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 21:48:22 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name V2O5_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 2 26<Definition.of.Atomic.Species 27 V V6.0-s2p2d1 V_PBE13 28 O O5.0-s2p2d1 O_PBE13 29Definition.of.Atomic.Species> 30 31# 32# Atoms 33# 34 35Atoms.Number 14 36Atoms.SpeciesAndCoordinates.Unit ang # Ang|AU 37<Atoms.SpeciesAndCoordinates # Unit=Ang 38 1 V 1.180820108850 0.890800750000 -0.514303766241 6.5 6.5 39 2 V -1.180820108850 2.672402250000 0.514303766241 6.5 6.5 40 3 V 4.612963891150 0.890800750000 -0.514303766241 6.5 6.5 41 4 V 6.974604108850 2.672402250000 0.514303766241 6.5 6.5 42 5 O 1.226746971116 0.890800750000 2.493354237767 3.0 3.0 43 6 O -1.226746971116 2.672402250000 -2.493354237767 3.0 3.0 44 7 O 4.567037028884 0.890800750000 2.493354237767 3.0 3.0 45 8 O 7.020530971116 2.672402250000 -2.493354237767 3.0 3.0 46 9 O -0.792807381603 0.890800750000 0.029728510807 3.0 3.0 47 10 O 0.792807381603 2.672402250000 -0.029728510807 3.0 3.0 48 11 O 6.586591381603 0.890800750000 0.029728510807 3.0 3.0 49 12 O 5.000976618397 2.672402250000 -0.029728510807 3.0 3.0 50 13 O 2.896892000000 0.890800750000 -0.008714640764 3.0 3.0 51 14 O 8.690676000000 2.672402250000 0.008714640764 3.0 3.0 52Atoms.SpeciesAndCoordinates> 53Atoms.UnitVectors.Unit Ang # Ang|AU 54<Atoms.UnitVectors # unit=Ang 55 11.587568 0.000 0.000 56 0.000000 3.563203 0.000 57 0.000000 0.000 4.602471 58Atoms.UnitVectors> 59 60# 61# SCF or Electronic System 62# 63 64scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 65scf.SpinPolarization Off # On|Off|NC 66scf.ElectronicTemperature 100.0 # default=300 (K) 67scf.energycutoff 300.0 # default=150 (Ry) 68scf.maxIter 80 # default=40 69scf.EigenvalueSolver Band # Recursion|Cluster|Band 70scf.Kgrid 2 2 2 # means 4x4x4 71scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 72scf.Init.Mixing.Weight 0.010 # default=0.30 73scf.Min.Mixing.Weight 0.010 # default=0.001 74scf.Max.Mixing.Weight 0.400 # default=0.40 75scf.Mixing.History 12 # default=5 76scf.Mixing.StartPulay 15 # default=6 77scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) 78 79# 80# MD or Geometry Optimization 81# 82 83MD.Type DIIS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 84MD.Opt.DIIS.History 3 # default=3 85MD.Opt.StartDIIS 10 # default=5 86MD.Opt.EveryDIIS 10000 # default=10 87MD.maxIter 200 # default=1xsx 88MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103*********************************************************** 104*********************************************************** 105 106 Required cutoff energy (Ryd) for 3D-grids = 300.0000 107 Used cutoff energy (Ryd) for 3D-grids = 296.4012, 282.1148, 300.6093 108 Num. of grids of a-, b-, and c-axes = 120, 36, 48 109 110 Num.Grid1. 120 111 Num.Grid2. 36 112 Num.Grid3. 48 113 114 115 Cell_Volume = 1282.390904653498 (Bohr^3) 116 GridVol = 0.006184369718 (Bohr^3) 117 Cell vectors (bohr) of the grid cell (gtv) 118 gtv_a = 0.182477736617, 0.000000000000, 0.000000000000 119 gtv_b = 0.000000000000, 0.187041036436, 0.000000000000 120 gtv_c = 0.000000000000, 0.000000000000, 0.181196022091 121 |gtv_a| = 0.182477736617 122 |gtv_b| = 0.187041036436 123 |gtv_c| = 0.181196022091 124 125*********************************************************** 126*********************************************************** 127 128 129*********************************************************** 130*********************************************************** 131 SCF history at MD= 1 132*********************************************************** 133*********************************************************** 134 135 SCF= 1 NormRD= 1.000000000000 Uele= -102.736575071198 136 SCF= 2 NormRD= 9.829016317372 Uele= -102.795834960752 137 SCF= 3 NormRD= 9.524198233249 Uele= -102.812341426280 138 SCF= 4 NormRD= 3.746011076518 Uele= -103.276668171419 139 SCF= 5 NormRD= 1.473914751126 Uele= -103.494578230408 140 SCF= 6 NormRD= 0.977924830304 Uele= -103.093776367203 141 SCF= 7 NormRD= 0.641795244542 Uele= -102.733369369642 142 SCF= 8 NormRD= 0.429966286531 Uele= -102.442755713370 143 SCF= 9 NormRD= 0.455024545214 Uele= -102.446263295159 144 SCF= 10 NormRD= 0.202839781171 Uele= -102.335260273252 145 SCF= 11 NormRD= 0.163651382213 Uele= -102.321915744467 146 SCF= 12 NormRD= 0.105931515533 Uele= -102.269986716565 147 SCF= 13 NormRD= 0.092988391207 Uele= -102.264460925353 148 SCF= 14 NormRD= 0.089889898624 Uele= -102.222565823680 149 SCF= 15 NormRD= 0.127606667705 Uele= -102.252042636096 150 SCF= 16 NormRD= 0.023798381194 Uele= -102.225001137411 151 SCF= 17 NormRD= 0.013584121894 Uele= -102.211543764688 152 SCF= 18 NormRD= 0.001507422733 Uele= -102.212114602784 153 SCF= 19 NormRD= 0.002418832601 Uele= -102.211423763278 154 SCF= 20 NormRD= 0.000542450427 Uele= -102.211510905795 155 SCF= 21 NormRD= 0.000213578663 Uele= -102.211788662324 156 SCF= 22 NormRD= 0.000176649696 Uele= -102.211774501508 157 SCF= 23 NormRD= 0.000005424633 Uele= -102.211720948990 158 SCF= 24 NormRD= 0.000002081321 Uele= -102.211723528902 159 SCF= 25 NormRD= 0.000001532979 Uele= -102.211721925101 160 SCF= 26 NormRD= 0.000000937273 Uele= -102.211721900045 161 SCF= 27 NormRD= 0.000000481504 Uele= -102.211721951232 162 SCF= 28 NormRD= 0.000000210000 Uele= -102.211721977030 163 SCF= 29 NormRD= 0.000000076920 Uele= -102.211721974471 164 165******************************************************* 166 Total energy (Hartree) at MD = 1 167******************************************************* 168 169 Uele. -102.211721974471 170 171 Ukin. 239.113205414818 172 UH0. -3850.252039905229 173 UH1. 0.207688703928 174 Una. -279.688042060911 175 Unl. 29.776619888216 176 Uxc0. -38.659143047199 177 Uxc1. -38.659143047199 178 Ucore. 3485.697014005274 179 Uhub. 0.000000000000 180 Ucs. 0.000000000000 181 Uzs. 0.000000000000 182 Uzo. 0.000000000000 183 Uef. 0.000000000000 184 UvdW 0.000000000000 185 Utot. -452.463840048302 186 187 Note: 188 189 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 190 191 Uene: band energy 192 Ukin: kinetic energy 193 UH0: electric part of screened Coulomb energy 194 UH1: difference electron-electron Coulomb energy 195 Una: neutral atom potential energy 196 Unl: non-local potential energy 197 Uxc0: exchange-correlation energy for alpha spin 198 Uxc1: exchange-correlation energy for beta spin 199 Ucore: core-core Coulomb energy 200 Uhub: LDA+U energy 201 Ucs: constraint energy for spin orientation 202 Uzs: Zeeman term for spin magnetic moment 203 Uzo: Zeeman term for orbital magnetic moment 204 Uef: electric energy by electric field 205 UvdW: semi-empirical vdW energy 206 207 (see also PRB 72, 045121(2005) for the energy contributions) 208 209 210 211 Chemical potential (Hartree) -0.234375000000 212 213*********************************************************** 214*********************************************************** 215 SCF history at MD= 2 216*********************************************************** 217*********************************************************** 218 219 SCF= 1 NormRD= 1.000000000000 Uele= -102.114059250319 220 SCF= 2 NormRD= 0.061756894790 Uele= -102.172176369479 221 SCF= 3 NormRD= 0.074736030582 Uele= -102.167015802031 222 SCF= 4 NormRD= 0.033024665647 Uele= -102.209281952687 223 SCF= 5 NormRD= 0.005672898276 Uele= -102.197256853673 224 SCF= 6 NormRD= 0.007857023697 Uele= -102.196687666607 225 SCF= 7 NormRD= 0.002478755212 Uele= -102.198859090148 226 SCF= 8 NormRD= 0.001225086311 Uele= -102.198864102391 227 SCF= 9 NormRD= 0.000598292181 Uele= -102.198668534439 228 SCF= 10 NormRD= 0.000063108781 Uele= -102.198687393091 229 SCF= 11 NormRD= 0.000042346022 Uele= -102.198704020368 230 SCF= 12 NormRD= 0.000007335960 Uele= -102.198707420848 231 SCF= 13 NormRD= 0.000006263782 Uele= -102.198707637571 232 SCF= 14 NormRD= 0.000000722154 Uele= -102.198707588856 233 SCF= 15 NormRD= 0.000001713428 Uele= -102.198707588142 234 235******************************************************* 236 Total energy (Hartree) at MD = 2 237******************************************************* 238 239 Uele. -102.198707588142 240 241 Ukin. 239.004947184230 242 UH0. -3849.761414658271 243 UH1. 0.206873066022 244 Una. -279.511859365894 245 Unl. 29.769112797885 246 Uxc0. -38.646597212636 247 Uxc1. -38.646597212636 248 Ucore. 3485.120936484339 249 Uhub. 0.000000000000 250 Ucs. 0.000000000000 251 Uzs. 0.000000000000 252 Uzo. 0.000000000000 253 Uef. 0.000000000000 254 UvdW 0.000000000000 255 Utot. -452.464598916960 256 257 Note: 258 259 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 260 261 Uene: band energy 262 Ukin: kinetic energy 263 UH0: electric part of screened Coulomb energy 264 UH1: difference electron-electron Coulomb energy 265 Una: neutral atom potential energy 266 Unl: non-local potential energy 267 Uxc0: exchange-correlation energy for alpha spin 268 Uxc1: exchange-correlation energy for beta spin 269 Ucore: core-core Coulomb energy 270 Uhub: LDA+U energy 271 Ucs: constraint energy for spin orientation 272 Uzs: Zeeman term for spin magnetic moment 273 Uzo: Zeeman term for orbital magnetic moment 274 Uef: electric energy by electric field 275 UvdW: semi-empirical vdW energy 276 277 (see also PRB 72, 045121(2005) for the energy contributions) 278 279 280 281 Chemical potential (Hartree) -0.234375000000 282 283*********************************************************** 284*********************************************************** 285 SCF history at MD= 3 286*********************************************************** 287*********************************************************** 288 289 SCF= 1 NormRD= 1.000000000000 Uele= -102.181266989033 290 SCF= 2 NormRD= 0.029411551186 Uele= -102.180310526803 291 SCF= 3 NormRD= 0.028793548411 Uele= -102.189880055392 292 SCF= 4 NormRD= 0.021329045822 Uele= -102.183178822881 293 SCF= 5 NormRD= 0.016618531142 Uele= -102.188455701583 294 SCF= 6 NormRD= 0.001270825607 Uele= -102.186728771371 295 SCF= 7 NormRD= 0.000499829271 Uele= -102.187100791443 296 SCF= 8 NormRD= 0.000743939751 Uele= -102.186927355601 297 SCF= 9 NormRD= 0.000179222987 Uele= -102.186887078766 298 SCF= 10 NormRD= 0.000066103717 Uele= -102.186900300949 299 SCF= 11 NormRD= 0.000015313996 Uele= -102.186940014224 300 SCF= 12 NormRD= 0.000014030540 Uele= -102.186935664670 301 SCF= 13 NormRD= 0.000010739357 Uele= -102.186931213763 302 SCF= 14 NormRD= 0.000000552099 Uele= -102.186930656385 303 SCF= 15 NormRD= 0.000000844141 Uele= -102.186930747391 304 SCF= 16 NormRD= 0.000000087669 Uele= -102.186930790451 305 SCF= 17 NormRD= 0.000000163519 Uele= -102.186930769282 306 SCF= 18 NormRD= 0.000000038670 Uele= -102.186930794103 307 SCF= 19 NormRD= 0.000000042837 Uele= -102.186930784172 308 309******************************************************* 310 Total energy (Hartree) at MD = 3 311******************************************************* 312 313 Uele. -102.186930784172 314 315 Ukin. 238.987072729238 316 UH0. -3849.465179498129 317 UH1. 0.206710350307 318 Una. -279.486352429599 319 Unl. 29.768324444917 320 Uxc0. -38.644645831814 321 Uxc1. -38.644645831814 322 Ucore. 3484.813623898129 323 Uhub. 0.000000000000 324 Ucs. 0.000000000000 325 Uzs. 0.000000000000 326 Uzo. 0.000000000000 327 Uef. 0.000000000000 328 UvdW 0.000000000000 329 Utot. -452.465092168766 330 331 Note: 332 333 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 334 335 Uene: band energy 336 Ukin: kinetic energy 337 UH0: electric part of screened Coulomb energy 338 UH1: difference electron-electron Coulomb energy 339 Una: neutral atom potential energy 340 Unl: non-local potential energy 341 Uxc0: exchange-correlation energy for alpha spin 342 Uxc1: exchange-correlation energy for beta spin 343 Ucore: core-core Coulomb energy 344 Uhub: LDA+U energy 345 Ucs: constraint energy for spin orientation 346 Uzs: Zeeman term for spin magnetic moment 347 Uzo: Zeeman term for orbital magnetic moment 348 Uef: electric energy by electric field 349 UvdW: semi-empirical vdW energy 350 351 (see also PRB 72, 045121(2005) for the energy contributions) 352 353 354 355 Chemical potential (Hartree) -0.234375000000 356 357*********************************************************** 358*********************************************************** 359 SCF history at MD= 4 360*********************************************************** 361*********************************************************** 362 363 SCF= 1 NormRD= 1.000000000000 Uele= -102.176873772895 364 SCF= 2 NormRD= 0.002180987623 Uele= -102.176416906523 365 SCF= 3 NormRD= 0.002198572202 Uele= -102.176668672323 366 SCF= 4 NormRD= 0.001676746840 Uele= -102.175949613603 367 SCF= 5 NormRD= 0.001624752222 Uele= -102.176542085391 368 SCF= 6 NormRD= 0.000589007307 Uele= -102.176228572245 369 SCF= 7 NormRD= 0.000300606136 Uele= -102.176389432602 370 SCF= 8 NormRD= 0.000158199342 Uele= -102.176295950185 371 SCF= 9 NormRD= 0.000028278776 Uele= -102.176292674268 372 SCF= 10 NormRD= 0.000021311793 Uele= -102.176295900474 373 SCF= 11 NormRD= 0.000001948727 Uele= -102.176301791649 374 SCF= 12 NormRD= 0.000002137921 Uele= -102.176299954158 375 SCF= 13 NormRD= 0.000001076169 Uele= -102.176299690843 376 SCF= 14 NormRD= 0.000000646223 Uele= -102.176299779727 377 SCF= 15 NormRD= 0.000000039602 Uele= -102.176300049230 378 SCF= 16 NormRD= 0.000000081461 Uele= -102.176300039288 379 380******************************************************* 381 Total energy (Hartree) at MD = 4 382******************************************************* 383 384 Uele. -102.176300039288 385 386 Ukin. 238.955699884295 387 UH0. -3849.165806880328 388 UH1. 0.206458830772 389 Una. -279.437756536334 390 Unl. 29.766509505421 391 Uxc0. -38.641091246741 392 Uxc1. -38.641091246741 393 Ucore. 3484.491581468417 394 Uhub. 0.000000000000 395 Ucs. 0.000000000000 396 Uzs. 0.000000000000 397 Uzo. 0.000000000000 398 Uef. 0.000000000000 399 UvdW 0.000000000000 400 Utot. -452.465496221239 401 402 Note: 403 404 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 405 406 Uene: band energy 407 Ukin: kinetic energy 408 UH0: electric part of screened Coulomb energy 409 UH1: difference electron-electron Coulomb energy 410 Una: neutral atom potential energy 411 Unl: non-local potential energy 412 Uxc0: exchange-correlation energy for alpha spin 413 Uxc1: exchange-correlation energy for beta spin 414 Ucore: core-core Coulomb energy 415 Uhub: LDA+U energy 416 Ucs: constraint energy for spin orientation 417 Uzs: Zeeman term for spin magnetic moment 418 Uzo: Zeeman term for orbital magnetic moment 419 Uef: electric energy by electric field 420 UvdW: semi-empirical vdW energy 421 422 (see also PRB 72, 045121(2005) for the energy contributions) 423 424 425 426 Chemical potential (Hartree) -0.234375000000 427 428*********************************************************** 429*********************************************************** 430 SCF history at MD= 5 431*********************************************************** 432*********************************************************** 433 434 SCF= 1 NormRD= 1.000000000000 Uele= -102.167964593495 435 SCF= 2 NormRD= 0.002532788073 Uele= -102.167001110299 436 SCF= 3 NormRD= 0.002853327488 Uele= -102.167145931538 437 SCF= 4 NormRD= 0.001595486362 Uele= -102.166088873841 438 SCF= 5 NormRD= 0.001718948521 Uele= -102.166759918645 439 SCF= 6 NormRD= 0.000833835417 Uele= -102.166388509992 440 SCF= 7 NormRD= 0.000309068887 Uele= -102.166609023983 441 SCF= 8 NormRD= 0.000180630471 Uele= -102.166500288175 442 SCF= 9 NormRD= 0.000036532240 Uele= -102.166480533394 443 SCF= 10 NormRD= 0.000028453382 Uele= -102.166484915007 444 SCF= 11 NormRD= 0.000002574620 Uele= -102.166493398742 445 SCF= 12 NormRD= 0.000003462734 Uele= -102.166491615798 446 SCF= 13 NormRD= 0.000001865923 Uele= -102.166491111473 447 SCF= 14 NormRD= 0.000000476505 Uele= -102.166491114957 448 449******************************************************* 450 Total energy (Hartree) at MD = 5 451******************************************************* 452 453 Uele. -102.166491114957 454 455 Ukin. 238.930355195372 456 UH0. -3848.898028488917 457 UH1. 0.206256037805 458 Una. -279.398876007419 459 Unl. 29.765146756890 460 Uxc0. -38.638234753370 461 Uxc1. -38.638234753370 462 Ucore. 