20005786 14166 157 0.78738583 0.00125598 0.00330592 -57.20002361 14167 158 0.78738583 0.00126649 0.02432928 -57.19999691 14168 159 0.78738583 0.00110309 0.00312041 -57.20018965 14169 160 0.78738583 0.00108643 0.01721544 -57.20020748 14170 161 0.78738583 0.00122743 0.00479963 -57.20007155 14171 162 0.78738583 0.00120379 0.00037990 -57.20011021 14172 163 0.78738583 0.00121131 0.00766877 -57.20010804 14173 164 0.78738583 0.00115927 0.01616453 -57.20016847 14174 165 0.78738583 0.00123507 0.00267458 -57.20003963 14175 166 0.78738583 0.00124270 0.00099804 -57.20001777 14176 167 0.78738583 0.00122803 0.00989493 -57.20002375 14177 168 0.78738583 0.00121836 0.00123672 -57.20010375 14178 169 0.78738583 0.00121279 0.00856443 -57.20011335 14179 170 0.78738583 0.00123012 0.00324863 -57.20004441 14180 171 0.78738583 0.00123099 0.00067986 -57.20001743 14181 172 0.78738583 0.00122568 0.01001287 -57.20002364 14182 173 0.78738583 0.00121510 0.00223548 -57.20010469 14183 174 0.78738583 0.00120890 0.00360772 -57.20012165 14184 175 0.78738583 0.00119305 0.01522131 -57.20014969 14185 176 0.78738583 0.00122704 0.00430677 -57.20002829 14186 177 0.78738583 0.00121607 0.00924891 -57.19999333 14187 178 0.78738583 0.00122620 0.00310143 -57.20006903 14188 179 0.78738583 0.00122736 0.01989362 -57.20004389 14189 180 0.78738583 0.00116832 0.00427752 -57.19987536 14190 181 0.78738583 0.00117801 0.02913663 -57.19991248 14191 182 0.78738583 0.00113207 0.01217903 -57.20015213 14192 183 0.78738583 0.00100073 0.01725071 -57.20024754 14193 184 0.78738583 0.00118158 0.00293486 -57.20011192 14194 185 0.78738583 0.00122138 0.00163842 -57.20008853 14195 186 0.78738583 0.00119781 0.01341030 -57.20007529 14196 187 0.78738583 0.00116164 0.00097747 -57.20018181 14197 188 0.78738583 0.00117302 0.00062386 -57.20018959 14198 189 0.78738583 0.00116715 0.00645301 -57.20019442 14199 190 0.78738583 0.00119406 0.00613988 -57.20014223 14200 191 0.78738583 0.00118484 0.00178669 -57.20019192 14201 192 0.78738583 0.00116884 0.00272171 -57.20020646 14202 193 0.78738583 0.00115554 0.00853849 -57.20022909 14203 194 0.78738583 0.00116775 0.01502129 -57.20015904 14204 195 0.78738583 0.00116349 0.01122723 -57.20003492 14205 196 0.78738583 0.00119404 0.02275895 -57.20012771 14206 197 0.78738583 0.00115798 0.02478150 -57.19993734 14207 198 0.78738583 0.00117581 0.00191775 -57.20014450 14208 199 0.78738583 0.00119133 0.00162815 -57.20012861 14209 200 0.78738583 0.00119637 0.00313543 -57.20011540 14210 14211*********************************************************** 14212*********************************************************** 14213 Mulliken populations 14214*********************************************************** 14215*********************************************************** 14216 14217 Total spin moment (muB) 0.000000000 14218 14219 Up spin Down spin Sum Diff 14220 1 C 2.246099850 2.246099850 4.492199700 0.000000000 14221 2 C 1.784393780 1.784393780 3.568787559 0.000000000 14222 3 O 3.263540100 3.263540100 6.527080201 0.000000000 14223 4 N 2.830141227 2.830141227 5.660282453 0.000000000 14224 5 H 0.321359656 0.321359656 0.642719313 0.000000000 14225 6 H 0.342941305 0.342941305 0.685882611 0.000000000 14226 7 O 3.244788026 3.244788026 6.489576053 0.000000000 14227 8 H 0.277642936 0.277642936 0.555285872 0.000000000 14228 9 H 0.352498906 0.352498906 0.704997812 0.000000000 14229 10 H 0.336594213 0.336594213 0.673188426 0.000000000 14230 14231 Sum of MulP: up = 15.00000 down = 15.00000 14232 total= 30.00000 ideal(neutral)= 30.00000 14233 14234 14235 Decomposed Mulliken populations 14236 14237 1 C Up spin Down spin Sum Diff 14238 multiple 14239 s 0 0.468646378 0.468646378 0.937292756 0.000000000 14240 sum over m 0.468646378 0.468646378 0.937292756 0.000000000 14241 s 1 0.008963782 0.008963782 0.017927563 0.000000000 14242 sum over m 0.008963782 0.008963782 0.017927563 0.000000000 14243 sum over m+mul 0.477610160 0.477610160 0.955220319 0.000000000 14244 px 0 0.572109960 0.572109960 1.144219920 0.000000000 14245 py 0 0.546359916 0.546359916 1.092719832 0.000000000 14246 pz 0 0.650019814 0.650019814 1.300039628 0.000000000 14247 sum over m 1.768489690 1.768489690 3.536979381 0.000000000 14248 sum over m+mul 1.768489690 1.768489690 3.536979381 0.000000000 14249 14250 2 C Up spin Down spin Sum Diff 14251 multiple 14252 s 0 0.387714138 0.387714138 0.775428276 0.000000000 14253 sum over m 0.387714138 0.387714138 0.775428276 0.000000000 14254 s 1 0.038773505 0.038773505 0.077547010 0.000000000 14255 sum over m 0.038773505 0.038773505 0.077547010 0.000000000 14256 sum over m+mul 0.426487643 0.426487643 0.852975286 0.000000000 14257 px 0 0.498865778 0.498865778 0.997731555 0.000000000 14258 py 0 0.414972497 0.414972497 0.829944995 0.000000000 14259 pz 0 0.444067861 0.444067861 0.888135723 0.000000000 14260 sum over m 1.357906137 1.357906137 2.715812273 0.000000000 14261 sum over m+mul 1.357906137 1.357906137 2.715812273 0.000000000 14262 14263 3 O Up spin Down spin Sum Diff 14264 multiple 14265 s 0 0.903684028 0.903684028 1.807368056 0.000000000 14266 sum over m 0.903684028 0.903684028 1.807368056 0.000000000 14267 s 1 -0.002616598 -0.002616598 -0.005233196 0.000000000 14268 sum over m -0.002616598 -0.002616598 -0.005233196 0.000000000 14269 sum over m+mul 0.901067430 0.901067430 1.802134860 0.000000000 14270 px 0 0.784956667 0.784956667 1.569913335 0.000000000 14271 py 0 0.727879737 0.727879737 1.455759474 0.000000000 14272 pz 0 0.828849256 0.828849256 1.657698511 0.000000000 14273 sum over m 2.341685660 2.341685660 4.683371319 0.000000000 14274 sum over m+mul 2.341685660 2.341685660 4.683371319 0.000000000 14275 d3z^2-r^2 0 0.002689539 0.002689539 0.005379079 0.000000000 14276 dx^2-y^2 0 0.010094620 0.010094620 0.020189239 0.000000000 14277 dxy 0 0.002355894 0.002355894 0.004711788 0.000000000 14278 dxz 0 0.001864041 0.001864041 0.003728083 0.000000000 14279 dyz 0 0.003782916 0.003782916 0.007565833 0.000000000 14280 sum over m 0.020787011 0.020787011 0.041574021 0.000000000 14281 sum over m+mul 0.020787011 0.020787011 0.041574021 0.000000000 14282 14283 4 N Up spin Down spin Sum Diff 14284 multiple 14285 s 0 0.776703147 0.776703147 1.553406293 0.000000000 14286 sum over m 0.776703147 0.776703147 1.553406293 0.000000000 14287 s 1 0.003763322 0.003763322 0.007526644 0.000000000 14288 sum over m 0.003763322 0.003763322 0.007526644 0.000000000 14289 sum over m+mul 0.780466468 0.780466468 1.560932937 0.000000000 14290 px 0 0.645053644 0.645053644 1.290107288 0.000000000 14291 py 0 0.573349900 0.573349900 1.146699800 0.000000000 14292 pz 0 0.831271214 0.831271214 1.662542428 0.000000000 14293 sum over m 2.049674758 2.049674758 4.099349516 0.000000000 14294 sum over m+mul 2.049674758 2.049674758 4.099349516 0.000000000 14295 14296 5 H Up spin Down spin Sum Diff 14297 multiple 14298 s 0 0.369031813 0.369031813 0.738063625 0.000000000 14299 sum over m 0.369031813 0.369031813 0.738063625 0.000000000 14300 s 1 0.012638401 0.012638401 0.025276801 0.000000000 14301 sum over m 0.012638401 0.012638401 0.025276801 0.000000000 14302 sum over m+mul 0.381670213 0.381670213 0.763340426 0.000000000 14303 px 0 -0.023934984 -0.023934984 -0.047869968 0.000000000 14304 py 0 -0.012460122 -0.012460122 -0.024920243 0.000000000 14305 pz 0 -0.023915452 -0.023915452 -0.047830903 0.000000000 14306 sum over m -0.060310557 -0.060310557 -0.120621114 0.000000000 14307 sum over m+mul -0.060310557 -0.060310557 -0.120621114 0.000000000 14308 14309 6 H Up spin Down spin Sum Diff 14310 multiple 14311 s 0 0.375762060 0.375762060 0.751524120 0.000000000 14312 sum over m 0.375762060 0.375762060 0.751524120 0.000000000 14313 s 1 