3484.205783620660 463 Uhub. 0.000000000000 464 Ucs. 0.000000000000 465 Uzs. 0.000000000000 466 Uzo. 0.000000000000 467 Uef. 0.000000000000 468 UvdW 0.000000000000 469 Utot. -452.465832392350 470 471 Note: 472 473 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 474 475 Uene: band energy 476 Ukin: kinetic energy 477 UH0: electric part of screened Coulomb energy 478 UH1: difference electron-electron Coulomb energy 479 Una: neutral atom potential energy 480 Unl: non-local potential energy 481 Uxc0: exchange-correlation energy for alpha spin 482 Uxc1: exchange-correlation energy for beta spin 483 Ucore: core-core Coulomb energy 484 Uhub: LDA+U energy 485 Ucs: constraint energy for spin orientation 486 Uzs: Zeeman term for spin magnetic moment 487 Uzo: Zeeman term for orbital magnetic moment 488 Uef: electric energy by electric field 489 UvdW: semi-empirical vdW energy 490 491 (see also PRB 72, 045121(2005) for the energy contributions) 492 493 494 495 Chemical potential (Hartree) -0.234375000000 496 497*********************************************************** 498*********************************************************** 499 SCF history at MD= 6 500*********************************************************** 501*********************************************************** 502 503 SCF= 1 NormRD= 1.000000000000 Uele= -102.143817426566 504 SCF= 2 NormRD= 0.004939826942 Uele= -102.144109259530 505 SCF= 3 NormRD= 0.005163426723 Uele= -102.144430126997 506 SCF= 4 NormRD= 0.003297221046 Uele= -102.144465490695 507 SCF= 5 NormRD= 0.002705272927 Uele= -102.144754284262 508 SCF= 6 NormRD= 0.000619627684 Uele= -102.144415099023 509 SCF= 7 NormRD= 0.000781563545 Uele= -102.144726417826 510 SCF= 8 NormRD= 0.000427409696 Uele= -102.144490990660 511 SCF= 9 NormRD= 0.000068134481 Uele= -102.144563636354 512 SCF= 10 NormRD= 0.000050437443 Uele= -102.144560071590 513 SCF= 11 NormRD= 0.000004556141 Uele= -102.144557199895 514 SCF= 12 NormRD= 0.000009498962 Uele= -102.144557490184 515 SCF= 13 NormRD= 0.000004379819 Uele= -102.144557742347 516 SCF= 14 NormRD= 0.000000363415 Uele= -102.144557808274 517 SCF= 15 NormRD= 0.000000303579 Uele= -102.144557699756 518 SCF= 16 NormRD= 0.000000065803 Uele= -102.144557701958 519 520******************************************************* 521 Total energy (Hartree) at MD = 6 522******************************************************* 523 524 Uele. -102.144557701958 525 526 Ukin. 238.874451465401 527 UH0. -3848.293806885655 528 UH1. 0.205818709881 529 Una. -279.313018718202 530 Unl. 29.762236264640 531 Uxc0. -38.631939148443 532 Uxc1. -38.631939148443 533 Ucore. 3483.561707860449 534 Uhub. 0.000000000000 535 Ucs. 0.000000000000 536 Uzs. 0.000000000000 537 Uzo. 0.000000000000 538 Uef. 0.000000000000 539 UvdW 0.000000000000 540 Utot. -452.466489600372 541 542 Note: 543 544 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 545 546 Uene: band energy 547 Ukin: kinetic energy 548 UH0: electric part of screened Coulomb energy 549 UH1: difference electron-electron Coulomb energy 550 Una: neutral atom potential energy 551 Unl: non-local potential energy 552 Uxc0: exchange-correlation energy for alpha spin 553 Uxc1: exchange-correlation energy for beta spin 554 Ucore: core-core Coulomb energy 555 Uhub: LDA+U energy 556 Ucs: constraint energy for spin orientation 557 Uzs: Zeeman term for spin magnetic moment 558 Uzo: Zeeman term for orbital magnetic moment 559 Uef: electric energy by electric field 560 UvdW: semi-empirical vdW energy 561 562 (see also PRB 72, 045121(2005) for the energy contributions) 563 564 565 566 Chemical potential (Hartree) -0.234375000000 567 568*********************************************************** 569*********************************************************** 570 SCF history at MD= 7 571*********************************************************** 572*********************************************************** 573 574 SCF= 1 NormRD= 1.000000000000 Uele= -102.126342556396 575 SCF= 2 NormRD= 0.008598131643 Uele= -102.128767464147 576 SCF= 3 NormRD= 0.010012040734 Uele= -102.127199401225 577 SCF= 4 NormRD= 0.004082797936 Uele= -102.129391592463 578 SCF= 5 NormRD= 0.005051788822 Uele= -102.128294785036 579 SCF= 6 NormRD= 0.001983548584 Uele= -102.129049509940 580 SCF= 7 NormRD= 0.000877900914 Uele= -102.128551318996 581 SCF= 8 NormRD= 0.000539854960 Uele= -102.128783438508 582 SCF= 9 NormRD= 0.000070312762 Uele= -102.128769741751 583 SCF= 10 NormRD= 0.000086671231 Uele= -102.128766313236 584 SCF= 11 NormRD= 0.000011824466 Uele= -102.128752510387 585 SCF= 12 NormRD= 0.000016153511 Uele= -102.128755069091 586 SCF= 13 NormRD= 0.000007097648 Uele= -102.128757640008 587 SCF= 14 NormRD= 0.000000900198 Uele= -102.128758429353 588 SCF= 15 NormRD= 0.000000195965 Uele= -102.128757328651 589 SCF= 16 NormRD= 0.000000204467 Uele= -102.128757342965 590 SCF= 17 NormRD= 0.000000157205 Uele= -102.128757381370 591 SCF= 18 NormRD= 0.000000025203 Uele= -102.128757380522 592 593******************************************************* 594 Total energy (Hartree) at MD = 7 595******************************************************* 596 597 Uele. -102.128757380522 598 599 Ukin. 238.830846486606 600 UH0. -3847.826636283235 601 UH1. 0.205488996218 602 Una. -279.245752129341 603 Unl. 29.760039092329 604 Uxc0. -38.627028545630 605 Uxc1. -38.627028545630 606 Ucore. 3483.063157773825 607 Uhub. 0.000000000000 608 Ucs. 0.000000000000 609 Uzs. 0.000000000000 610 Uzo. 0.000000000000 611 Uef. 0.000000000000 612 UvdW 0.000000000000 613 Utot. -452.466913154858 614 615 Note: 616 617 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 618 619 Uene: band energy 620 Ukin: kinetic energy 621 UH0: electric part of screened Coulomb energy 622 UH1: difference electron-electron Coulomb energy 623 Una: neutral atom potential energy 624 Unl: non-local potential energy 625 Uxc0: exchange-correlation energy for alpha spin 626 Uxc1: exchange-correlation energy for beta spin 627 Ucore: core-core Coulomb energy 628 Uhub: LDA+U energy 629 Ucs: constraint energy for spin orientation 630 Uzs: Zeeman term for spin magnetic moment 631 Uzo: Zeeman term for orbital magnetic moment 632 Uef: electric energy by electric field 633 UvdW: semi-empirical vdW energy 634 635 (see also PRB 72, 045121(2005) for the energy contributions) 636 637 638 639 Chemical potential (Hartree) -0.234375000000 640 641*********************************************************** 642*********************************************************** 643 SCF history at MD= 8 644*********************************************************** 645*********************************************************** 646 647 SCF= 1 NormRD= 1.000000000000 Uele= -102.126640572829 648 SCF= 2 NormRD= 0.010991831712 Uele= -102.120278547568 649 SCF= 3 NormRD= 0.013114809988 Uele= -102.121945549684 650 SCF= 4 NormRD= 0.005527260801 Uele= -102.116891440100 651 SCF= 5 NormRD= 0.005644602157 Uele= -102.119157407512 652 SCF= 6 NormRD= 0.002028041514 Uele= -102.118366890642 653 SCF= 7 NormRD= 0.001017170385 Uele= -102.118505754612 654 SCF= 8 NormRD= 0.000359137792 Uele= -102.118282207952 655 SCF= 9 NormRD= 0.000108933672 Uele= -102.118234811396 656 SCF= 10 NormRD= 0.000098379090 Uele= -102.118281189910 657 SCF= 11 NormRD= 0.000013500903 Uele= -102.118293923742 658 SCF= 12 NormRD= 0.000010817659 Uele= -102.118284772541 659 SCF= 13 NormRD= 0.000004029052 Uele= -102.118283236923 660 SCF= 14 NormRD= 0.000003281185 Uele= -102.118283174201 661 SCF= 15 NormRD= 0.000000126853 Uele= -102.118283911625 662 SCF= 16 NormRD= 0.000000290849 Uele= -102.118283891160 663 SCF= 17 NormRD= 0.000000089259 Uele= -102.118283879039 664 SCF= 18 NormRD= 0.000000055462 Uele= -102.118283879288 665 666******************************************************* 667 Total energy (Hartree) at MD = 8 668******************************************************* 669 670 Uele. -102.118283879288 671 672 Ukin. 238.807655343762 673 UH0. -3847.492805890161 674 UH1. 0.205317785809 675 Una. -279.211041920968 676 Unl. 29.759112369208 677 Uxc0. -38.624465354869 678 Uxc1. -38.624465354869 679 Ucore. 3482.713505800818 680 Uhub. 0.000000000000 681 Ucs. 0.000000000000 682 Uzs. 0.000000000000 683 Uzo. 0.000000000000 684 Uef. 0.000000000000 685 UvdW 0.000000000000 686 Utot. -452.467187221269 687 688 Note: 689 690 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 691 692 Uene: band energy 693 Ukin: kinetic energy 694 UH0: electric part of screened Coulomb energy 695 UH1: difference electron-electron Coulomb energy 696 Una: neutral atom potential energy 697 Unl: non-local potential energy 698 Uxc0: exchange-correlation energy for alpha spin 699 Uxc1: exchange-correlation energy for beta spin 700 Ucore: core-core Coulomb energy 701 Uhub: LDA+U energy 702 Ucs: constraint energy for spin orientation 703 Uzs: Zeeman term for spin magnetic moment 704 Uzo: Zeeman term for orbital magnetic moment 705 Uef: electric energy by electric field 706 UvdW: semi-empirical vdW energy 707 708 (see also PRB 72, 045121(2005) for the energy contributions) 709 710 711 712 Chemical potential (Hartree) -0.234375000000 713 714*********************************************************** 715*********************************************************** 716 SCF history at MD= 9 717*********************************************************** 718*********************************************************** 719 720 SCF= 1 NormRD= 1.000000000000 Uele= -102.101900302451 721 SCF= 2 NormRD= 0.016177674612 Uele= -102.109805189011 722 SCF= 3 NormRD= 0.019852948270 Uele= -102.106523782517 723 SCF= 4 NormRD= 0.007305393181 Uele= -102.112927698769 724 SCF= 5 NormRD= 0.009304511077 Uele= -102.110905026946 725 SCF= 6 NormRD= 0.003423701823 Uele= -102.111581512093 726 SCF= 7 NormRD= 0.001748305362 Uele= -102.111032014436 727 SCF= 8 NormRD= 0.000704495928 Uele= -102.111508977457 728 SCF= 9 NormRD= 0.000130987542 Uele= -102.111523722592 729 SCF= 10 NormRD= 0.000131319923 Uele= -102.111485028693 730 SCF= 11 NormRD= 0.000018423307 Uele= -102.111459925062 731 SCF= 12 NormRD= 0.000025685093 Uele= -102.111469319807 732 SCF= 13 NormRD= 0.000012049016 Uele= -102.111473176074 733 SCF= 14 NormRD= 0.000002164604 Uele= -102.111473643949 734 SCF= 15 NormRD= 0.000000216525 Uele= -102.111472427475 735 SCF= 16 NormRD= 0.000000566282 Uele= -102.111472411374 736 SCF= 17 NormRD= 0.000000140746 Uele= -102.111472397034 737 SCF= 18 NormRD= 0.000000061766 Uele= -102.111472395151 738 739******************************************************* 740 Total energy (Hartree) at MD = 9 741******************************************************* 742 743 Uele. -102.111472395151 744 745 Ukin. 238.777372206055 746 UH0. -3847.218139206799 747 UH1. 0.205102219323 748 Una. -279.163478585999 749 Unl. 29.757486774765 750 Uxc0. -38.621040113603 751 Uxc1. -38.621040113603 752 Ucore. 3482.416360800854 753 Uhub. 0.000000000000 754 Ucs. 0.000000000000 755 Uzs. 0.000000000000 756 Uzo. 0.000000000000 757 Uef. 0.000000000000 758 UvdW 0.000000000000 759 Utot. -452.467376019007 760 761 Note: 762 763 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 764 765 Uene: band energy 766 Ukin: kinetic energy 767 UH0: electric part of screened Coulomb energy 768 UH1: difference electron-electron Coulomb energy 769 Una: neutral atom potential energy 770 Unl: non-local potential energy 771 Uxc0: exchange-correlation energy for alpha spin 772 Uxc1: exchange-correlation energy for beta spin 773 Ucore: core-core Coulomb energy 774 Uhub: LDA+U energy 775 Ucs: constraint energy for spin orientation 776 Uzs: Zeeman term for spin magnetic moment 777 Uzo: Zeeman term for orbital magnetic moment 778 Uef: electric energy by electric field 779 UvdW: semi-empirical vdW energy 780 781 (see also PRB 72, 045121(2005) for the energy contributions) 782 783 784 785 Chemical potential (Hartree) -0.234375000000 786 787*********************************************************** 788*********************************************************** 789 SCF history at MD=10 790*********************************************************** 791*********************************************************** 792 793 SCF= 1 NormRD= 1.000000000000 Uele= -102.130698851689 794 SCF= 2 NormRD= 0.031379049177 Uele= -102.109459342514 795 SCF= 3 NormRD= 0.036803249195 Uele= -102.112879509439 796 SCF= 4 NormRD= 0.016811033281 Uele= -102.096334054643 797 SCF= 5 NormRD= 0.015015822256 Uele= -102.103047740793 798 SCF= 6 NormRD= 0.006068282233 Uele= -102.101387460587 799 SCF= 7 NormRD= 0.003649277147 Uele= -102.102451427148 800 SCF= 8 NormRD= 0.001174469434 Uele= -102.101246002031 801 SCF= 9 NormRD= 0.000316359758 Uele= -102.101164735351 802 SCF= 10 NormRD= 0.000268572179 Uele= -102.101205828059 803 SCF= 11 NormRD= 0.000032397316 Uele= -102.101247104836 804 SCF= 12 NormRD= 0.000058186983 Uele= -102.101243141949 805 SCF= 13 NormRD= 0.000021719671 Uele= -102.101236648011 806 SCF= 14 NormRD= 0.000002258192 Uele= -102.101235093025 807 SCF= 15 NormRD= 0.000000779082 Uele= -102.101236042596 808 SCF= 16 NormRD= 0.000000978112 Uele= -102.101236072849 809 SCF= 17 NormRD= 0.000000463405 Uele= -102.101236106426 810 SCF= 18 NormRD= 0.000000103927 Uele= -102.101236131956 811 SCF= 19 NormRD= 0.000000046196 Uele= -102.101236144826 812 SCF= 20 NormRD= 0.000000023908 Uele= -102.101236136500 813 814******************************************************* 815 Total energy (Hartree) at MD =10 816******************************************************* 817 818 Uele. -102.101236136500 819 820 Ukin. 238.797340150783 821 UH0. -3875.209858472245 822 UH1. 0.205278542646 823 Una. -279.201904081037 824 Unl. 29.760058339787 825 Uxc0. -38.623598749058 826 Uxc1. -38.623598749058 827 Ucore. 3510.428814655833 828 Uhub. 0.000000000000 829 Ucs. 0.000000000000 830 Uzs. 0.000000000000 831 Uzo. 0.000000000000 832 Uef. 0.000000000000 833 UvdW 0.000000000000 834 Utot. -452.467468362350 835 836 Note: 837 838 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 839 840 Uene: band energy 841 Ukin: kinetic energy 842 UH0: electric part of screened Coulomb energy 843 UH1: difference electron-electron Coulomb energy 844 Una: neutral atom potential energy 845 Unl: non-local potential energy 846 Uxc0: exchange-correlation energy for alpha spin 847 Uxc1: exchange-correlation energy for beta spin 848 Ucore: core-core Coulomb energy 849 Uhub: LDA+U energy 850 Ucs: constraint energy for spin orientation 851 Uzs: Zeeman term for spin magnetic moment 852 Uzo: Zeeman term for orbital magnetic moment 853 Uef: electric energy by electric field 854 UvdW: semi-empirical vdW energy 855 856 (see also PRB 72, 045121(2005) for the energy contributions) 857 858 859 860 Chemical potential (Hartree) -0.234375000000 861 862*********************************************************** 863*********************************************************** 864 SCF history at MD=11 865*********************************************************** 866*********************************************************** 867 868 SCF= 1 NormRD= 1.000000000000 Uele= -102.100309654254 869 SCF= 2 NormRD= 0.002345147409 Uele= -102.101181873165 870 SCF= 3 NormRD= 0.002631140278 Uele= -102.100589659833 871 SCF= 4 NormRD= 0.001446416501 Uele= -102.101557168746 872 SCF= 5 NormRD= 0.001584393695 Uele= -102.101157844855 873 SCF= 6 NormRD= 0.000361379938 Uele= -102.101205170399 874 SCF= 7 NormRD= 0.000487855397 Uele= -102.101168906213 875 SCF= 8 NormRD= 0.000107586006 Uele= -102.101244259935 876 SCF= 9 NormRD= 0.000022550528 Uele= -102.101236498406 877 SCF= 10 NormRD= 0.000007694580 Uele= -102.101230489065 878 SCF= 11 NormRD= 0.000003411042 Uele= -102.101231024001 879 SCF= 12 NormRD= 0.000001598126 Uele= -102.101232896624 880 SCF= 13 NormRD= 0.000001018602 Uele= -102.101232906252 881 882******************************************************* 883 Total energy (Hartree) at MD =11 884******************************************************* 885 886 Uele. -102.101232906252 887 888 Ukin. 238.782653102180 889 UH0. -3875.174859369156 890 UH1. 0.205168845827 891 Una. -279.177549038117 892 Unl. 29.758997377468 893 Uxc0. -38.621897424077 894 Uxc1. -38.621897424077 895 Ucore. 3510.381813245745 896 Uhub. 0.000000000000 897 Ucs. 0.000000000000 898 Uzs. 0.000000000000 899 Uzo. 0.000000000000 900 Uef. 0.000000000000 901 UvdW 0.000000000000 902 Utot. -452.467570684208 903 904 Note: 905 906 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 907 908 Uene: band energy 909 Ukin: kinetic energy 910 UH0: electric part of screened Coulomb energy 911 UH1: difference electron-electron Coulomb energy 912 Una: neutral atom potential energy 913 Unl: non-local potential energy 914 Uxc0: exchange-correlation energy for alpha spin 915 Uxc1: exchange-correlation energy for beta spin 916 Ucore: core-core Coulomb energy 917 Uhub: LDA+U energy 918 Ucs: constraint energy for spin orientation 919 Uzs: Zeeman term for spin magnetic moment 920 Uzo: Zeeman term for orbital magnetic moment 921 Uef: electric energy by electric field 922 UvdW: semi-empirical vdW energy 923 924 (see also PRB 72, 045121(2005) for the energy contributions) 925 926 927 928 Chemical potential (Hartree) -0.234375000000 929 930*********************************************************** 931*********************************************************** 932 SCF history at MD=12 933*********************************************************** 934*********************************************************** 935 936 SCF= 1 NormRD= 1.000000000000 Uele= -102.102487774422 937 SCF= 2 NormRD= 0.001634967484 Uele= -102.101535418679 938 SCF= 3 NormRD= 0.002243967452 Uele= -102.101884451669 939 SCF= 4 NormRD= 0.000451294923 Uele= -102.101057967898 940 SCF= 5 NormRD= 0.000897533425 Uele= -102.101430030311 941 SCF= 6 NormRD= 0.000221501091 Uele= -102.101350225722 942 SCF= 7 NormRD= 0.000151674272 Uele= -102.101339333513 943 SCF= 8 NormRD= 0.000014703021 Uele= -102.101270395437 944 SCF= 9 NormRD= 0.000019107769 Uele= -102.101271511229 945 SCF= 10 NormRD= 0.000003961837 Uele= -102.101275190347 946 SCF= 11 NormRD= 0.000002062996 Uele= -102.101275201690 947 SCF= 12 NormRD= 0.000001156252 Uele= -102.101274983028 948 SCF= 13 NormRD= 0.000000358135 Uele= -102.101274772029 949 SCF= 14 NormRD= 0.000000112483 Uele= -102.101274752968 950 SCF= 15 NormRD= 0.000000106772 Uele= -102.101274753940 951 952******************************************************* 953 Total energy (Hartree) at MD =12 954******************************************************* 955 956 Uele. -102.101274753940 957 958 Ukin. 238.748648178717 959 UH0. -3846.728065004130 960 UH1. 