0.011169058 0.011169058 0.022338115 0.000000000 14314 sum over m 0.011169058 0.011169058 0.022338115 0.000000000 14315 sum over m+mul 0.386931118 0.386931118 0.773862236 0.000000000 14316 px 0 -0.026164252 -0.026164252 -0.052328504 0.000000000 14317 py 0 -0.016026502 -0.016026502 -0.032053004 0.000000000 14318 pz 0 -0.001799058 -0.001799058 -0.003598116 0.000000000 14319 sum over m -0.043989812 -0.043989812 -0.087979625 0.000000000 14320 sum over m+mul -0.043989812 -0.043989812 -0.087979625 0.000000000 14321 14322 7 O Up spin Down spin Sum Diff 14323 multiple 14324 s 0 0.934892212 0.934892212 1.869784423 0.000000000 14325 sum over m 0.934892212 0.934892212 1.869784423 0.000000000 14326 s 1 0.009402596 0.009402596 0.018805192 0.000000000 14327 sum over m 0.009402596 0.009402596 0.018805192 0.000000000 14328 sum over m+mul 0.944294808 0.944294808 1.888589616 0.000000000 14329 px 0 0.745657528 0.745657528 1.491315057 0.000000000 14330 py 0 0.797629621 0.797629621 1.595259242 0.000000000 14331 pz 0 0.732441709 0.732441709 1.464883418 0.000000000 14332 sum over m 2.275728858 2.275728858 4.551457716 0.000000000 14333 sum over m+mul 2.275728858 2.275728858 4.551457716 0.000000000 14334 d3z^2-r^2 0 0.003101298 0.003101298 0.006202597 0.000000000 14335 dx^2-y^2 0 0.005804627 0.005804627 0.011609253 0.000000000 14336 dxy 0 0.009109108 0.009109108 0.018218216 0.000000000 14337 dxz 0 0.004307921 0.004307921 0.008615842 0.000000000 14338 dyz 0 0.002441406 0.002441406 0.004882813 0.000000000 14339 sum over m 0.024764360 0.024764360 0.049528720 0.000000000 14340 sum over m+mul 0.024764360 0.024764360 0.049528720 0.000000000 14341 14342 8 H Up spin Down spin Sum Diff 14343 multiple 14344 s 0 0.229865551 0.229865551 0.459731101 0.000000000 14345 sum over m 0.229865551 0.229865551 0.459731101 0.000000000 14346 s 1 0.025391003 0.025391003 0.050782006 0.000000000 14347 sum over m 0.025391003 0.025391003 0.050782006 0.000000000 14348 sum over m+mul 0.255256554 0.255256554 0.510513108 0.000000000 14349 px 0 0.021337898 0.021337898 0.042675795 0.000000000 14350 py 0 -0.008326140 -0.008326140 -0.016652279 0.000000000 14351 pz 0 0.009374624 0.009374624 0.018749249 0.000000000 14352 sum over m 0.022386382 0.022386382 0.044772765 0.000000000 14353 sum over m+mul 0.022386382 0.022386382 0.044772765 0.000000000 14354 14355 9 H Up spin Down spin Sum Diff 14356 multiple 14357 s 0 0.320936385 0.320936385 0.641872770 0.000000000 14358 sum over m 0.320936385 0.320936385 0.641872770 0.000000000 14359 s 1 0.012425484 0.012425484 0.024850969 0.000000000 14360 sum over m 0.012425484 0.012425484 0.024850969 0.000000000 14361 sum over m+mul 0.333361870 0.333361870 0.666723739 0.000000000 14362 px 0 -0.013446156 -0.013446156 -0.026892312 0.000000000 14363 py 0 -0.011402699 -0.011402699 -0.022805398 0.000000000 14364 pz 0 0.043985891 0.043985891 0.087971783 0.000000000 14365 sum over m 0.019137037 0.019137037 0.038274073 0.000000000 14366 sum over m+mul 0.019137037 0.019137037 0.038274073 0.000000000 14367 14368 10 H Up spin Down spin Sum Diff 14369 multiple 14370 s 0 0.314145065 0.314145065 0.628290131 0.000000000 14371 sum over m 0.314145065 0.314145065 0.628290131 0.000000000 14372 s 1 0.011507351 0.011507351 0.023014702 0.000000000 14373 sum over m 0.011507351 0.011507351 0.023014702 0.000000000 14374 sum over m+mul 0.325652417 0.325652417 0.651304833 0.000000000 14375 px 0 -0.002462120 -0.002462120 -0.004924239 0.000000000 14376 py 0 -0.024710627 -0.024710627 -0.049421255 0.000000000 14377 pz 0 0.038114543 0.038114543 0.076229087 0.000000000 14378 sum over m 0.010941796 0.010941796 0.021883593 0.000000000 14379 sum over m+mul 0.010941796 0.010941796 0.021883593 0.000000000 14380 14381*********************************************************** 14382*********************************************************** 14383 Dipole moment (Debye) 14384*********************************************************** 14385*********************************************************** 14386 14387 Absolute D 1.82229338 14388 14389 Dx Dy Dz 14390 Total -1.11670870 -0.83611633 1.17244375 14391 Core 47.76222773 -18.95384399 -18.09359220 14392 Electron -48.87893643 18.11772766 19.26603595 14393 Back ground 0.00000000 -0.00000000 0.00000000 14394 14395*********************************************************** 14396*********************************************************** 14397 xyz-coordinates (Ang) and forces (Hartree/Bohr) 14398*********************************************************** 14399*********************************************************** 14400 14401<coordinates.forces 14402 10 14403 1 C -0.62849 -0.09641 0.37703 -0.000112925762 0.000033059210 -0.000293029060 14404 2 C 0.77769 -0.45474 -0.14983 -0.000091498999 0.000135206455 -0.000147863312 14405 3 O 0.83151 -1.76595 -0.67732 0.000218705068 -0.000244985023 0.000809197911 14406 4 N -0.89573 1.27852 -0.11016 -0.000149816929 0.000107817682 0.000353620382 14407 5 H -1.32426 -0.81620 -0.05915 -0.000065347994 0.000249220452 -0.000657729706 14408 6 H -0.58111 -0.21882 1.47952 -0.000322312954 -0.000530796914 -0.000369376793 14409 7 O 1.79748 0.29067 -0.12225 -0.000176543457 0.000359968833 -0.000589730597 14410 8 H 1.76929 -1.80849 -0.95815 0.000263958835 -0.000225473348 0.000806706399 14411 9 H -1.74692 1.70546 0.24561 0.000264311705 0.000375152200 0.001196370835 14412 10 H -0.05713 1.85094 -0.02669 0.000061864538 -0.000036266481 -0.000585479387 14413coordinates.forces> 14414 14415*********************************************************** 14416*********************************************************** 14417 Fractional coordinates of the final structure 14418*********************************************************** 14419*********************************************************** 14420 14421 1 C 0.94307175136443 0.99150966250109 0.03735265836531 14422 2 C 0.07044291014452 0.95995427325112 0.98515603160056 14423 3 O 0.07531759224957 0.84448463077508 0.93289717373961 14424 4 N 0.91886529542665 0.11259091544686 0.98908640143599 14425 5 H 0.88004922605803 0.92812263687285 0.99413964955239 14426 6 H 0.94736324266179 0.98072995764114 0.14657772968764 14427 7 O 0.16281478352377 0.02559732885961 0.98788887430571 14428 8 H 0.16026147792795 0.84073835016178 0.90507507193559 14429 9 H 0.84176423502716 0.15018918034338 0.02433321319885 14430 10 H 0.99482532520868 0.16300007826164 0.99735540509950 14431 14432*********************************************************** 14433*********************************************************** 14434 Computational Time (second) 14435*********************************************************** 14436*********************************************************** 14437 14438 Elapsed.Time. 749.114 14439 14440 Min_ID Min_Time Max_ID Max_Time 14441 Total Computational Time = 11 749.010 0 749.114 14442 readfile = 15 5.238 0 5.246 14443 truncation = 0 0.000 0 0.000 14444 MD_pac = 0 0.085 3 0.106 14445 OutData = 3 0.000 0 0.099 14446 DFT = 3 714.071 15 717.807 14447 14448*** In DFT *** 14449 14450 Set_OLP_Kin = 11 14.476 7 27.278 14451 Set_Nonlocal = 7 28.165 11 43.867 14452 Set_ProExpn_VNA = 11 48.461 0 55.403 14453 Set_Hamiltonian = 1 290.356 2 290.417 14454 Poisson = 10 36.280 4 36.299 14455 Diagonalization = 2 6.144 12 6.379 14456 Mixing_DM = 1 0.658 8 0.660 14457 Force = 7 68.216 12 68.217 14458 Total_Energy = 12 45.560 0 45.685 14459 Set_Aden_Grid = 0 5.804 11 12.471 14460 Set_Orbitals_Grid = 10 0.000 3 40.707 14461 Set_Density_Grid = 15 102.200 7 105.844 14462 RestartFileDFT = 1 2.596 15 32.510 14463 Mulliken_Charge = 1 0.370 12 0.374 14464 FFT(2D)_Density = 0 0.000 0 0.000 14465 Others = 3 1.497 14 45.297 14466