0.204920822440 961 Una. -279.121181727984 962 Unl. 29.756543472850 963 Uxc0. -38.617947031113 964 Uxc1. -38.617947031113 965 Ucore. 3481.907341743593 966 Uhub. 0.000000000000 967 Ucs. 0.000000000000 968 Uzs. 0.000000000000 969 Uzo. 0.000000000000 970 Uef. 0.000000000000 971 UvdW 0.000000000000 972 Utot. -452.467686576741 973 974 Note: 975 976 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 977 978 Uene: band energy 979 Ukin: kinetic energy 980 UH0: electric part of screened Coulomb energy 981 UH1: difference electron-electron Coulomb energy 982 Una: neutral atom potential energy 983 Unl: non-local potential energy 984 Uxc0: exchange-correlation energy for alpha spin 985 Uxc1: exchange-correlation energy for beta spin 986 Ucore: core-core Coulomb energy 987 Uhub: LDA+U energy 988 Ucs: constraint energy for spin orientation 989 Uzs: Zeeman term for spin magnetic moment 990 Uzo: Zeeman term for orbital magnetic moment 991 Uef: electric energy by electric field 992 UvdW: semi-empirical vdW energy 993 994 (see also PRB 72, 045121(2005) for the energy contributions) 995 996 997 998 Chemical potential (Hartree) -0.234375000000 999 1000*********************************************************** 1001*********************************************************** 1002 SCF history at MD=13 1003*********************************************************** 1004*********************************************************** 1005 1006 SCF= 1 NormRD= 1.000000000000 Uele= -102.101675490660 1007 SCF= 2 NormRD= 0.001013255704 Uele= -102.101284338665 1008 SCF= 3 NormRD= 0.001449322571 Uele= -102.101581726244 1009 SCF= 4 NormRD= 0.000145291180 Uele= -102.101247487050 1010 SCF= 5 NormRD= 0.000471029986 Uele= -102.101385969338 1011 SCF= 6 NormRD= 0.000063404107 Uele= -102.101333758453 1012 SCF= 7 NormRD= 0.000042767455 Uele= -102.101328192713 1013 SCF= 8 NormRD= 0.000014314082 Uele= -102.101304724659 1014 SCF= 9 NormRD= 0.000003828380 Uele= -102.101304260019 1015 SCF= 10 NormRD= 0.000005294035 Uele= -102.101305298725 1016 SCF= 11 NormRD= 0.000001997126 Uele= -102.101305987454 1017 SCF= 12 NormRD= 0.000000215633 Uele= -102.101306101150 1018 SCF= 13 NormRD= 0.000000165800 Uele= -102.101305994670 1019 SCF= 14 NormRD= 0.000000046702 Uele= -102.101305992381 1020 1021******************************************************* 1022 Total energy (Hartree) at MD =13 1023******************************************************* 1024 1025 Uele. -102.101305992381 1026 1027 Ukin. 238.749365051280 1028 UH0. -3846.734828903819 1029 UH1. 0.204924978544 1030 Una. -279.122288212125 1031 Unl. 29.756577747221 1032 Uxc0. -38.618024716991 1033 Uxc1. -38.618024716991 1034 Ucore. 3481.914617452965 1035 Uhub. 0.000000000000 1036 Ucs. 0.000000000000 1037 Uzs. 0.000000000000 1038 Uzo. 0.000000000000 1039 Uef. 0.000000000000 1040 UvdW 0.000000000000 1041 Utot. -452.467681319915 1042 1043 Note: 1044 1045 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1046 1047 Uene: band energy 1048 Ukin: kinetic energy 1049 UH0: electric part of screened Coulomb energy 1050 UH1: difference electron-electron Coulomb energy 1051 Una: neutral atom potential energy 1052 Unl: non-local potential energy 1053 Uxc0: exchange-correlation energy for alpha spin 1054 Uxc1: exchange-correlation energy for beta spin 1055 Ucore: core-core Coulomb energy 1056 Uhub: LDA+U energy 1057 Ucs: constraint energy for spin orientation 1058 Uzs: Zeeman term for spin magnetic moment 1059 Uzo: Zeeman term for orbital magnetic moment 1060 Uef: electric energy by electric field 1061 UvdW: semi-empirical vdW energy 1062 1063 (see also PRB 72, 045121(2005) for the energy contributions) 1064 1065 1066 1067 Chemical potential (Hartree) -0.234375000000 1068 1069*********************************************************** 1070*********************************************************** 1071 SCF history at MD=14 1072*********************************************************** 1073*********************************************************** 1074 1075 SCF= 1 NormRD= 1.000000000000 Uele= -102.097186817894 1076 SCF= 2 NormRD= 0.026143484782 Uele= -102.100076125998 1077 SCF= 3 NormRD= 0.016121336993 Uele= -102.099943777119 1078 SCF= 4 NormRD= 0.018079741271 Uele= -102.102831522943 1079 SCF= 5 NormRD= 0.021494379523 Uele= -102.098145869115 1080 SCF= 6 NormRD= 0.002863102480 Uele= -102.100342130027 1081 SCF= 7 NormRD= 0.003560151148 Uele= -102.100236257656 1082 SCF= 8 NormRD= 0.000785160777 Uele= -102.100671005103 1083 SCF= 9 NormRD= 0.000617361676 Uele= -102.100392509234 1084 SCF= 10 NormRD= 0.000172493823 Uele= -102.100429847436 1085 SCF= 11 NormRD= 0.000016942162 Uele= -102.100399521915 1086 SCF= 12 NormRD= 0.000037210917 Uele= -102.100409454960 1087 SCF= 13 NormRD= 0.000017320741 Uele= -102.100411160394 1088 SCF= 14 NormRD= 0.000004578906 Uele= -102.100410609480 1089 SCF= 15 NormRD= 0.000000991121 Uele= -102.100408436783 1090 SCF= 16 NormRD= 0.000001636455 Uele= -102.100408723064 1091 SCF= 17 NormRD= 0.000000179121 Uele= -102.100408919976 1092 SCF= 18 NormRD= 0.000000129609 Uele= -102.100408911598 1093 1094******************************************************* 1095 Total energy (Hartree) at MD =14 1096******************************************************* 1097 1098 Uele. -102.100408911598 1099 1100 Ukin. 238.742143323139 1101 UH0. -3903.335894928664 1102 UH1. 0.204903783099 1103 Una. -279.112701469813 1104 Unl. 29.756549417290 1105 Uxc0. -38.617353949039 1106 Uxc1. -38.617353949039 1107 Ucore. 3538.511905336293 1108 Uhub. 0.000000000000 1109 Ucs. 0.000000000000 1110 Uzs. 0.000000000000 1111 Uzo. 0.000000000000 1112 Uef. 0.000000000000 1113 UvdW 0.000000000000 1114 Utot. -452.467802436734 1115 1116 Note: 1117 1118 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1119 1120 Uene: band energy 1121 Ukin: kinetic energy 1122 UH0: electric part of screened Coulomb energy 1123 UH1: difference electron-electron Coulomb energy 1124 Una: neutral atom potential energy 1125 Unl: non-local potential energy 1126 Uxc0: exchange-correlation energy for alpha spin 1127 Uxc1: exchange-correlation energy for beta spin 1128 Ucore: core-core Coulomb energy 1129 Uhub: LDA+U energy 1130 Ucs: constraint energy for spin orientation 1131 Uzs: Zeeman term for spin magnetic moment 1132 Uzo: Zeeman term for orbital magnetic moment 1133 Uef: electric energy by electric field 1134 UvdW: semi-empirical vdW energy 1135 1136 (see also PRB 72, 045121(2005) for the energy contributions) 1137 1138 1139 1140 Chemical potential (Hartree) -0.234375000000 1141 1142*********************************************************** 1143*********************************************************** 1144 SCF history at MD=15 1145*********************************************************** 1146*********************************************************** 1147 1148 SCF= 1 NormRD= 1.000000000000 Uele= -102.098720564281 1149 SCF= 2 NormRD= 0.001343712840 Uele= -102.099467312239 1150 SCF= 3 NormRD= 0.001264422850 Uele= -102.099668809804 1151 SCF= 4 NormRD= 0.001231064524 Uele= -102.100312962055 1152 SCF= 5 NormRD= 0.001034905662 Uele= -102.099826299826 1153 SCF= 6 NormRD= 0.000316358046 Uele= -102.100080471162 1154 SCF= 7 NormRD= 0.000256229117 Uele= -102.099977867711 1155 SCF= 8 NormRD= 0.000058803478 Uele= -102.100070874404 1156 SCF= 9 NormRD= 0.000019508479 Uele= -102.100073780145 1157 SCF= 10 NormRD= 0.000013878933 Uele= -102.100066167018 1158 SCF= 11 NormRD= 0.000001823757 Uele= -102.100064745066 1159 SCF= 12 NormRD= 0.000004493046 Uele= -102.100065771744 1160 SCF= 13 NormRD= 0.000000231134 Uele= -102.100066183391 1161 SCF= 14 NormRD= 0.000000355947 Uele= -102.100066052471 1162 SCF= 15 NormRD= 0.000000092792 Uele= -102.100066011224 1163 SCF= 16 NormRD= 0.000000077776 Uele= -102.100066014731 1164 1165******************************************************* 1166 Total energy (Hartree) at MD =15 1167******************************************************* 1168 1169 Uele. -102.100066014731 1170 1171 Ukin. 238.737262939766 1172 UH0. -3932.069894117522 1173 UH1. 0.204887328214 1174 Una. -279.105913726817 1175 Unl. 29.756462932735 1176 Uxc0. -38.616883361827 1177 Uxc1. -38.616883361827 1178 Ucore. 3567.243107646522 1179 Uhub. 0.000000000000 1180 Ucs. 0.000000000000 1181 Uzs. 0.000000000000 1182 Uzo. 0.000000000000 1183 Uef. 0.000000000000 1184 UvdW 0.000000000000 1185 Utot. -452.467853720756 1186 1187 Note: 1188 1189 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1190 1191 Uene: band energy 1192 Ukin: kinetic energy 1193 UH0: electric part of screened Coulomb energy 1194 UH1: difference electron-electron Coulomb energy 1195 Una: neutral atom potential energy 1196 Unl: non-local potential energy 1197 Uxc0: exchange-correlation energy for alpha spin 1198 Uxc1: exchange-correlation energy for beta spin 1199 Ucore: core-core Coulomb energy 1200 Uhub: LDA+U energy 1201 Ucs: constraint energy for spin orientation 1202 Uzs: Zeeman term for spin magnetic moment 1203 Uzo: Zeeman term for orbital magnetic moment 1204 Uef: electric energy by electric field 1205 UvdW: semi-empirical vdW energy 1206 1207 (see also PRB 72, 045121(2005) for the energy contributions) 1208 1209 1210 1211 Chemical potential (Hartree) -0.234375000000 1212 1213*********************************************************** 1214*********************************************************** 1215 SCF history at MD=16 1216*********************************************************** 1217*********************************************************** 1218 1219 SCF= 1 NormRD= 1.000000000000 Uele= -102.100315878748 1220 SCF= 2 NormRD= 0.000529802936 Uele= -102.100316952635 1221 SCF= 3 NormRD= 0.000550703061 Uele= -102.100136229535 1222 SCF= 4 NormRD= 0.000427521157 Uele= -102.100235479717 1223 SCF= 5 NormRD= 0.000516597368 Uele= -102.100142756918 1224 SCF= 6 NormRD= 0.000097364379 Uele= -102.100193712910 1225 SCF= 7 NormRD= 0.000050344974 Uele= -102.100179330618 1226 SCF= 8 NormRD= 0.000032012905 Uele= -102.100177947546 1227 SCF= 9 NormRD= 0.000004822581 Uele= -102.100174338874 1228 SCF= 10 NormRD= 0.000003952227 Uele= -102.100176298111 1229 SCF= 11 NormRD= 0.000001668374 Uele= -102.100176880060 1230 SCF= 12 NormRD= 0.000000742783 Uele= -102.100176845690 1231 SCF= 13 NormRD= 0.000000454337 Uele= -102.100176716947 1232 SCF= 14 NormRD= 0.000000039979 Uele= -102.100176626566 1233 SCF= 15 NormRD= 0.000000029571 Uele= -102.100176671624 1234 SCF= 16 NormRD= 0.000000033032 Uele= -102.100176680665 1235 1236******************************************************* 1237 Total energy (Hartree) at MD =16 1238******************************************************* 1239 1240 Uele. -102.100176680665 1241 1242 Ukin. 238.736182700010 1243 UH0. -3932.066549321820 1244 UH1. 0.204882903402 1245 Una. -279.104256522179 1246 Unl. 29.756403036934 1247 Uxc0. -38.616772820014 1248 Uxc1. -38.616772820014 1249 Ucore. 3567.239021158967 1250 Uhub. 0.000000000000 1251 Ucs. 0.000000000000 1252 Uzs. 0.000000000000 1253 Uzo. 0.000000000000 1254 Uef. 0.000000000000 1255 UvdW 0.000000000000 1256 Utot. -452.467861684714 1257 1258 Note: 1259 1260 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1261 1262 Uene: band energy 1263 Ukin: kinetic energy 1264 UH0: electric part of screened Coulomb energy 1265 UH1: difference electron-electron Coulomb energy 1266 Una: neutral atom potential energy 1267 Unl: non-local potential energy 1268 Uxc0: exchange-correlation energy for alpha spin 1269 Uxc1: exchange-correlation energy for beta spin 1270 Ucore: core-core Coulomb energy 1271 Uhub: LDA+U energy 1272 Ucs: constraint energy for spin orientation 1273 Uzs: Zeeman term for spin magnetic moment 1274 Uzo: Zeeman term for orbital magnetic moment 1275 Uef: electric energy by electric field 1276 UvdW: semi-empirical vdW energy 1277 1278 (see also PRB 72, 045121(2005) for the energy contributions) 1279 1280 1281 1282 Chemical potential (Hartree) -0.234375000000 1283 1284*********************************************************** 1285*********************************************************** 1286 SCF history at MD=17 1287*********************************************************** 1288*********************************************************** 1289 1290 SCF= 1 NormRD= 1.000000000000 Uele= -102.101869258393 1291 SCF= 2 NormRD= 0.001042331485 Uele= -102.101181227171 1292 SCF= 3 NormRD= 0.001308519964 Uele= -102.101326327086 1293 SCF= 4 NormRD= 0.000523070044 Uele= -102.100717005938 1294 SCF= 5 NormRD= 0.000637835344 Uele= -102.101008599783 1295 SCF= 6 NormRD= 0.000169369308 Uele= -102.100944264589 1296 SCF= 7 NormRD= 0.000115686508 Uele= -102.100945916866 1297 SCF= 8 NormRD= 0.000039863912 Uele= -102.100905409324 1298 SCF= 9 NormRD= 0.000010311358 Uele= -102.100905127502 1299 SCF= 10 NormRD= 0.000007943697 Uele= -102.100910368818 1300 SCF= 11 NormRD= 0.000002368420 Uele= -102.100911667688 1301 SCF= 12 NormRD= 0.000002824752 Uele= -102.100911311201 1302 SCF= 13 NormRD= 0.000000181342 Uele= -102.100910652752 1303 SCF= 14 NormRD= 0.000000309728 Uele= -102.100910675284 1304 SCF= 15 NormRD= 0.000000063480 Uele= -102.100910712768 1305 SCF= 16 NormRD= 0.000000040685 Uele= -102.100910708448 1306 1307******************************************************* 1308 Total energy (Hartree) at MD =17 1309******************************************************* 1310 1311 Uele. -102.100910708448 1312 1313 Ukin. 238.731221221481 1314 UH0. -3932.053343822872 1315 UH1. 0.204865736640 1316 Una. -279.096692867030 1317 Unl. 29.756134323643 1318 Uxc0. -38.616275389209 1319 Uxc1. -38.616275389209 1320 Ucore. 3567.222471393120 1321 Uhub. 0.000000000000 1322 Ucs. 0.000000000000 1323 Uzs. 0.000000000000 1324 Uzo. 0.000000000000 1325 Uef. 0.000000000000 1326 UvdW 0.000000000000 1327 Utot. -452.467894793435 1328 1329 Note: 1330 1331 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1332 1333 Uene: band energy 1334 Ukin: kinetic energy 1335 UH0: electric part of screened Coulomb energy 1336 UH1: difference electron-electron Coulomb energy 1337 Una: neutral atom potential energy 1338 Unl: non-local potential energy 1339 Uxc0: exchange-correlation energy for alpha spin 1340 Uxc1: exchange-correlation energy for beta spin 1341 Ucore: core-core Coulomb energy 1342 Uhub: LDA+U energy 1343 Ucs: constraint energy for spin orientation 1344 Uzs: Zeeman term for spin magnetic moment 1345 Uzo: Zeeman term for orbital magnetic moment 1346 Uef: electric energy by electric field 1347 UvdW: semi-empirical vdW energy 1348 1349 (see also PRB 72, 045121(2005) for the energy contributions) 1350 1351 1352 1353 Chemical potential (Hartree) -0.234375000000 1354 1355*********************************************************** 1356*********************************************************** 1357 SCF history at MD=18 1358*********************************************************** 1359*********************************************************** 1360 1361 SCF= 1 NormRD= 1.000000000000 Uele= -102.101435703962 1362 SCF= 2 NormRD= 0.002187233119 Uele= -102.101413658373 1363 SCF= 3 NormRD= 0.001318304669 Uele= -102.101315876552 1364 SCF= 4 NormRD= 0.002531060471 Uele= -102.101468883506 1365 SCF= 5 NormRD= 0.001741544406 Uele= -102.101241081001 1366 SCF= 6 NormRD= 0.000222619298 Uele= -102.101267355195 1367 SCF= 7 NormRD= 0.000249137385 Uele= -102.101287920033 1368 SCF= 8 NormRD= 0.000024937280 Uele= -102.101287648184 1369 SCF= 9 NormRD= 0.000045226183 Uele= -102.101269844351 1370 SCF= 10 NormRD= 0.000003709037 Uele= -102.101279599629 1371 SCF= 11 NormRD= 0.000007000205 Uele= -102.101280838142 1372 SCF= 12 NormRD= 0.000004140133 Uele= -102.101280344327 1373 SCF= 13 NormRD= 0.000000657409 Uele= -102.101280870006 1374 SCF= 14 NormRD= 0.000000507211 Uele= -102.101280545499 1375 SCF= 15 NormRD= 0.000000114316 Uele= -102.101280460076 1376 SCF= 16 NormRD= 0.000000135867 Uele= -102.101280463230 1377 1378******************************************************* 1379 Total energy (Hartree) at MD =18 1380******************************************************* 1381 1382 Uele. -102.101280463230 1383 1384 Ukin. 238.731405104087 1385 UH0. -3932.059075406762 1386 UH1. 0.204871629771 1387 Una. -279.097009222805 1388 Unl. 29.756132533955 1389 Uxc0. -38.616313001527 1390 Uxc1. -38.616313001527 1391 Ucore. 3567.228400551492 1392 Uhub. 0.000000000000 1393 Ucs. 0.000000000000 1394 Uzs. 0.000000000000 1395 Uzo. 0.000000000000 1396 Uef. 0.000000000000 1397 UvdW 0.000000000000 1398 Utot. -452.467900813316 1399 1400 Note: 1401 1402 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1403 1404 Uene: band energy 1405 Ukin: kinetic energy 1406 UH0: electric part of screened Coulomb energy 1407 UH1: difference electron-electron Coulomb energy 1408 Una: neutral atom potential energy 1409 Unl: non-local potential energy 1410 Uxc0: exchange-correlation energy for alpha spin 1411 Uxc1: exchange-correlation energy for beta spin 1412 Ucore: core-core Coulomb energy 1413 Uhub: LDA+U energy 1414 Ucs: constraint energy for spin orientation 1415 Uzs: Zeeman term for spin magnetic moment 1416 Uzo: Zeeman term for orbital magnetic moment 1417 Uef: electric energy by electric field 1418 UvdW: semi-empirical vdW energy 1419 1420 (see also PRB 72, 045121(2005) for the energy contributions) 1421 1422 1423 1424 Chemical potential (Hartree) -0.234375000000 1425 1426*********************************************************** 1427*********************************************************** 1428 SCF history at MD=19 1429*********************************************************** 1430*********************************************************** 1431 1432 SCF= 1 NormRD= 1.000000000000 Uele= -102.102095748890 1433 SCF= 2 NormRD= 0.000522233783 Uele= -102.102246832017 1434 SCF= 3 NormRD= 0.000481439840 Uele= -102.102143253077 1435 SCF= 4 NormRD= 0.000625985507 Uele= -102.102345379080 1436 SCF= 5 NormRD= 0.000163079318 Uele= -102.102180228191 1437 SCF= 6 NormRD= 0.000063610410 Uele= -102.102196637497 1438 SCF= 7 NormRD= 0.000037436798 Uele= -102.102205103786 1439 SCF= 8 NormRD= 0.000016705068 Uele= -102.102206771050 1440 SCF= 9 NormRD= 0.000009174320 Uele= -102.102205527825 1441 SCF= 10 NormRD= 0.000004196623 Uele= -102.102203677586 1442 SCF= 11 NormRD= 0.000001874285 Uele= -102.102204198865 1443 SCF= 12 NormRD= 0.000001373632 Uele= -102.102204537820 1444 SCF= 13 NormRD= 0.000000159688 Uele= -102.102204776953 1445 SCF= 14 NormRD= 0.000000145233 Uele= -102.102204709547 1446 SCF= 15 NormRD= 0.000000045892 Uele= -102.102204646837 1447 SCF= 16 NormRD= 0.000000033008 Uele= -102.102204650725 1448 1449******************************************************* 1450 Total energy (Hartree) at MD =19 1451******************************************************* 1452 1453 Uele. -102.102204650725 1454 1455 Ukin. 238.730755458661 1456 UH0. -3932.070262491272 1457 UH1. 0.204881343463 1458 Una. -279.096095845946 1459 Unl. 29.756075251851 1460 Uxc0. -38.616292602764 1461 Uxc1. -38.616292602764 1462 Ucore. 3567.239310299901 1463 Uhub. 0.000000000000 1464 Ucs. 0.000000000000 1465 Uzs. 0.000000000000 1466 Uzo. 0.000000000000 1467 Uef. 0.000000000000 1468 UvdW 0.000000000000 1469 Utot. -452.467921188871 1470 1471 Note: 1472 1473 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1474 1475 Uene: band energy 1476 Ukin: kinetic energy 1477 UH0: electric part of screened Coulomb energy 1478 UH1: difference electron-electron Coulomb energy 1479 Una: neutral atom potential energy 1480 Unl: non-local potential energy 1481 Uxc0: exchange-correlation energy for alpha spin 1482 Uxc1: exchange-correlation energy for beta spin 1483 Ucore: core-core Coulomb energy 1484 Uhub: LDA+U energy 1485 Ucs: constraint energy for spin orientation 1486 Uzs: Zeeman term for spin magnetic moment 1487 Uzo: Zeeman term for orbital magnetic moment 1488 Uef: electric energy by electric field 1489 UvdW: semi-empirical vdW energy 1490 1491 (see also PRB 72, 045121(2005) for the energy contributions) 1492 1493 1494 1495 Chemical potential (Hartree) -0.234375000000 1496 1497*********************************************************** 1498*********************************************************** 1499 SCF history at MD=20 1500*********************************************************** 1501*********************************************************** 1502 1503 SCF= 1 NormRD= 1.000000000000 Uele= -102.101902523636 1504 SCF= 2 NormRD= 0.000573553127 Uele= -102.102081045707 1505 SCF= 3 NormRD= 0.000567596526 Uele= -102.101960585972 1506 SCF= 4 NormRD= 0.000598662515 Uele= -102.102177388115 1507 SCF= 5 NormRD= 0.000303974471 Uele= -102.102009758953 1508 SCF= 6 NormRD= 0.000093943459 Uele= -102.102039279057 1509 SCF= 7 NormRD= 0.000144075747 Uele= -102.102029487498 1510 SCF= 8 NormRD= 0.000006986872 Uele= -102.102044392018 1511 SCF= 9 NormRD= 0.000015708296 Uele= -102.102045199383 1512 SCF= 10 NormRD= 0.000001698537 Uele= -102.102042721750 1513 SCF= 11 NormRD= 0.000002660085 Uele= -102.102042921011 1514 SCF= 12 NormRD= 0.000000689649 Uele= -102.102043415873 1515 SCF= 13 NormRD= 0.000000154692 Uele= -102.102043422663 1516 1517******************************************************* 1518 Total energy (Hartree) at MD =20 1519******************************************************* 1520 1521 Uele. -102.102043422663 1522 1523 Ukin. 238.731703456253 1524 UH0. -3932.072494190643 1525 UH1. 0.204883762911 1526 Una. -279.097521558541 1527 Unl. 29.756123990635 1528 Uxc0. -38.616383938400 1529 Uxc1. -38.616383938400 1530 Ucore. 3567.242157565607 1531 Uhub. 0.000000000000 1532 Ucs. 0.000000000000 1533 Uzs. 0.000000000000 1534 Uzo. 0.000000000000 1535 Uef. 0.000000000000 1536 UvdW 0.000000000000 1537 Utot. -452.467914850579 1538 1539 Note: 1540 1541 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1542 1543 Uene: band energy 1544 Ukin: kinetic energy 1545 UH0: electric part of screened Coulomb energy 1546 UH1: difference electron-electron Coulomb energy 1547 Una: neutral atom potential energy 1548 Unl: non-local potential energy 1549 Uxc0: exchange-correlation energy for alpha spin 1550 Uxc1: exchange-correlation energy for beta spin 1551 Ucore: core-core Coulomb energy 1552 Uhub: LDA+U energy 1553 Ucs: constraint energy for spin orientation 1554 Uzs: Zeeman term for spin magnetic moment 1555 Uzo: Zeeman term for orbital magnetic moment 1556 Uef: electric energy by electric field 1557 UvdW: semi-empirical vdW energy 1558 1559 (see also PRB 72, 045121(2005) for the energy contributions) 1560 1561 1562 1563 Chemical potential (Hartree) -0.234375000000 1564 1565*********************************************************** 1566*********************************************************** 1567 SCF history at MD=21 1568*********************************************************** 1569*********************************************************** 1570 1571 SCF= 1 NormRD= 1.000000000000 Uele= -102.102026711732 1572 SCF= 2 NormRD= 0.000581845503 Uele= -102.102250087872 1573 SCF= 3 NormRD= 0.000693186966 Uele= -102.102133325163 1574 SCF= 4 NormRD= 0.000358026424 Uele= -102.102340354020 1575 SCF= 5 NormRD= 0.000326093868 Uele= -102.102197122418 1576 SCF= 6 NormRD= 0.000093957902 Uele= -102.102247340974 1577 SCF= 7 NormRD= 0.000082444925 Uele= -102.102231815368 1578 SCF= 8 NormRD= 0.000015430621 Uele= -102.102250563474 1579 SCF= 9 NormRD= 0.000006888218 Uele= -102.102248489333 1580 SCF= 10 NormRD= 0.000004454218 Uele= -102.102247486469 1581 SCF= 11 NormRD= 0.000000932320 Uele= -102.102247162324 1582 SCF= 12 NormRD= 0.000001496524 Uele= -102.102247397459 1583 SCF= 13 NormRD= 0.000000298674 Uele= -102.102247636545 1584 SCF= 14 NormRD= 0.000000094691 Uele= -102.102247624791 1585 SCF= 15 NormRD= 0.000000114172 Uele= -102.102247571801 1586 SCF= 16 NormRD= 0.000000029850 Uele= -102.102247556517 1587 SCF= 17 NormRD= 0.000000026735 Uele= -102.102247561612 1588 1589******************************************************* 1590 Total energy (Hartree) at MD =21 1591******************************************************* 1592 1593 Uele. -102.102247561612 1594 1595 Ukin. 238.732645255247 1596 UH0. -3932.082699250209 1597 UH1. 0.204891799938 1598 Una. -279.098940606246 1599 Unl. 29.756155643766 1600 Uxc0. -38.616494983680 1601 Uxc1. -38.616494983680 1602 Ucore. 3567.253020890588 1603 Uhub. 0.000000000000 1604 Ucs. 0.000000000000 1605 Uzs. 0.000000000000 1606 Uzo. 0.000000000000 1607 Uef. 0.000000000000 1608 UvdW 0.000000000000 1609 Utot. -452.467916234275 1610 1611 Note: 1612 1613 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1614 1615 Uene: band energy 1616 Ukin: kinetic energy 1617 UH0: electric part of screened Coulomb energy 1618 UH1: difference electron-electron Coulomb energy 1619 Una: neutral atom potential energy 1620 Unl: non-local potential energy 1621 Uxc0: exchange-correlation energy for alpha spin 1622 Uxc1: exchange-correlation energy for beta spin 1623 Ucore: core-core Coulomb energy 1624 Uhub: LDA+U energy 1625 Ucs: constraint energy for spin orientation 1626 Uzs: Zeeman term for spin magnetic moment 1627 Uzo: Zeeman term for orbital magnetic moment 1628 Uef: electric energy by electric field 1629 UvdW: semi-empirical vdW energy 1630 1631 (see also PRB 72, 045121(2005) for the energy contributions) 1632 1633 1634 1635 Chemical potential (Hartree) -0.234375000000 1636 1637*********************************************************** 1638*********************************************************** 1639 SCF history at MD=22 1640*********************************************************** 1641*********************************************************** 1642 1643 SCF= 1 NormRD= 1.000000000000 Uele= -102.101965177787 1644 SCF= 2 NormRD= 0.000283193541 Uele= -102.102070463122 1645 SCF= 3 NormRD= 0.000340811122 Uele= -102.102013618783 1646 SCF= 4 NormRD= 0.000165262128 Uele= -102.102110283931 1647 SCF= 5 NormRD= 0.000157873897 Uele= -102.102043970380 1648 SCF= 6 NormRD= 0.000041579279 Uele= -102.102068028374 1649 SCF= 7 NormRD= 0.000040461311 Uele= -102.102059770907 1650 SCF= 8 NormRD= 0.000008740603 Uele= -102.102069308517 1651 SCF= 9 NormRD= 0.000003189365 Uele= -102.102068687812 1652 SCF= 10 NormRD= 0.000002458017 Uele= -102.102067894952 1653 SCF= 11 NormRD= 0.000001116112 Uele= -102.102067777713 1654 SCF= 12 NormRD= 0.000000367797 Uele= -102.102067805491 1655 SCF= 13 NormRD= 0.000000139583 Uele= -102.102067979584 1656 SCF= 14 NormRD= 0.000000044284 Uele= -102.102067974108 1657 1658******************************************************* 1659 Total energy (Hartree) at MD =22 1660******************************************************* 1661 1662 Uele. -102.102067974108 1663 1664 Ukin. 238.732623117112 1665 UH0. -3932.080139050353 1666 UH1. 0.204889286191 1667 Una. -279.098891162132 1668 Unl. 29.756159601946 1669 Uxc0. -38.616483525426 1670 Uxc1. -38.616483525426 1671 Ucore. 3567.250412689990 1672 Uhub. 0.000000000000 1673 Ucs. 0.000000000000 1674 Uzs. 0.000000000000 1675 Uzo. 0.000000000000 1676 Uef. 0.000000000000 1677 UvdW 0.000000000000 1678 Utot. -452.467912568099 1679 1680 Note: 1681 1682 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1683 1684 Uene: band energy 1685 Ukin: kinetic energy 1686 UH0: electric part of screened Coulomb energy 1687 UH1: difference electron-electron Coulomb energy 1688 Una: neutral atom potential energy 1689 Unl: non-local potential energy 1690 Uxc0: exchange-correlation energy for alpha spin 1691 Uxc1: exchange-correlation energy for beta spin 1692 Ucore: core-core Coulomb energy 1693 Uhub: LDA+U energy 1694 Ucs: constraint energy for spin orientation 1695 Uzs: Zeeman term for spin magnetic moment 1696 Uzo: Zeeman term for orbital magnetic moment 1697 Uef: electric energy by electric field 1698 UvdW: semi-empirical vdW energy 1699 1700 (see also PRB 72, 045121(2005) for the energy contributions) 1701 1702 1703 1704 Chemical potential (Hartree) -0.234375000000 1705 1706*********************************************************** 1707*********************************************************** 1708 SCF history at MD=23 1709*********************************************************** 1710*********************************************************** 1711 1712 SCF= 1 NormRD= 1.000000000000 Uele= -102.101967847855 1713 SCF= 2 NormRD= 0.000294735693 Uele= -102.102054288998 1714 SCF= 3 NormRD= 0.000343186456 Uele= -102.102000185154 1715 SCF= 4 NormRD= 0.000184709719 Uele= -102.102078887499 1716 SCF= 5 NormRD= 0.000165224643 Uele= -102.102018490423 1717 SCF= 6 NormRD= 0.000049601906 Uele= -102.102045418037 1718 SCF= 7 NormRD= 0.000047274581 Uele= -102.102030979904 1719 SCF= 8 NormRD= 0.000010457010 Uele= -102.102042559264 1720 SCF= 9 NormRD= 0.000002776984 Uele= -102.102041756472 1721 SCF= 10 NormRD= 0.000002115817 Uele= -102.102041260600 1722 SCF= 11 NormRD= 0.000000303698 Uele= -102.102041162644 1723 SCF= 12 NormRD= 0.000000643479 Uele= -102.102041303371 1724 SCF= 13 NormRD= 0.000000127578 Uele= -102.102041340550 1725 SCF= 14 NormRD= 0.000000045401 Uele= -102.102041328583 1726 SCF= 15 NormRD= 0.000000038599 Uele= -102.102041303486 1727 SCF= 16 NormRD= 0.000000008009 Uele= -102.102041300457 1728 1729******************************************************* 1730 Total energy (Hartree) at MD =23 1731******************************************************* 1732 1733 Uele. -102.102041300457 1734 1735 Ukin. 238.732845408791 1736 UH0. -3932.082874319646 1737 UH1. 0.204890635112 1738 Una. -279.099215393233 1739 Unl. 29.756169764067 1740 Uxc0. -38.616507674534 1741 Uxc1. -38.616507674534 1742 Ucore. 3567.253287171568 1743 Uhub. 0.000000000000 1744 Ucs. 0.000000000000 1745 Uzs. 0.000000000000 1746 Uzo. 0.000000000000 1747 Uef. 0.000000000000 1748 UvdW 0.000000000000 1749 Utot. -452.467912082410 1750 1751 Note: 1752 1753 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1754 1755 Uene: band energy 1756 Ukin: kinetic energy 1757 UH0: electric part of screened Coulomb energy 1758 UH1: difference electron-electron Coulomb energy 1759 Una: neutral atom potential energy 1760 Unl: non-local potential energy 1761 Uxc0: exchange-correlation energy for alpha spin 1762 Uxc1: exchange-correlation energy for beta spin 1763 Ucore: core-core Coulomb energy 1764 Uhub: LDA+U energy 1765 Ucs: constraint energy for spin orientation 1766 Uzs: Zeeman term for spin magnetic moment 1767 Uzo: Zeeman term for orbital magnetic moment 1768 Uef: electric energy by electric field 1769 UvdW: semi-empirical vdW energy 1770 1771 (see also PRB 72, 045121(2005) for the energy contributions) 1772 1773 1774 1775 Chemical potential (Hartree) -0.234375000000 1776 1777*********************************************************** 1778*********************************************************** 1779 SCF history at MD=24 1780*********************************************************** 1781*********************************************************** 1782 1783 SCF= 1 NormRD= 1.000000000000 Uele= -102.102114488369 1784 SCF= 2 NormRD= 0.000159113927 Uele= -102.102145637655 1785 SCF= 3 NormRD= 0.000178041495 Uele= -102.102124009885 1786 SCF= 4 NormRD= 0.000107110439 Uele= -102.102147975265 1787 SCF= 5 NormRD= 0.000083873837 Uele= -102.102125575508 1788 SCF= 6 NormRD= 0.000030860370 Uele= -102.102137630681 1789 SCF= 7 NormRD= 0.000031472237 Uele= -102.102126202250 1790 SCF= 8 NormRD= 0.000005292878 Uele= -102.102134462319 1791 SCF= 9 NormRD= 0.000002315919 Uele= -102.102133987065 1792 SCF= 10 NormRD= 0.000002189466 Uele= -102.102133772461 1793 SCF= 11 NormRD= 0.000000640596 Uele= -102.102133788141 1794 SCF= 12 NormRD= 0.000000131629 Uele= -102.102133790578 1795 1796******************************************************* 1797 Total energy (Hartree) at MD =24 1798******************************************************* 1799 1800 Uele. -102.102133790578 1801 1802 Ukin. 238.732904495222 1803 UH0. -3932.085926830798 1804 UH1. 0.204892848559 1805 Una. -279.099312817087 1806 Unl. 29.756169312195 1807 Uxc0. -38.616521156911 1808 Uxc1. -38.616521156911 1809 Ucore. 3567.256400515844 1810 Uhub. 0.000000000000 1811 Ucs. 0.000000000000 1812 Uzs. 0.000000000000 1813 Uzo. 0.000000000000 1814 Uef. 0.000000000000 1815 UvdW 0.000000000000 1816 Utot. -452.467914789887 1817 1818 Note: 1819 1820 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1821 1822 Uene: band energy 1823 Ukin: kinetic energy 1824 UH0: electric part of screened Coulomb energy 1825 UH1: difference electron-electron Coulomb energy 1826 Una: neutral atom potential energy 1827 Unl: non-local potential energy 1828 Uxc0: exchange-correlation energy for alpha spin 1829 Uxc1: exchange-correlation energy for beta spin 1830 Ucore: core-core Coulomb energy 1831 Uhub: LDA+U energy 1832 Ucs: constraint energy for spin orientation 1833 Uzs: Zeeman term for spin magnetic moment 1834 Uzo: Zeeman term for orbital magnetic moment 1835 Uef: electric energy by electric field 1836 UvdW: semi-empirical vdW energy 1837 1838 (see also PRB 72, 045121(2005) for the energy contributions) 1839 1840 1841 1842 Chemical potential (Hartree) -0.234375000000 1843 1844*********************************************************** 1845*********************************************************** 1846 SCF history at MD=25 1847*********************************************************** 1848*********************************************************** 1849 1850 SCF= 1 NormRD= 1.000000000000 Uele= -102.102691745093 1851 SCF= 2 NormRD= 0.000128302785 Uele= -102.102653611244 1852 SCF= 3 NormRD= 0.000135013929 Uele= -102.102673396717 1853 SCF= 4 NormRD= 0.000106344714 Uele= -102.102612432184 1854 SCF= 5 NormRD= 0.000085686475 Uele= -102.102652105271 1855 SCF= 6 NormRD= 0.000037077296 Uele= -102.102638871496 1856 SCF= 7 NormRD= 0.000026175906 Uele= -102.102645256923 1857 SCF= 8 NormRD= 0.000006495760 Uele= -102.102638345092 1858 SCF= 9 NormRD= 0.000002811631 Uele= -102.102638692024 1859 SCF= 10 NormRD= 0.000002883829 Uele= -102.102638894374 1860 SCF= 11 NormRD= 0.000001416575 Uele= -102.102638990565 1861 SCF= 12 NormRD= 0.000000130529 Uele= -102.102639035940 1862 SCF= 13 NormRD= 0.000000123949 Uele= -102.102638945751 1863 SCF= 14 NormRD= 0.000000028103 Uele= -102.102638942990 1864 1865******************************************************* 1866 Total energy (Hartree) at MD =25 1867******************************************************* 1868 1869 Uele. -102.102638942990 1870 1871 Ukin. 238.733303187087 1872 UH0. -3932.104543384884 1873 UH1. 0.204906606613 1874 Una. -279.099978314871 1875 Unl. 29.756175809195 1876 Uxc0. -38.616607154238 1877 Uxc1. -38.616607154238 1878 Ucore. 3567.275420978864 1879 Uhub. 0.000000000000 1880 Ucs. 0.000000000000 1881 Uzs. 0.000000000000 1882 Uzo. 0.000000000000 1883 Uef. 0.000000000000 1884 UvdW 0.000000000000 1885 Utot. -452.467929426472 1886 1887 Note: 1888 1889 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1890 1891 Uene: band energy 1892 Ukin: kinetic energy 1893 UH0: electric part of screened Coulomb energy 1894 UH1: difference electron-electron Coulomb energy 1895 Una: neutral atom potential energy 1896 Unl: non-local potential energy 1897 Uxc0: exchange-correlation energy for alpha spin 1898 Uxc1: exchange-correlation energy for beta spin 1899 Ucore: core-core Coulomb energy 1900 Uhub: LDA+U energy 1901 Ucs: constraint energy for spin orientation 1902 Uzs: Zeeman term for spin magnetic moment 1903 Uzo: Zeeman term for orbital magnetic moment 1904 Uef: electric energy by electric field 1905 UvdW: semi-empirical vdW energy 1906 1907 (see also PRB 72, 045121(2005) for the energy contributions) 1908 1909 1910 1911 Chemical potential (Hartree) -0.234375000000 1912 1913*********************************************************** 1914*********************************************************** 1915 SCF history at MD=26 1916*********************************************************** 1917*********************************************************** 1918 1919 SCF= 1 NormRD= 1.000000000000 Uele= -102.105469679223 1920 SCF= 2 NormRD= 0.006601861981 Uele= -102.105002318591 1921 SCF= 3 NormRD= 0.004562275958 Uele= -102.103661213827 1922 SCF= 4 NormRD= 0.009658455492 Uele= -102.105446216015 1923 SCF= 5 NormRD= 0.005360956826 Uele= -102.102671511914 1924 SCF= 6 NormRD= 0.000366579699 Uele= -102.103241830151 1925 SCF= 7 NormRD= 0.000426175542 Uele= -102.103263266386 1926 SCF= 8 NormRD= 0.000214315042 Uele= -102.103275030687 1927 SCF= 9 NormRD= 0.000106432226 Uele= -102.103251312612 1928 SCF= 10 NormRD= 0.000015467297 Uele= -102.103245262591 1929 SCF= 11 NormRD= 0.000009389170 Uele= -102.103246057370 1930 SCF= 12 NormRD= 0.000003143895 Uele= -102.103249127543 1931 SCF= 13 NormRD= 0.000004171390 Uele= -102.103248556958 1932 SCF= 14 NormRD= 0.000000698817 Uele= -102.103247665309 1933 SCF= 15 NormRD= 0.000000298461 Uele= -102.103247733649 1934 SCF= 16 NormRD= 0.000000139567 Uele= -102.103247901776 1935 SCF= 17 NormRD= 0.000000069739 Uele= -102.103247887598 1936 SCF= 18 NormRD= 0.000000037577 Uele= -102.103247869523 1937 SCF= 19 NormRD= 0.000000020682 Uele= -102.103247862694 1938 1939******************************************************* 1940 Total energy (Hartree) at MD =26 1941******************************************************* 1942 1943 Uele. -102.103247862694 1944 1945 Ukin. 238.734682631272 1946 UH0. -3932.134301841960 1947 UH1. 0.204932947231 1948 Una. -279.102300200623 1949 Unl. 29.756255602637 1950 Uxc0. -38.616828106638 1951 Uxc1. -38.616828106638 1952 Ucore. 3567.306438371891 1953 Uhub. 0.000000000000 1954 Ucs. 0.000000000000 1955 Uzs. 0.000000000000 1956 Uzo. 0.000000000000 1957 Uef. 0.000000000000 1958 UvdW 0.000000000000 1959 Utot. -452.467948702828 1960 1961 Note: 1962 1963 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1964 1965 Uene: band energy 1966 Ukin: kinetic energy 1967 UH0: electric part of screened Coulomb energy 1968 UH1: difference electron-electron Coulomb energy 1969 Una: neutral atom potential energy 1970 Unl: non-local potential energy 1971 Uxc0: exchange-correlation energy for alpha spin 1972 Uxc1: exchange-correlation energy for beta spin 1973 Ucore: core-core Coulomb energy 1974 Uhub: LDA+U energy 1975 Ucs: constraint energy for spin orientation 1976 Uzs: Zeeman term for spin magnetic moment 1977 Uzo: Zeeman term for orbital magnetic moment 1978 Uef: electric energy by electric field 1979 UvdW: semi-empirical vdW energy 1980 1981 (see also PRB 72, 045121(2005) for the energy contributions) 1982 1983 1984 1985 Chemical potential (Hartree) -0.234375000000 1986 1987*********************************************************** 1988*********************************************************** 1989 SCF history at MD=27 1990*********************************************************** 1991*********************************************************** 1992 1993 SCF= 1 NormRD= 1.000000000000 Uele= -102.104624343475 1994 SCF= 2 NormRD= 0.001309112126 Uele= -102.104626803632 1995 SCF= 3 NormRD= 0.001732679187 Uele= -102.105249387203 1996 SCF= 4 NormRD= 0.000257640523 Uele= -102.105103585980 1997 SCF= 5 NormRD= 0.000427993649 Uele= -102.105041990948 1998 SCF= 6 NormRD= 0.000120703058 Uele= -102.105029308083 1999 SCF= 7 NormRD= 0.000143451268 Uele= -102.105087051704 2000 SCF= 8 NormRD= 0.000032225370 Uele= -102.105094718472 2001 SCF= 9 NormRD= 0.000012746836 Uele= -102.105094221811 2002 SCF= 10 NormRD= 0.000007162068 Uele= -102.105088645170 2003 SCF= 11 NormRD= 0.000002572572 Uele= -102.105087142508 2004 SCF= 12 NormRD= 0.000002164550 Uele= -102.105087312161 2005 SCF= 13 NormRD= 0.000000600799 Uele= -102.105087861893 2006 SCF= 14 NormRD= 0.000000098308 Uele= -102.105087857688 2007 2008******************************************************* 2009 Total energy (Hartree) at MD =27 2010******************************************************* 2011 2012 Uele. -102.105087857688 2013 2014 Ukin. 238.737286684804 2015 UH0. -3932.219200290977 2016 UH1. 0.205001102225 2017 Una. -279.106663822152 2018 Unl. 29.756374530282 2019 Uxc0. -38.617313309927 2020 Uxc1. -38.617313309927 2021 Ucore. 3567.393832584175 2022 Uhub. 0.000000000000 2023 Ucs. 0.000000000000 2024 Uzs. 0.000000000000 2025 Uzo. 0.000000000000 2026 Uef. 0.000000000000 2027 UvdW 0.000000000000 2028 Utot. -452.467995831496 2029 2030 Note: 2031 2032 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2033 2034 Uene: band energy 2035 Ukin: kinetic energy 2036 UH0: electric part of screened Coulomb energy 2037 UH1: difference electron-electron Coulomb energy 2038 Una: neutral atom potential energy 2039 Unl: non-local potential energy 2040 Uxc0: exchange-correlation energy for alpha spin 2041 Uxc1: exchange-correlation energy for beta spin 2042 Ucore: core-core Coulomb energy 2043 Uhub: LDA+U energy 2044 Ucs: constraint energy for spin orientation 2045 Uzs: Zeeman term for spin magnetic moment 2046 Uzo: Zeeman term for orbital magnetic moment 2047 Uef: electric energy by electric field 2048 UvdW: semi-empirical vdW energy 2049 2050 (see also PRB 72, 045121(2005) for the energy contributions) 2051 2052 2053 2054 Chemical potential (Hartree) -0.234375000000 2055 2056*********************************************************** 2057*********************************************************** 2058 SCF history at MD=28 2059*********************************************************** 2060*********************************************************** 2061 2062 SCF= 1 NormRD= 1.000000000000 Uele= -102.105111838227 2063 SCF= 2 NormRD= 0.000680612554 Uele= -102.104999596597 2064 SCF= 3 NormRD= 0.000577235587 Uele= -102.104943495103 2065 SCF= 4 NormRD= 0.000862593845 Uele= -102.104844112816 2066 SCF= 5 NormRD= 0.000500596282 Uele= -102.104937955845 2067 SCF= 6 NormRD= 0.000196912761 Uele= -102.104841397812 2068 SCF= 7 NormRD= 0.000122642349 Uele= -102.104911635316 2069 SCF= 8 NormRD= 0.000025669930 Uele= -102.104878108905 2070 SCF= 9 NormRD= 0.000005462929 Uele= -102.104879014817 2071 SCF= 10 NormRD= 0.000004735877 Uele= -102.104880523104 2072 SCF= 11 NormRD= 0.000001549971 Uele= -102.104880604898 2073 SCF= 12 NormRD= 0.000001592667 Uele= -102.104880458350 2074 SCF= 13 NormRD= 0.000000274300 Uele= -102.104880194495 2075 SCF= 14 NormRD= 0.000000092027 Uele= -102.104880235442 2076 SCF= 15 NormRD= 0.000000037750 Uele= -102.104880295103 2077 SCF= 16 NormRD= 0.000000029196 Uele= -102.104880287922 2078 2079******************************************************* 2080 Total energy (Hartree) at MD =28 2081******************************************************* 2082 2083 Uele. -102.104880287922 2084 2085 Ukin. 238.736469334656 2086 UH0. -3932.210074074821 2087 UH1. 0.204991699852 2088 Una. -279.105331591771 2089 Unl. 29.756324258816 2090 Uxc0. -38.617206101361 2091 Uxc1. -38.617206101361 2092 Ucore. 3567.384038588813 2093 Uhub. 0.000000000000 2094 Ucs. 0.000000000000 2095 Uzs. 0.000000000000 2096 Uzo. 0.000000000000 2097 Uef. 0.000000000000 2098 UvdW 0.000000000000 2099 Utot. -452.467993987178 2100 2101 Note: 2102 2103 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2104 2105 Uene: band energy 2106 Ukin: kinetic energy 2107 UH0: electric part of screened Coulomb energy 2108 UH1: difference electron-electron Coulomb energy 2109 Una: neutral atom potential energy 2110 Unl: non-local potential energy 2111 Uxc0: exchange-correlation energy for alpha spin 2112 Uxc1: exchange-correlation energy for beta spin 2113 Ucore: core-core Coulomb energy 2114 Uhub: LDA+U energy 2115 Ucs: constraint energy for spin orientation 2116 Uzs: Zeeman term for spin magnetic moment 2117 Uzo: Zeeman term for orbital magnetic moment 2118 Uef: electric energy by electric field 2119 UvdW: semi-empirical vdW energy 2120 2121 (see also PRB 72, 045121(2005) for the energy contributions) 2122 2123 2124 2125 Chemical potential (Hartree) -0.234375000000 2126 2127*********************************************************** 2128*********************************************************** 2129 SCF history at MD=29 2130*********************************************************** 2131*********************************************************** 2132 2133 SCF= 1 NormRD= 1.000000000000 Uele= -102.105763490310 2134 SCF= 2 NormRD= 0.000960984891 Uele= -102.105295740371 2135 SCF= 3 NormRD= 0.001277911354 Uele= -102.105589838035 2136 SCF= 4 NormRD= 0.000306667543 Uele= -102.105127333577 2137 SCF= 5 NormRD= 0.000114384538 Uele= -102.105297395115 2138 SCF= 6 NormRD= 0.000134790739 Uele= -102.105250129766 2139 SCF= 7 NormRD= 0.000062892642 Uele= -102.105234123409 2140 SCF= 8 NormRD= 0.000008719731 Uele= -102.105231754724 2141 SCF= 9 NormRD= 0.000010701556 Uele= -102.105235865892 2142 SCF= 10 NormRD= 0.000003539834 Uele= -102.105235953703 2143 SCF= 11 NormRD= 0.000002190408 Uele= -102.105235874862 2144 SCF= 12 NormRD= 0.000001035607 Uele= -102.105235397196 2145 SCF= 13 NormRD= 0.000000212095 Uele= -102.105235121956 2146 SCF= 14 NormRD= 0.000000140031 Uele= -102.105235170009 2147 SCF= 15 NormRD= 0.000000049900 Uele= -102.105235215831 2148 SCF= 16 NormRD= 0.000000022767 Uele= -102.105235224100 2149 2150******************************************************* 2151 Total energy (Hartree) at MD =29 2152******************************************************* 2153 2154 Uele. -102.105235224100 2155 2156 Ukin. 238.736441157190 2157 UH0. -3932.236604837076 2158 UH1. 0.205010852597 2159 Una. -279.105391826828 2160 Unl. 29.756321553646 2161 Uxc0. -38.617277924705 2162 Uxc1. -38.617277924705 2163 Ucore. 3567.410770209055 2164 Uhub. 0.000000000000 2165 Ucs. 0.000000000000 2166 Uzs. 0.000000000000 2167 Uzo. 0.000000000000 2168 Uef. 0.000000000000 2169 UvdW 0.000000000000 2170 Utot. -452.468008740824 2171 2172 Note: 2173 2174 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2175 2176 Uene: band energy 2177 Ukin: kinetic energy 2178 UH0: electric part of screened Coulomb energy 2179 UH1: difference electron-electron Coulomb energy 2180 Una: neutral atom potential energy 2181 Unl: non-local potential energy 2182 Uxc0: exchange-correlation energy for alpha spin 2183 Uxc1: exchange-correlation energy for beta spin 2184 Ucore: core-core Coulomb energy 2185 Uhub: LDA+U energy 2186 Ucs: constraint energy for spin orientation 2187 Uzs: Zeeman term for spin magnetic moment 2188 Uzo: Zeeman term for orbital magnetic moment 2189 Uef: electric energy by electric field 2190 UvdW: semi-empirical vdW energy 2191 2192 (see also PRB 72, 045121(2005) for the energy contributions) 2193 2194 2195 2196 Chemical potential (Hartree) -0.234375000000 2197 2198*********************************************************** 2199*********************************************************** 2200 SCF history at MD=30 2201*********************************************************** 2202*********************************************************** 2203 2204 SCF= 1 NormRD= 1.000000000000 Uele= -102.105604870390 2205 SCF= 2 NormRD= 0.000589429261 Uele= -102.105264981437 2206 SCF= 3 NormRD= 0.000689753989 Uele= -102.105340699869 2207 SCF= 4 NormRD= 0.000401772283 Uele= -102.104970637788 2208 SCF= 5 NormRD= 0.000380821071 Uele= -102.105194049104 2209 SCF= 6 NormRD= 0.000117674426 Uele= -102.105141417644 2210 SCF= 7 NormRD= 0.000088067647 Uele= -102.105140110877 2211 SCF= 8 NormRD= 0.000016220921 Uele= -102.105118032464 2212 SCF= 9 NormRD= 0.000006952010 Uele= -102.105120314146 2213 SCF= 10 NormRD= 0.000004767010 Uele= -102.105122134329 2214 SCF= 11 NormRD= 0.000001004788 Uele= -102.105122740262 2215 SCF= 12 NormRD= 0.000001509092 Uele= -102.105122057981 2216 SCF= 13 NormRD= 0.000000081652 Uele= -102.105121935174 2217 SCF= 14 NormRD= 0.000000109795 Uele= -102.105121980881 2218 SCF= 15 NormRD= 0.000000019124 Uele= -102.105121993851 2219 SCF= 16 NormRD= 0.000000023659 Uele= -102.105121992507 2220 2221******************************************************* 2222 Total energy (Hartree) at MD =30 2223******************************************************* 2224 2225 Uele. -102.105121992507 2226 2227 Ukin. 238.736683155268 2228 UH0. -3932.238262643167 2229 UH1. 0.205014191588 2230 Una. -279.105836553982 2231 Unl. 29.756348714632 2232 Uxc0. -38.617313687227 2233 Uxc1. -38.617313687227 2234 Ucore. 3567.412670222679 2235 Uhub. 0.000000000000 2236 Ucs. 0.000000000000 2237 Uzs. 0.000000000000 2238 Uzo. 0.000000000000 2239 Uef. 0.000000000000 2240 UvdW 0.000000000000 2241 Utot. -452.468010287437 2242 2243 Note: 2244 2245 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2246 2247 Uene: band energy 2248 Ukin: kinetic energy 2249 UH0: electric part of screened Coulomb energy 2250 UH1: difference electron-electron Coulomb energy 2251 Una: neutral atom potential energy 2252 Unl: non-local potential energy 2253 Uxc0: exchange-correlation energy for alpha spin 2254 Uxc1: exchange-correlation energy for beta spin 2255 Ucore: core-core Coulomb energy 2256 Uhub: LDA+U energy 2257 Ucs: constraint energy for spin orientation 2258 Uzs: Zeeman term for spin magnetic moment 2259 Uzo: Zeeman term for orbital magnetic moment 2260 Uef: electric energy by electric field 2261 UvdW: semi-empirical vdW energy 2262 2263 (see also PRB 72, 045121(2005) for the energy contributions) 2264 2265 2266 2267 Chemical potential (Hartree) -0.234375000000 2268 2269*********************************************************** 2270*********************************************************** 2271 SCF history at MD=31 2272*********************************************************** 2273*********************************************************** 2274 2275 SCF= 1 NormRD= 1.000000000000 Uele= -102.104249941559 2276 SCF= 2 NormRD= 0.000374007067 Uele= -102.104598608286 2277 SCF= 3 NormRD= 0.000402182208 Uele= -102.104606521860 2278 SCF= 4 NormRD= 0.000371817745 Uele= -102.104972352350 2279 SCF= 5 NormRD= 0.000174057895 Uele= -102.104759480052 2280 SCF= 6 NormRD= 0.000086445946 Uele= -102.104780574402 2281 SCF= 7 NormRD= 0.000063989654 Uele= -102.104795005131 2282 SCF= 8 NormRD= 0.000008065167 Uele= -102.104807299641 2283 SCF= 9 NormRD= 0.000008431088 Uele= -102.104804779714 2284 SCF= 10 NormRD= 0.000003032056 Uele= -102.104803462540 2285 SCF= 11 NormRD= 0.000001776923 Uele= -102.104803542820 2286 SCF= 12 NormRD= 0.000000933805 Uele= -102.104803725148 2287 SCF= 13 NormRD= 0.000000133165 Uele= -102.104803966345 2288 SCF= 14 NormRD= 0.000000114802 Uele= -102.104803962055 2289 2290******************************************************* 2291 Total energy (Hartree) at MD =31 2292******************************************************* 2293 2294 Uele. -102.104803962055 2295 2296 Ukin. 238.736769319830 2297 UH0. -3932.241419452987 2298 UH1. 0.205019428417 2299 Una. -279.106096184591 2300 Unl. 29.756377604974 2301 Uxc0. -38.617345795725 2302 Uxc1. -38.617345795725 2303 Ucore. 3567.416025657737 2304 Uhub. 0.000000000000 2305 Ucs. 0.000000000000 2306 Uzs. 0.000000000000 2307 Uzo. 0.000000000000 2308 Uef. 0.000000000000 2309 UvdW 0.000000000000 2310 Utot. -452.468015218070 2311 2312 Note: 2313 2314 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2315 2316 Uene: band energy 2317 Ukin: kinetic energy 2318 UH0: electric part of screened Coulomb energy 2319 UH1: difference electron-electron Coulomb energy 2320 Una: neutral atom potential energy 2321 Unl: non-local potential energy 2322 Uxc0: exchange-correlation energy for alpha spin 2323 Uxc1: exchange-correlation energy for beta spin 2324 Ucore: core-core Coulomb energy 2325 Uhub: LDA+U energy 2326 Ucs: constraint energy for spin orientation 2327 Uzs: Zeeman term for spin magnetic moment 2328 Uzo: Zeeman term for orbital magnetic moment 2329 Uef: electric energy by electric field 2330 UvdW: semi-empirical vdW energy 2331 2332 (see also PRB 72, 045121(2005) for the energy contributions) 2333 2334 2335 2336 Chemical potential (Hartree) -0.234375000000 2337 2338*********************************************************** 2339*********************************************************** 2340 SCF history at MD=32 2341*********************************************************** 2342*********************************************************** 2343 2344 SCF= 1 NormRD= 1.000000000000 Uele= -102.105228062109 2345 SCF= 2 NormRD= 0.007144485112 Uele= -102.105238653011 2346 SCF= 3 NormRD= 0.004688645674 Uele= -102.104290869338 2347 SCF= 4 NormRD= 0.010831393756 Uele= -102.106402927876 2348 SCF= 5 NormRD= 0.004614838362 Uele= -102.103488243544 2349 SCF= 6 NormRD= 0.000568038026 Uele= -102.103964721284 2350 SCF= 7 NormRD= 0.000855096001 Uele= -102.103957676525 2351 SCF= 8 NormRD= 0.000298561485 Uele= -102.104070543546 2352 SCF= 9 NormRD= 0.000139783516 Uele= -102.104021319564 2353 SCF= 10 NormRD= 0.000012333845 Uele= -102.103998213804 2354 SCF= 11 NormRD= 0.000016930666 Uele= -102.104004273893 2355 SCF= 12 NormRD= 0.000002303384 Uele= -102.104007283238 2356 SCF= 13 NormRD= 0.000002295081 Uele= -102.104005576534 2357 SCF= 14 NormRD= 0.000001367530 Uele= -102.104005365321 2358 SCF= 15 NormRD= 0.000000259039 Uele= -102.104005347210 2359 SCF= 16 NormRD= 0.000000346970 Uele= -102.104005457501 2360 SCF= 17 NormRD= 0.000000035480 Uele= -102.104005466484 2361 2362******************************************************* 2363 Total energy (Hartree) at MD =32 2364******************************************************* 2365 2366 Uele. -102.104005466484 2367 2368 Ukin. 238.735597947390 2369 UH0. -3932.244755073468 2370 UH1. 0.205022463926 2371 Una. -279.104438197208 2372 Unl. 29.756339757936 2373 Uxc0. -38.617265082471 2374 Uxc1. -38.617265082471 2375 Ucore. 3567.418736482211 2376 Uhub. 0.000000000000 2377 Ucs. 0.000000000000 2378 Uzs. 0.000000000000 2379 Uzo. 0.000000000000 2380 Uef. 0.000000000000 2381 UvdW 0.000000000000 2382 Utot. -452.468026784156 2383 2384 Note: 2385 2386 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2387 2388 Uene: band energy 2389 Ukin: kinetic energy 2390 UH0: electric part of screened Coulomb energy 2391 UH1: difference electron-electron Coulomb energy 2392 Una: neutral atom potential energy 2393 Unl: non-local potential energy 2394 Uxc0: exchange-correlation energy for alpha spin 2395 Uxc1: exchange-correlation energy for beta spin 2396 Ucore: core-core Coulomb energy 2397 Uhub: LDA+U energy 2398 Ucs: constraint energy for spin orientation 2399 Uzs: Zeeman term for spin magnetic moment 2400 Uzo: Zeeman term for orbital magnetic moment 2401 Uef: electric energy by electric field 2402 UvdW: semi-empirical vdW energy 2403 2404 (see also PRB 72, 045121(2005) for the energy contributions) 2405 2406 2407 2408 Chemical potential (Hartree) -0.234375000000 2409 2410*********************************************************** 2411*********************************************************** 2412 SCF history at MD=33 2413*********************************************************** 2414*********************************************************** 2415 2416 SCF= 1 NormRD= 1.000000000000 Uele= -102.104060426732 2417 SCF= 2 NormRD= 0.000476819705 Uele= -102.103857507223 2418 SCF= 3 NormRD= 0.000644037822 Uele= -102.104024004851 2419 SCF= 4 NormRD= 0.000166445412 Uele= -102.103808659765 2420 SCF= 5 NormRD= 0.000168126287 Uele= -102.103884506724 2421 SCF= 6 NormRD= 0.000067634733 Uele= -102.103880102143 2422 SCF= 7 NormRD= 0.000062427754 Uele= -102.103878770579 2423 SCF= 8 NormRD= 0.000020847518 Uele= -102.103867829310 2424 SCF= 9 NormRD= 0.000004532182 Uele= -102.103867777329 2425 SCF= 10 NormRD= 0.000004513924 Uele= -102.103868410638 2426 SCF= 11 NormRD= 0.000002593176 Uele= -102.103869433838 2427 SCF= 12 NormRD= 0.000000482447 Uele= -102.103869476982 2428 SCF= 13 NormRD= 0.000000295882 Uele= -102.103869171870 2429 SCF= 14 NormRD= 0.000000037289 Uele= -102.103869135641 2430 SCF= 15 NormRD= 0.000000055339 Uele= -102.103869166560 2431 SCF= 16 NormRD= 0.000000008576 Uele= -102.103869173789 2432 2433******************************************************* 2434 Total energy (Hartree) at MD =33 2435******************************************************* 2436 2437 Uele. -102.103869173789 2438 2439 Ukin. 238.735310830615 2440 UH0. -3932.244203222000 2441 UH1. 0.205021646184 2442 Una. -279.104007044127 2443 Unl. 29.756323568707 2444 Uxc0. -38.617239023346 2445 Uxc1. -38.617239023346 2446 Ucore. 3567.418003395570 2447 Uhub. 0.000000000000 2448 Ucs. 0.000000000000 2449 Uzs. 0.000000000000 2450 Uzo. 0.000000000000 2451 Uef. 0.000000000000 2452 UvdW 0.000000000000 2453 Utot. -452.468028871744 2454 2455 Note: 2456 2457 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2458 2459 Uene: band energy 2460 Ukin: kinetic energy 2461 UH0: electric part of screened Coulomb energy 2462 UH1: difference electron-electron Coulomb energy 2463 Una: neutral atom potential energy 2464 Unl: non-local potential energy 2465 Uxc0: exchange-correlation energy for alpha spin 2466 Uxc1: exchange-correlation energy for beta spin 2467 Ucore: core-core Coulomb energy 2468 Uhub: LDA+U energy 2469 Ucs: constraint energy for spin orientation 2470 Uzs: Zeeman term for spin magnetic moment 2471 Uzo: Zeeman term for orbital magnetic moment 2472 Uef: electric energy by electric field 2473 UvdW: semi-empirical vdW energy 2474 2475 (see also PRB 72, 045121(2005) for the energy contributions) 2476 2477 2478 2479 Chemical potential (Hartree) -0.234375000000 2480 2481*********************************************************** 2482*********************************************************** 2483 SCF history at MD=34 2484*********************************************************** 2485*********************************************************** 2486 2487 SCF= 1 NormRD= 1.000000000000 Uele= -102.103319352916 2488 SCF= 2 NormRD= 0.000273869358 Uele= -102.103353325141 2489 SCF= 3 NormRD= 0.000329486753 Uele= -102.103359786315 2490 SCF= 4 NormRD= 0.000125995658 Uele= -102.103402839206 2491 SCF= 5 NormRD= 0.000110771331 Uele= -102.103365242367 2492 SCF= 6 NormRD= 0.000055899825 Uele= -102.103395397180 2493 SCF= 7 NormRD= 0.000039435281 Uele= -102.103374744201 2494 SCF= 8 NormRD= 0.000016907667 Uele= -102.103385906573 2495 SCF= 9 NormRD= 0.000002369772 Uele= -102.103386079906 2496 SCF= 10 NormRD= 0.000003510243 Uele= -102.103385305274 2497 SCF= 11 NormRD= 0.000001458966 Uele= -102.103385137105 2498 SCF= 12 NormRD= 0.000000239405 Uele= -102.103385159764 2499 SCF= 13 NormRD= 0.000000128392 Uele= -102.103385320326 2500 SCF= 14 NormRD= 0.000000046129 Uele= -102.103385315437 2501 2502******************************************************* 2503 Total energy (Hartree) at MD =34 2504******************************************************* 2505 2506 Uele. -102.103385315437 2507 2508 Ukin. 238.734265516550 2509 UH0. -3932.242675014898 2510 UH1. 0.205019113712 2511 Una. -279.102437454666 2512 Unl. 29.756266551388 2513 Uxc0. -38.617144729067 2514 Uxc1. -38.617144729067 2515 Ucore. 3567.415816339701 2516 Uhub. 0.000000000000 2517 Ucs. 0.000000000000 2518 Uzs. 0.000000000000 2519 Uzo. 0.000000000000 2520 Uef. 0.000000000000 2521 UvdW 0.000000000000 2522 Utot. -452.468034406348 2523 2524 Note: 2525 2526 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2527 2528 Uene: band energy 2529 Ukin: kinetic energy 2530 UH0: electric part of screened Coulomb energy 2531 UH1: difference electron-electron Coulomb energy 2532 Una: neutral atom potential energy 2533 Unl: non-local potential energy 2534 Uxc0: exchange-correlation energy for alpha spin 2535 Uxc1: exchange-correlation energy for beta spin 2536 Ucore: core-core Coulomb energy 2537 Uhub: LDA+U energy 2538 Ucs: constraint energy for spin orientation 2539 Uzs: Zeeman term for spin magnetic moment 2540 Uzo: Zeeman term for orbital magnetic moment 2541 Uef: electric energy by electric field 2542 UvdW: semi-empirical vdW energy 2543 2544 (see also PRB 72, 045121(2005) for the energy contributions) 2545 2546 2547 2548 Chemical potential (Hartree) -0.234375000000 2549 2550*********************************************************** 2551*********************************************************** 2552 SCF history at MD=35 2553*********************************************************** 2554*********************************************************** 2555 2556 SCF= 1 NormRD= 1.000000000000 Uele= -102.103161957275 2557 SCF= 2 NormRD= 0.001594001598 Uele= -102.103546546047 2558 SCF= 3 NormRD= 0.002345971689 Uele= -102.102777985759 2559 SCF= 4 NormRD= 0.000222696167 Uele= -102.103198172458 2560 SCF= 5 NormRD= 0.000267961958 Uele= -102.103166265696 2561 SCF= 6 NormRD= 0.000158406261 Uele= -102.103187973999 2562 SCF= 7 NormRD= 0.000032857255 Uele= -102.103180715637 2563 SCF= 8 NormRD= 0.000039765460 Uele= -102.103177644390 2564 SCF= 9 NormRD= 0.000006981903 Uele= -102.103173906380 2565 SCF= 10 NormRD= 0.000004167448 Uele= -102.103174625563 2566 SCF= 11 NormRD= 0.000003324633 Uele= -102.103175241612 2567 SCF= 12 NormRD= 0.000000323431 Uele= -102.103175247612 2568 2569******************************************************* 2570 Total energy (Hartree) at MD =35 2571******************************************************* 2572 2573 Uele. -102.103175247612 2574 2575 Ukin. 238.733777981212 2576 UH0. -3932.241591035795 2577 UH1. 0.205017885033 2578 Una. -279.101705190798 2579 Unl. 29.756235194942 2580 Uxc0. -38.617100798028 2581 Uxc1. -38.617100798028 2582 Ucore. 3567.414429983794 2583 Uhub. 0.000000000000 2584 Ucs. 0.000000000000 2585 Uzs. 0.000000000000 2586 Uzo. 0.000000000000 2587 Uef. 0.000000000000 2588 UvdW 0.000000000000 2589 Utot. -452.468036777668 2590 2591 Note: 2592 2593 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2594 2595 Uene: band energy 2596 Ukin: kinetic energy 2597 UH0: electric part of screened Coulomb energy 2598 UH1: difference electron-electron Coulomb energy 2599 Una: neutral atom potential energy 2600 Unl: non-local potential energy 2601 Uxc0: exchange-correlation energy for alpha spin 2602 Uxc1: exchange-correlation energy for beta spin 2603 Ucore: core-core Coulomb energy 2604 Uhub: LDA+U energy 2605 Ucs: constraint energy for spin orientation 2606 Uzs: Zeeman term for spin magnetic moment 2607 Uzo: Zeeman term for orbital magnetic moment 2608 Uef: electric energy by electric field 2609 UvdW: semi-empirical vdW energy 2610 2611 (see also PRB 72, 045121(2005) for the energy contributions) 2612 2613 2614 2615 Chemical potential (Hartree) -0.234375000000 2616 2617*********************************************************** 2618*********************************************************** 2619 SCF history at MD=36 2620*********************************************************** 2621*********************************************************** 2622 2623 SCF= 1 NormRD= 1.000000000000 Uele= -102.102007756341 2624 SCF= 2 NormRD= 0.000506234459 Uele= -102.102044501969 2625 SCF= 3 NormRD= 0.000510005500 Uele= -102.102185595122 2626 SCF= 4 NormRD= 0.000419541826 Uele= -102.102131454155 2627 SCF= 5 NormRD= 0.000206437307 Uele= -102.102157536256 2628 SCF= 6 NormRD= 0.000059968434 Uele= -102.102176521942 2629 SCF= 7 NormRD= 0.000099559496 Uele= -102.102156419521 2630 SCF= 8 NormRD= 0.000023850587 Uele= -102.102176758819 2631 SCF= 9 NormRD= 0.000004797549 Uele= -102.102173095488 2632 SCF= 10 NormRD= 0.000005494311 Uele= -102.102172626079 2633 SCF= 11 NormRD= 0.000002342889 Uele= -102.102172766938 2634 SCF= 12 NormRD= 0.000000539989 Uele= -102.102172773850 2635 2636******************************************************* 2637 Total energy (Hartree) at MD =36 2638******************************************************* 2639 2640 Uele. -102.102172773850 2641 2642 Ukin. 238.731216167230 2643 UH0. -3932.235942519606 2644 UH1. 0.205010092457 2645 Una. -279.097826552264 2646 Unl. 29.756069646442 2647 Uxc0. -38.616865327649 2648 Uxc1. -38.616865327649 2649 Ucore. 3567.407155435822 2650 Uhub. 0.000000000000 2651 Ucs. 0.000000000000 2652 Uzs. 0.000000000000 2653 Uzo. 0.000000000000 2654 Uef. 0.000000000000 2655 UvdW 0.000000000000 2656 Utot. -452.468048385216 2657 2658 Note: 2659 2660 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2661 2662 Uene: band energy 2663 Ukin: kinetic energy 2664 UH0: electric part of screened Coulomb energy 2665 UH1: difference electron-electron Coulomb energy 2666 Una: neutral atom potential energy 2667 Unl: non-local potential energy 2668 Uxc0: exchange-correlation energy for alpha spin 2669 Uxc1: exchange-correlation energy for beta spin 2670 Ucore: core-core Coulomb energy 2671 Uhub: LDA+U energy 2672 Ucs: constraint energy for spin orientation 2673 Uzs: Zeeman term for spin magnetic moment 2674 Uzo: Zeeman term for orbital magnetic moment 2675 Uef: electric energy by electric field 2676 UvdW: semi-empirical vdW energy 2677 2678 (see also PRB 72, 045121(2005) for the energy contributions) 2679 2680 2681 2682 Chemical potential (Hartree) -0.234375000000 2683 2684*********************************************************** 2685*********************************************************** 2686 SCF history at MD=37 2687*********************************************************** 2688*********************************************************** 2689 2690 SCF= 1 NormRD= 1.000000000000 Uele= -102.101604406874 2691 SCF= 2 NormRD= 0.000565268833 Uele= -102.101556140690 2692 SCF= 3 NormRD= 0.000730970384 Uele= -102.101800115812 2693 SCF= 4 NormRD= 0.000182973210 Uele= -102.101717265576 2694 SCF= 5 NormRD= 0.000232790358 Uele= -102.101727852486 2695 SCF= 6 NormRD= 0.000136915798 Uele= -102.101712680664 2696 SCF= 7 NormRD= 0.000041192101 Uele= -102.101733936758 2697 SCF= 8 NormRD= 0.000028272327 Uele= -102.101730906777 2698 SCF= 9 NormRD= 0.000003766725 Uele= -102.101733233158 2699 SCF= 10 NormRD= 0.000004863381 Uele= -102.101732173859 2700 SCF= 11 NormRD= 0.000000666902 Uele= -102.101732256687 2701 SCF= 12 NormRD= 0.000001137684 Uele= -102.101732319076 2702 SCF= 13 NormRD= 0.000000400988 Uele= -102.101732373331 2703 SCF= 14 NormRD= 0.000000052177 Uele= -102.101732373611 2704 2705******************************************************* 2706 Total energy (Hartree) at MD =37 2707******************************************************* 2708 2709 Uele. -102.101732373611 2710 2711 Ukin. 238.729550156940 2712 UH0. -3932.233242609166 2713 UH1. 0.205003726755 2714 Una. -279.095244605683 2715 Unl. 29.755948427559 2716 Uxc0. -38.616705284932 2717 Uxc1. -38.616705284932 2718 Ucore. 3567.403342808543 2719 Uhub. 0.000000000000 2720 Ucs. 0.000000000000 2721 Uzs. 0.000000000000 2722 Uzo. 0.000000000000 2723 Uef. 0.000000000000 2724 UvdW 0.000000000000 2725 Utot. -452.468052664915 2726 2727 Note: 2728 2729 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2730 2731 Uene: band energy 2732 Ukin: kinetic energy 2733 UH0: electric part of screened Coulomb energy 2734 UH1: difference electron-electron Coulomb energy 2735 Una: neutral atom potential energy 2736 Unl: non-local potential energy 2737 Uxc0: exchange-correlation energy for alpha spin 2738 Uxc1: exchange-correlation energy for beta spin 2739 Ucore: core-core Coulomb energy 2740 Uhub: LDA+U energy 2741 Ucs: constraint energy for spin orientation 2742 Uzs: Zeeman term for spin magnetic moment 2743 Uzo: Zeeman term for orbital magnetic moment 2744 Uef: electric energy by electric field 2745 UvdW: semi-empirical vdW energy 2746 2747 (see also PRB 72, 045121(2005) for the energy contributions) 2748 2749 2750 2751 Chemical potential (Hartree) -0.234375000000 2752 2753*********************************************************** 2754*********************************************************** 2755 SCF history at MD=38 2756*********************************************************** 2757*********************************************************** 2758 2759 SCF= 1 NormRD= 1.000000000000 Uele= -102.101597307406 2760 SCF= 2 NormRD= 0.000210247777 Uele= -102.101606969428 2761 SCF= 3 NormRD= 0.000213507782 Uele= -102.101540147962 2762 SCF= 4 NormRD= 0.000179443454 Uele= -102.101594538986 2763 SCF= 5 NormRD= 0.000124367113 Uele= -102.101554571766 2764 SCF= 6 NormRD= 0.000063897755 Uele= -102.101569534582 2765 SCF= 7 NormRD= 0.000039140175 Uele= -102.101559734519 2766 SCF= 8 NormRD= 0.000017020852 Uele= -102.101561988036 2767 SCF= 9 NormRD= 0.000002204842 Uele= -102.101562420071 2768 SCF= 10 NormRD= 0.000003105128 Uele= -102.101562580383 2769 SCF= 11 NormRD= 0.000001214426 Uele= -102.101562425302 2770 SCF= 12 NormRD= 0.000000188366 Uele= -102.101562417464 2771 2772******************************************************* 2773 Total energy (Hartree) at MD =38 2774******************************************************* 2775 2776 Uele. -102.101562417464 2777 2778 Ukin. 238.728699004632 2779 UH0. -3932.232466469887 2780 UH1. 0.205000332545 2781 Una. -279.093907213804 2782 Unl. 29.755882113389 2783 Uxc0. -38.616623414432 2784 Uxc1. -38.616623414432 2785 Ucore. 3567.401983165194 2786 Uhub. 0.000000000000 2787 Ucs. 0.000000000000 2788 Uzs. 0.000000000000 2789 Uzo. 0.000000000000 2790 Uef. 0.000000000000 2791 UvdW 0.000000000000 2792 Utot. -452.468055896795 2793 2794 Note: 2795 2796 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2797 2798 Uene: band energy 2799 Ukin: kinetic energy 2800 UH0: electric part of screened Coulomb energy 2801 UH1: difference electron-electron Coulomb energy 2802 Una: neutral atom potential energy 2803 Unl: non-local potential energy 2804 Uxc0: exchange-correlation energy for alpha spin 2805 Uxc1: exchange-correlation energy for beta spin 2806 Ucore: core-core Coulomb energy 2807 Uhub: LDA+U energy 2808 Ucs: constraint energy for spin orientation 2809 Uzs: Zeeman term for spin magnetic moment 2810 Uzo: Zeeman term for orbital magnetic moment 2811 Uef: electric energy by electric field 2812 UvdW: semi-empirical vdW energy 2813 2814 (see also PRB 72, 045121(2005) for the energy contributions) 2815 2816 2817 2818 Chemical potential (Hartree) -0.234375000000 2819 2820*********************************************************** 2821*********************************************************** 2822 SCF history at MD=39 2823*********************************************************** 2824*********************************************************** 2825 2826 SCF= 1 NormRD= 1.000000000000 Uele= -102.101569791462 2827 SCF= 2 NormRD= 0.000191435154 Uele= -102.101521506748 2828 SCF= 3 NormRD= 0.000227131370 Uele= -102.101413157361 2829 SCF= 4 NormRD= 0.000095166887 Uele= -102.101397282872 2830 SCF= 5 NormRD= 0.000160828398 Uele= -102.101410045955 2831 SCF= 6 NormRD= 0.000033465474 Uele= -102.101421219539 2832 SCF= 7 NormRD= 0.000034557124 Uele= -102.101416580760 2833 SCF= 8 NormRD= 0.000021303721 Uele= -102.101410033752 2834 SCF= 9 NormRD= 0.000003393487 Uele= -102.101407992362 2835 SCF= 10 NormRD= 0.000004097841 Uele= -102.101409541368 2836 SCF= 11 NormRD= 0.000002305310 Uele= -102.101410266337 2837 SCF= 12 NormRD= 0.000000200876 Uele= -102.101410300825 2838 SCF= 13 NormRD= 0.000000258539 Uele= -102.101410210381 2839 SCF= 14 NormRD= 0.000000041531 Uele= -102.101410167986 2840 SCF= 15 NormRD= 0.000000064059 Uele= -102.101410169089 2841 2842******************************************************* 2843 Total energy (Hartree) at MD =39 2844******************************************************* 2845 2846 Uele. -102.101410169089 2847 2848 Ukin. 238.727756783415 2849 UH0. -3932.232651366908 2850 UH1. 0.204996951811 2851 Una. -279.092422517402 2852 Unl. 29.755801164877 2853 Uxc0. -38.616535555897 2854 Uxc1. -38.616535555897 2855 Ucore. 3567.401530531922 2856 Uhub. 0.000000000000 2857 Ucs. 0.000000000000 2858 Uzs. 0.000000000000 2859 Uzo. 0.000000000000 2860 Uef. 0.000000000000 2861 UvdW 0.000000000000 2862 Utot. -452.468059564079 2863 2864 Note: 2865 2866 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2867 2868 Uene: band energy 2869 Ukin: kinetic energy 2870 UH0: electric part of screened Coulomb energy 2871 UH1: difference electron-electron Coulomb energy 2872 Una: neutral atom potential energy 2873 Unl: non-local potential energy 2874 Uxc0: exchange-correlation energy for alpha spin 2875 Uxc1: exchange-correlation energy for beta spin 2876 Ucore: core-core Coulomb energy 2877 Uhub: LDA+U energy 2878 Ucs: constraint energy for spin orientation 2879 Uzs: Zeeman term for spin magnetic moment 2880 Uzo: Zeeman term for orbital magnetic moment 2881 Uef: electric energy by electric field 2882 UvdW: semi-empirical vdW energy 2883 2884 (see also PRB 72, 045121(2005) for the energy contributions) 2885 2886 2887 2888 Chemical potential (Hartree) -0.234375000000 2889 2890*********************************************************** 2891*********************************************************** 2892 SCF history at MD=40 2893*********************************************************** 2894*********************************************************** 2895 2896 SCF= 1 NormRD= 1.000000000000 Uele= -102.101285100803 2897 SCF= 2 NormRD= 0.000379047104 Uele= -102.101417438352 2898 SCF= 3 NormRD= 0.000556737819 Uele= -102.101249947496 2899 SCF= 4 NormRD= 0.000072591779 Uele= -102.101375256166 2900 SCF= 5 NormRD= 0.000052140984 Uele= -102.101363670323 2901 SCF= 6 NormRD= 0.000012765744 Uele= -102.101352643693 2902 SCF= 7 NormRD= 0.000015095964 Uele= -102.101355364650 2903 SCF= 8 NormRD= 0.000007886763 Uele= -102.101357515722 2904 SCF= 9 NormRD= 0.000001164975 Uele= -102.101357628400 2905 SCF= 10 NormRD= 0.000001193746 Uele= -102.101357232696 2906 SCF= 11 NormRD= 0.000000854131 Uele= -102.101357072235 2907 SCF= 12 NormRD= 0.000000133089 Uele= -102.101357056389 2908 SCF= 13 NormRD= 0.000000097826 Uele= -102.101357115744 2909 SCF= 14 NormRD= 0.000000025039 Uele= -102.101357145280 2910 SCF= 15 NormRD= 0.000000028127 Uele= -102.101357148069 2911 2912******************************************************* 2913 Total energy (Hartree) at MD =40 2914******************************************************* 2915 2916 Uele. -102.101357148069 2917 2918 Ukin. 238.727601946347 2919 UH0. -3932.231650376957 2920 UH1. 0.204995826100 2921 Una. -279.092171055722 2922 Unl. 29.755793954220 2923 Uxc0. -38.616516696994 2924 Uxc1. -38.616516696994 2925 Ucore. 3567.400403780875 2926 Uhub. 0.000000000000 2927 Ucs. 0.000000000000 2928 Uzs. 0.000000000000 2929 Uzo. 0.000000000000 2930 Uef. 0.000000000000 2931 UvdW 0.000000000000 2932 Utot. -452.468059319126 2933 2934 Note: 2935 2936 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2937 2938 Uene: band energy 2939 Ukin: kinetic energy 2940 UH0: electric part of screened Coulomb energy 2941 UH1: difference electron-electron Coulomb energy 2942 Una: neutral atom potential energy 2943 Unl: non-local potential energy 2944 Uxc0: exchange-correlation energy for alpha spin 2945 Uxc1: exchange-correlation energy for beta spin 2946 Ucore: core-core Coulomb energy 2947 Uhub: LDA+U energy 2948 Ucs: constraint energy for spin orientation 2949 Uzs: Zeeman term for spin magnetic moment 2950 Uzo: Zeeman term for orbital magnetic moment 2951 Uef: electric energy by electric field 2952 UvdW: semi-empirical vdW energy 2953 2954 (see also PRB 72, 045121(2005) for the energy contributions) 2955 2956 2957 2958 Chemical potential (Hartree) -0.234375000000 2959 2960*********************************************************** 2961*********************************************************** 2962 SCF history at MD=41 2963*********************************************************** 2964*********************************************************** 2965 2966 SCF= 1 NormRD= 1.000000000000 Uele= -102.105707725214 2967 SCF= 2 NormRD= 0.005366126745 Uele= -102.104447447805 2968 SCF= 3 NormRD= 0.003892161517 Uele= -102.103039082172 2969 SCF= 4 NormRD= 0.005977850866 Uele= -102.103460551487 2970 SCF= 5 NormRD= 0.005412674308 Uele= -102.101970286124 2971 SCF= 6 NormRD= 0.000426002891 Uele= -102.102687983434 2972 SCF= 7 NormRD= 0.001100029763 Uele= -102.102410132660 2973 SCF= 8 NormRD= 0.000258902368 Uele= -102.102557011711 2974 SCF= 9 NormRD= 0.000064649434 Uele= -102.102512292936 2975 SCF= 10 NormRD= 0.000040780618 Uele= -102.102544182418 2976 SCF= 11 NormRD= 0.000005672818 Uele= -102.102545240257 2977 SCF= 12 NormRD= 0.000008101323 Uele= -102.102543519890 2978 SCF= 13 NormRD= 0.000003059723 Uele= -102.102542299577 2979 SCF= 14 NormRD= 0.000001562819 Uele= -102.102542474283 2980 SCF= 15 NormRD= 0.000000275629 Uele= -102.102543095525 2981 SCF= 16 NormRD= 0.000000339864 Uele= -102.102543076183 2982 SCF= 17 NormRD= 0.000000025019 Uele= -102.102542997878 2983 SCF= 18 NormRD= 0.000000037783 Uele= -102.102543010456 2984 SCF= 19 NormRD= 0.000000035083 Uele= -102.102543015559 2985 2986******************************************************* 2987 Total energy (Hartree) at MD =41 2988******************************************************* 2989 2990 Uele. -102.102543015559 2991 2992 Ukin. 238.730731890382 2993 UH0. -3932.252451209947 2994 UH1. 0.205018129638 2995 Una. -279.097230514958 2996 Unl. 29.755931196343 2997 Uxc0. -38.616894603061 2998 Uxc1. -38.616894603061 2999 Ucore. 3567.423727135373 3000 Uhub. 0.000000000000 3001 Ucs. 0.000000000000 3002 Uzs. 0.000000000000 3003 Uzo. 0.000000000000 3004 Uef. 0.000000000000 3005 UvdW 0.000000000000 3006 Utot. -452.468062579291 3007 3008 Note: 3009 3010 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3011 3012 Uene: band energy 3013 Ukin: kinetic energy 3014 UH0: electric part of screened Coulomb energy 3015 UH1: difference electron-electron Coulomb energy 3016 Una: neutral atom potential energy 3017 Unl: non-local potential energy 3018 Uxc0: exchange-correlation energy for alpha spin 3019 Uxc1: exchange-correlation energy for beta spin 3020 Ucore: core-core Coulomb energy 3021 Uhub: LDA+U energy 3022 Ucs: constraint energy for spin orientation 3023 Uzs: Zeeman term for spin magnetic moment 3024 Uzo: Zeeman term for orbital magnetic moment 3025 Uef: electric energy by electric field 3026 UvdW: semi-empirical vdW energy 3027 3028 (see also PRB 72, 045121(2005) for the energy contributions) 3029 3030 3031 3032 Chemical potential (Hartree) -0.234375000000 3033 3034*********************************************************** 3035*********************************************************** 3036 SCF history at MD=42 3037*********************************************************** 3038*********************************************************** 3039 3040 SCF= 1 NormRD= 1.000000000000 Uele= -102.103944452378 3041 SCF= 2 NormRD= 0.002073288382 Uele= -102.103694263901 3042 SCF= 3 NormRD= 0.001634497908 Uele= -102.103098094394 3043 SCF= 4 NormRD= 0.002195491956 Uele= -102.103512993003 3044 SCF= 5 NormRD= 0.002064619980 Uele= -102.102807885590 3045 SCF= 6 NormRD= 0.000166487126 Uele= -102.103101020770 3046 SCF= 7 NormRD= 0.000374453245 Uele= -102.103077783881 3047 SCF= 8 NormRD= 0.000152887060 Uele= -102.103062477182 3048 SCF= 9 NormRD= 0.000020795990 Uele= -102.103058387606 3049 SCF= 10 NormRD= 0.000016242977 Uele= -102.103067981726 3050 SCF= 11 NormRD= 0.000001707438 Uele= -102.103068607665 3051 SCF= 12 NormRD= 0.000003435252 Uele= -102.103067940530 3052 SCF= 13 NormRD= 0.000002399531 Uele= -102.103067740302 3053 SCF= 14 NormRD= 0.000000242273 Uele= -102.103067750763 3054 SCF= 15 NormRD= 0.000000213128 Uele= -102.103067951325 3055 SCF= 16 NormRD= 0.000000065398 Uele= -102.103067962816 3056 SCF= 17 NormRD= 0.000000037298 Uele= -102.103067924031 3057 SCF= 18 NormRD= 0.000000023903 Uele= -102.103067926631 3058 3059******************************************************* 3060 Total energy (Hartree) at MD =42 3061******************************************************* 3062 3063 Uele. -102.103067926631 3064 3065 Ukin. 238.731641203089 3066 UH0. -3932.259914412544 3067 UH1. 0.205024096022 3068 Una. -279.098664811006 3069 Unl. 29.755954664761 3070 Uxc0. -38.617004021056 3071 Uxc1. -38.617004021056 3072 Ucore. 3567.431903124413 3073 Uhub. 0.000000000000 3074 Ucs. 0.000000000000 3075 Uzs. 0.000000000000 3076 Uzo. 0.000000000000 3077 Uef. 0.000000000000 3078 UvdW 0.000000000000 3079 Utot. -452.468064177376 3080 3081 Note: 3082 3083 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3084 3085 Uene: band energy 3086 Ukin: kinetic energy 3087 UH0: electric part of screened Coulomb energy 3088 UH1: difference electron-electron Coulomb energy 3089 Una: neutral atom potential energy 3090 Unl: non-local potential energy 3091 Uxc0: exchange-correlation energy for alpha spin 3092 Uxc1: exchange-correlation energy for beta spin 3093 Ucore: core-core Coulomb energy 3094 Uhub: LDA+U energy 3095 Ucs: constraint energy for spin orientation 3096 Uzs: Zeeman term for spin magnetic moment 3097 Uzo: Zeeman term for orbital magnetic moment 3098 Uef: electric energy by electric field 3099 UvdW: semi-empirical vdW energy 3100 3101 (see also PRB 72, 045121(2005) for the energy contributions) 3102 3103 3104 3105 Chemical potential (Hartree) -0.234375000000 3106 3107*********************************************************** 3108*********************************************************** 3109 SCF history at MD=43 3110*********************************************************** 3111*********************************************************** 3112 3113 SCF= 1 NormRD= 1.000000000000 Uele= -102.103225530054 3114 SCF= 2 NormRD= 0.000221812428 Uele= -102.103332304929 3115 SCF= 3 NormRD= 0.000211394755 Uele= -102.103343156759 3116 SCF= 4 NormRD= 0.000223242240 Uele= -102.103457548782 3117 SCF= 5 NormRD= 0.000154148778 Uele= -102.103356422687 3118 SCF= 6 NormRD= 0.000049789587 Uele= -102.103391816975 3119 SCF= 7 NormRD= 0.000055413705 Uele= -102.103377978751 3120 SCF= 8 NormRD= 0.000008642105 Uele= -102.103398491033 3121 SCF= 9 NormRD= 0.000004538672 Uele= -102.103398263803 3122 SCF= 10 NormRD= 0.000000527406 Uele= -102.103395429737 3123 SCF= 11 NormRD= 0.000000552802 Uele= -102.103395699984 3124 SCF= 12 NormRD= 0.000000109290 Uele= -102.103395815830 3125 SCF= 13 NormRD= 0.000000149432 Uele= -102.103395805478 3126 SCF= 14 NormRD= 0.000000053122 Uele= -102.103395790749 3127 SCF= 15 NormRD= 0.000000015861 Uele= -102.103395783437 3128 3129******************************************************* 3130 Total energy (Hartree) at MD =43 3131******************************************************* 3132 3133 Uele. -102.103395783437 3134 3135 Ukin. 238.732248691904 3136 UH0. -3932.264888815116 3137 UH1. 0.205028362841 3138 Una. -279.099633188885 3139 Unl. 29.755969339830 3140 Uxc0. -38.617079035780 3141 Uxc1. -38.617079035780 3142 Ucore. 3567.437368386683 3143 Uhub. 0.000000000000 3144 Ucs. 0.000000000000 3145 Uzs. 0.000000000000 3146 Uzo. 0.000000000000 3147 Uef. 0.000000000000 3148 UvdW 0.000000000000 3149 Utot. -452.468065294303 3150 3151 Note: 3152 3153 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3154 3155 Uene: band energy 3156 Ukin: kinetic energy 3157 UH0: electric part of screened Coulomb energy 3158 UH1: difference electron-electron Coulomb energy 3159 Una: neutral atom potential energy 3160 Unl: non-local potential energy 3161 Uxc0: exchange-correlation energy for alpha spin 3162 Uxc1: exchange-correlation energy for beta spin 3163 Ucore: core-core Coulomb energy 3164 Uhub: LDA+U energy 3165 Ucs: constraint energy for spin orientation 3166 Uzs: Zeeman term for spin magnetic moment 3167 Uzo: Zeeman term for orbital magnetic moment 3168 Uef: electric energy by electric field 3169 UvdW: semi-empirical vdW energy 3170 3171 (see also PRB 72, 045121(2005) for the energy contributions) 3172 3173 3174 3175 Chemical potential (Hartree) -0.234375000000 3176 3177*********************************************************** 3178*********************************************************** 3179 SCF history at MD=44 3180*********************************************************** 3181*********************************************************** 3182 3183 SCF= 1 NormRD= 1.000000000000 Uele= -102.103227039565 3184 SCF= 2 NormRD= 0.000406856938 Uele= -102.103398365472 3185 SCF= 3 NormRD= 0.000561238799 Uele= -102.103273815436 3186 SCF= 4 NormRD= 0.000132215592 Uele= -102.103447343108 3187 SCF= 5 NormRD= 0.000190461445 Uele= -102.103376443014 3188 SCF= 6 NormRD= 0.000087828162 Uele= -102.103393490061 3189 SCF= 7 NormRD= 0.000021666257 Uele= -102.103384091645 3190 SCF= 8 NormRD= 0.000011972276 Uele= -102.103398218102 3191 SCF= 9 NormRD= 0.000005091435 Uele= -102.103398799375 3192 SCF= 10 NormRD= 0.000005724712 Uele= -102.103398255688 3193 SCF= 11 NormRD= 0.000001564771 Uele= -102.103396935686 3194 SCF= 12 NormRD= 0.000000285204 Uele= -102.103396738739 3195 SCF= 13 NormRD= 0.000000300068 Uele= -102.103396837719 3196 SCF= 14 NormRD= 0.000000054743 Uele= -102.103396904004 3197 SCF= 15 NormRD= 0.000000054283 Uele= -102.103396898055 3198 3199******************************************************* 3200 Total energy (Hartree) at MD =44 3201******************************************************* 3202 3203 Uele. -102.103396898055 3204 3205 Ukin. 238.732223330393 3206 UH0. -3932.265836894861 3207 UH1. 0.205029149551 3208 Una. -279.099613074916 3209 Unl. 29.755956155319 3210 Uxc0. -38.617084251235 3211 Uxc1. -38.617084251235 3212 Ucore. 3567.438343264163 3213 Uhub. 0.000000000000 3214 Ucs. 0.000000000000 3215 Uzs. 0.000000000000 3216 Uzo. 0.000000000000 3217 Uef. 0.000000000000 3218 UvdW 0.000000000000 3219 Utot. -452.468066572822 3220 3221 Note: 3222 3223 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3224 3225 Uene: band energy 3226 Ukin: kinetic energy 3227 UH0: electric part of screened Coulomb energy 3228 UH1: difference electron-electron Coulomb energy 3229 Una: neutral atom potential energy 3230 Unl: non-local potential energy 3231 Uxc0: exchange-correlation energy for alpha spin 3232 Uxc1: exchange-correlation energy for beta spin 3233 Ucore: core-core Coulomb energy 3234 Uhub: LDA+U energy 3235 Ucs: constraint energy for spin orientation 3236 Uzs: Zeeman term for spin magnetic moment 3237 Uzo: Zeeman term for orbital magnetic moment 3238 Uef: electric energy by electric field 3239 UvdW: semi-empirical vdW energy 3240 3241 (see also PRB 72, 045121(2005) for the energy contributions) 3242 3243 3244 3245 Chemical potential (Hartree) -0.234375000000 3246 3247*********************************************************** 3248*********************************************************** 3249 SCF history at MD=45 3250*********************************************************** 3251*********************************************************** 3252 3253 SCF= 1 NormRD= 1.000000000000 Uele= -102.103310054390 3254 SCF= 2 NormRD= 0.000203891211 Uele= -102.103416604941 3255 SCF= 3 NormRD= 0.000223513634 Uele= -102.103390973364 3256 SCF= 4 NormRD= 0.000170983966 Uele= -102.103503786974 3257 SCF= 5 NormRD= 0.000139443436 Uele= -102.103429372184 3258 SCF= 6 NormRD= 0.000058878153 Uele= -102.103448887157 3259 SCF= 7 NormRD= 0.000026478844 Uele= -102.103442157878 3260 SCF= 8 NormRD= 0.000010904834 Uele= -102.103451119514 3261 SCF= 9 NormRD= 0.000002071683 Uele= -102.103451720028 3262 SCF= 10 NormRD= 0.000001960986 Uele= -102.103450122781 3263 SCF= 11 NormRD= 0.000000638773 Uele= -102.103450126116 3264 3265******************************************************* 3266 Total energy (Hartree) at MD =45 3267******************************************************* 3268 3269 Uele. -102.103450126116 3270 3271 Ukin. 238.732126987338 3272 UH0. -3932.268077974242 3273 UH1. 0.205030092666 3274 Una. -279.099482106052 3275 Unl. 29.755924637704 3276 Uxc0. -38.617088063066 3277 Uxc1. -38.617088063066 3278 Ucore. 3567.440585161151 3279 Uhub. 0.000000000000 3280 Ucs. 0.000000000000 3281 Uzs. 0.000000000000 3282 Uzo. 0.000000000000 3283 Uef. 0.000000000000 3284 UvdW 0.000000000000 3285 Utot. -452.468069327567 3286 3287 Note: 3288 3289 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3290 3291 Uene: band energy 3292 Ukin: kinetic energy 3293 UH0: electric part of screened Coulomb energy 3294 UH1: difference electron-electron Coulomb energy 3295 Una: neutral atom potential energy 3296 Unl: non-local potential energy 3297 Uxc0: exchange-correlation energy for alpha spin 3298 Uxc1: exchange-correlation energy for beta spin 3299 Ucore: core-core Coulomb energy 3300 Uhub: LDA+U energy 3301 Ucs: constraint energy for spin orientation 3302 Uzs: Zeeman term for spin magnetic moment 3303 Uzo: Zeeman term for orbital magnetic moment 3304 Uef: electric energy by electric field 3305 UvdW: semi-empirical vdW energy 3306 3307 (see also PRB 72, 045121(2005) for the energy contributions) 3308 3309 3310 3311 Chemical potential (Hartree) -0.234375000000 3312 3313*********************************************************** 3314*********************************************************** 3315 SCF history at MD=46 3316*********************************************************** 3317*********************************************************** 3318 3319 SCF= 1 NormRD= 1.000000000000 Uele= -102.103188314336 3320 SCF= 2 NormRD= 0.002360797640 Uele= -102.103873336684 3321 SCF= 3 NormRD= 0.003507268847 Uele= -102.102748136211 3322 SCF= 4 NormRD= 0.000289046477 Uele= -102.103407739509 3323 SCF= 5 NormRD= 0.000127386727 Uele= -102.103385264382 3324 SCF= 6 NormRD= 0.000094182723 Uele= -102.103366457208 3325 SCF= 7 NormRD= 0.000032723357 Uele= -102.103367166174 3326 SCF= 8 NormRD= 0.000026772326 Uele= -102.103367849486 3327 SCF= 9 NormRD= 0.000006121271 Uele= -102.103365308104 3328 SCF= 10 NormRD= 0.000001562499 Uele= -102.103365631354 3329 SCF= 11 NormRD= 0.000000687346 Uele= -102.103366125061 3330 SCF= 12 NormRD= 0.000000534999 Uele= -102.103366108378 3331 SCF= 13 NormRD= 0.000000204059 Uele= -102.103366048945 3332 SCF= 14 NormRD= 0.000000019759 Uele= -102.103366048128 3333 3334******************************************************* 3335 Total energy (Hartree) at MD =46 3336******************************************************* 3337 3338 Uele. -102.103366048128 3339 3340 Ukin. 238.731953181112 3341 UH0. -3932.267028555643 3342 UH1. 0.205029102371 3343 Una. -279.099208988608 3344 Unl. 29.755916885946 3345 Uxc0. -38.617068688313 3346 Uxc1. -38.617068688313 3347 Ucore. 3567.439406496583 3348 Uhub. 0.000000000000 3349 Ucs. 0.000000000000 3350 Uzs. 0.000000000000 3351 Uzo. 0.000000000000 3352 Uef. 0.000000000000 3353 UvdW 0.000000000000 3354 Utot. -452.468069254865 3355 3356 Note: 3357 3358 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3359 3360 Uene: band energy 3361 Ukin: kinetic energy 3362 UH0: electric part of screened Coulomb energy 3363 UH1: difference electron-electron Coulomb energy 3364 Una: neutral atom potential energy 3365 Unl: non-local potential energy 3366 Uxc0: exchange-correlation energy for alpha spin 3367 Uxc1: exchange-correlation energy for beta spin 3368 Ucore: core-core Coulomb energy 3369 Uhub: LDA+U energy 3370 Ucs: constraint energy for spin orientation 3371 Uzs: Zeeman term for spin magnetic moment 3372 Uzo: Zeeman term for orbital magnetic moment 3373 Uef: electric energy by electric field 3374 UvdW: semi-empirical vdW energy 3375 3376 (see also PRB 72, 045121(2005) for the energy contributions) 3377 3378 3379 3380 Chemical potential (Hartree) -0.234375000000 3381 3382*********************************************************** 3383*********************************************************** 3384 SCF history at MD=47 3385*********************************************************** 3386*********************************************************** 3387 3388 SCF= 1 NormRD= 1.000000000000 Uele= -102.102977787970 3389 SCF= 2 NormRD= 0.000170512030 Uele= -102.103037482181 3390 SCF= 3 NormRD= 0.000239885376 Uele= -102.102967616702 3391 SCF= 4 NormRD= 0.000048474241 Uele= -102.103025266600 3392 SCF= 5 NormRD= 0.000069687943 Uele= -102.103011532743 3393 SCF= 6 NormRD= 0.000032056912 Uele= -102.103011513814 3394 SCF= 7 NormRD= 0.000012164160 Uele= -102.103011413484 3395 SCF= 8 NormRD= 0.000007996642 Uele= -102.103013134109 3396 SCF= 9 NormRD= 0.000002124593 Uele= -102.103013566721 3397 SCF= 10 NormRD= 0.000001666707 Uele= -102.103013478642 3398 SCF= 11 NormRD= 0.000001242957 Uele= -102.103013243026 3399 SCF= 12 NormRD= 0.000000117372 Uele= -102.103013120055 3400 SCF= 13 NormRD= 0.000000105686 Uele= -102.103013156327 3401 SCF= 14 NormRD= 0.000000016176 Uele= -102.103013181496 3402 SCF= 15 NormRD= 0.000000023008 Uele= -102.103013176737 3403 3404******************************************************* 3405 Total energy (Hartree) at MD =47 3406******************************************************* 3407 3408 Uele. -102.103013176737 3409 3410 Ukin. 238.731312840051 3411 UH0. -3932.261729741019 3412 UH1. 0.205024488202 3413 Una. -279.098187834381 3414 Unl. 29.755901585696 3415 Uxc0. -38.616988934484 3416 Uxc1. -38.616988934484 3417 Ucore. 3567.433588315402 3418 Uhub. 0.000000000000 3419 Ucs. 0.000000000000 3420 Uzs. 0.000000000000 3421 Uzo. 0.000000000000 3422 Uef. 0.000000000000 3423 UvdW 0.000000000000 3424 Utot. -452.468068215017 3425 3426 Note: 3427 3428 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3429 3430 Uene: band energy 3431 Ukin: kinetic energy 3432 UH0: electric part of screened Coulomb energy 3433 UH1: difference electron-electron Coulomb energy 3434 Una: neutral atom potential energy 3435 Unl: non-local potential energy 3436 Uxc0: exchange-correlation energy for alpha spin 3437 Uxc1: exchange-correlation energy for beta spin 3438 Ucore: core-core Coulomb energy 3439 Uhub: LDA+U energy 3440 Ucs: constraint energy for spin orientation 3441 Uzs: Zeeman term for spin magnetic moment 3442 Uzo: Zeeman term for orbital magnetic moment 3443 Uef: electric energy by electric field 3444 UvdW: semi-empirical vdW energy 3445 3446 (see also PRB 72, 045121(2005) for the energy contributions) 3447 3448 3449 3450 Chemical potential (Hartree) -0.234375000000 3451 3452*********************************************************** 3453*********************************************************** 3454 SCF history at MD=48 3455*********************************************************** 3456*********************************************************** 3457 3458 SCF= 1 NormRD= 1.000000000000 Uele= -102.102974520994 3459 SCF= 2 NormRD= 0.000678105447 Uele= -102.102800703827 3460 SCF= 3 NormRD= 0.001006967092 Uele= -102.103133739300 3461 SCF= 4 NormRD= 0.000088287836 Uele= -102.102954925878 3462 SCF= 5 NormRD= 0.000070835163 Uele= -102.102963599488 3463 SCF= 6 NormRD= 0.000028119367 Uele= -102.102957336812 3464 SCF= 7 NormRD= 0.000014236549 Uele= -102.102957726159 3465 SCF= 8 NormRD= 0.000016251521 Uele= -102.102960813987 3466 SCF= 9 NormRD= 0.000003091776 Uele= -102.102961997836 3467 SCF= 10 NormRD= 0.000001248591 Uele= -102.102961701838 3468 SCF= 11 NormRD= 0.000001048061 Uele= -102.102961215063 3469 SCF= 12 NormRD= 0.000000171519 Uele= -102.102961197295 3470 SCF= 13 NormRD= 0.000000155981 Uele= -102.102961233867 3471 SCF= 14 NormRD= 0.000000014967 Uele= -102.102961255248 3472 SCF= 15 NormRD= 0.000000030685 Uele= -102.102961242583 3473 SCF= 16 NormRD= 0.000000013455 Uele= -102.102961238344 3474 3475******************************************************* 3476 Total energy (Hartree) at MD =48 3477******************************************************* 3478 3479 Uele. -102.102961238344 3480 3481 Ukin. 238.731180745169 3482 UH0. -3932.261631500822 3483 UH1. 0.205024157877 3484 Una. -279.097989598062 3485 Unl. 29.755890516462 3486 Uxc0. -38.616978105043 3487 Uxc1. -38.616978105043 3488 Ucore. 3567.433413216897 3489 Uhub. 0.000000000000 3490 Ucs. 0.000000000000 3491 Uzs. 0.000000000000 3492 Uzo. 0.000000000000 3493 Uef. 0.000000000000 3494 UvdW 0.000000000000 3495 Utot. -452.468068672564 3496 3497 Note: 3498 3499 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3500 3501 Uene: band energy 3502 Ukin: kinetic energy 3503 UH0: electric part of screened Coulomb energy 3504 UH1: difference electron-electron Coulomb energy 3505 Una: neutral atom potential energy 3506 Unl: non-local potential energy 3507 Uxc0: exchange-correlation energy for alpha spin 3508 Uxc1: exchange-correlation energy for beta spin 3509 Ucore: core-core Coulomb energy 3510 Uhub: LDA+U energy 3511 Ucs: constraint energy for spin orientation 3512 Uzs: Zeeman term for spin magnetic moment 3513 Uzo: Zeeman term for orbital magnetic moment 3514 Uef: electric energy by electric field 3515 UvdW: semi-empirical vdW energy 3516 3517 (see also PRB 72, 045121(2005) for the energy contributions) 3518 3519 3520 3521 Chemical potential (Hartree) -0.234375000000 3522 3523*********************************************************** 3524*********************************************************** 3525 SCF history at MD=49 3526*********************************************************** 3527*********************************************************** 3528 3529 SCF= 1 NormRD= 1.000000000000 Uele= -102.102787583158 3530 SCF= 2 NormRD= 0.000105125471 Uele= -102.102743138728 3531 SCF= 3 NormRD= 0.000128059850 Uele= -102.102744797042 3532 SCF= 4 NormRD= 0.000052863413 Uele= -102.102698019321 3533 SCF= 5 NormRD= 0.000073576964 Uele= -102.102734988414 3534 SCF= 6 NormRD= 0.000021013026 Uele= -102.102717994657 3535 SCF= 7 NormRD= 0.000015363731 Uele= -102.102720662938 3536 SCF= 8 NormRD= 0.000004252382 Uele= -102.102715351574 3537 SCF= 9 NormRD= 0.000001768628 Uele= -102.102715857708 3538 SCF= 10 NormRD= 0.000001422244 Uele= -102.102716373463 3539 SCF= 11 NormRD= 0.000000634393 Uele= -102.102716424197 3540 SCF= 12 NormRD= 0.000000092115 Uele= -102.102716420891 3541 3542******************************************************* 3543 Total energy (Hartree) at MD =49 3544******************************************************* 3545 3546 Uele. -102.102716420891 3547 3548 Ukin. 238.730735630629 3549 UH0. -3932.259997843304 3550 UH1. 0.205022474287 3551 Una. -279.097314403681 3552 Unl. 29.755862625611 3553 Uxc0. -38.616936342911 3554 Uxc1. -38.616936342911 3555 Ucore. 3567.431494047067 3556 Uhub. 0.000000000000 3557 Ucs. 0.000000000000 3558 Uzs. 0.000000000000 3559 Uzo. 0.000000000000 3560 Uef. 0.000000000000 3561 UvdW 0.000000000000 3562 Utot. -452.468070155214 3563 3564 Note: 3565 3566 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3567 3568 Uene: band energy 3569 Ukin: kinetic energy 3570 UH0: electric part of screened Coulomb energy 3571 UH1: difference electron-electron Coulomb energy 3572 Una: neutral atom potential energy 3573 Unl: non-local potential energy 3574 Uxc0: exchange-correlation energy for alpha spin 3575 Uxc1: exchange-correlation energy for beta spin 3576 Ucore: core-core Coulomb energy 3577 Uhub: LDA+U energy 3578 Ucs: constraint energy for spin orientation 3579 Uzs: Zeeman term for spin magnetic moment 3580 Uzo: Zeeman term for orbital magnetic moment 3581 Uef: electric energy by electric field 3582 UvdW: semi-empirical vdW energy 3583 3584 (see also PRB 72, 045121(2005) for the energy contributions) 3585 3586 3587 3588 Chemical potential (Hartree) -0.234375000000 3589 3590*********************************************************** 3591*********************************************************** 3592 SCF history at MD=50 3593*********************************************************** 3594*********************************************************** 3595 3596 SCF= 1 NormRD= 1.000000000000 Uele= -102.103415205654 3597 SCF= 2 NormRD= 0.000364484828 Uele= -102.103293726345 3598 SCF= 3 NormRD= 0.000532959459 Uele= -102.103456478113 3599 SCF= 4 NormRD= 0.000064353272 Uele= -102.103333201958 3600 SCF= 5 NormRD= 0.000091232609 Uele= -102.103348826081 3601 SCF= 6 NormRD= 0.000021485459 Uele= -102.103354209640 3602 SCF= 7 NormRD= 0.000017736071 Uele= -102.103351240536 3603 SCF= 8 NormRD= 0.000013267737 Uele= -102.103349343116 3604 SCF= 9 NormRD= 0.000002969421 Uele= -102.103349224411 3605 SCF= 10 NormRD= 0.000002410092 Uele= -102.103349155815 3606 SCF= 11 NormRD= 0.000002019084 Uele= -102.103349444181 3607 SCF= 12 NormRD= 0.000000124774 Uele= -102.103349632590 3608 SCF= 13 NormRD= 0.000000143407 Uele= -102.103349572001 3609 SCF= 14 NormRD= 0.000000037839 Uele= -102.103349549235 3610 SCF= 15 NormRD= 0.000000026736 Uele= -102.103349551685 3611 3612******************************************************* 3613 Total energy (Hartree) at MD =50 3614******************************************************* 3615 3616 Uele. -102.103349551685 3617 3618 Ukin. 238.731842135700 3619 UH0. -3932.265166770662 3620 UH1. 0.205027335199 3621 Una. -279.099007871345 3622 Unl. 29.755922213878 3623 Uxc0. -38.617046978640 3624 Uxc1. -38.617046978640 3625 Ucore. 3567.437409113557 3626 Uhub. 0.000000000000 3627 Ucs. 0.000000000000 3628 Uzs. 0.000000000000 3629 Uzo. 0.000000000000 3630 Uef. 0.000000000000 3631 UvdW 0.000000000000 3632 Utot. -452.468067800953 3633 3634 Note: 3635 3636 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3637 3638 Uene: band energy 3639 Ukin: kinetic energy 3640 UH0: electric part of screened Coulomb energy 3641 UH1: difference electron-electron Coulomb energy 3642 Una: neutral atom potential energy 3643 Unl: non-local potential energy 3644 Uxc0: exchange-correlation energy for alpha spin 3645 Uxc1: exchange-correlation energy for beta spin 3646 Ucore: core-core Coulomb energy 3647 Uhub: LDA+U energy 3648 Ucs: constraint energy for spin orientation 3649 Uzs: Zeeman term for spin magnetic moment 3650 Uzo: Zeeman term for orbital magnetic moment 3651 Uef: electric energy by electric field 3652 UvdW: semi-empirical vdW energy 3653 3654 (see also PRB 72, 045121(2005) for the energy contributions) 3655 3656 3657 3658 Chemical potential (Hartree) -0.234375000000 3659 3660*********************************************************** 3661*********************************************************** 3662 SCF history at MD=51 3663*********************************************************** 3664*********************************************************** 3665 3666 SCF= 1 NormRD= 1.000000000000 Uele= -102.102846021423 3667 SCF= 2 NormRD= 0.000088304827 Uele= -102.102875434404 3668 SCF= 3 NormRD= 0.000084113619 Uele= -102.102863974441 3669 SCF= 4 NormRD= 0.000111679657 Uele= -102.102906948300 3670 SCF= 5 NormRD= 0.000059866980 Uele= -102.102872132220 3671 SCF= 6 NormRD= 0.000034962594 Uele= -102.102882219981 3672 SCF= 7 NormRD= 0.000013482840 Uele= -102.102877340221 3673 SCF= 8 NormRD= 0.000006258418 Uele= -102.102880350077 3674 SCF= 9 NormRD= 0.000001395136 Uele= -102.102880978209 3675 SCF= 10 NormRD= 0.000001436956 Uele= -102.102880259994 3676 SCF= 11 NormRD= 0.000000316730 Uele= -102.102880187591 3677 SCF= 12 NormRD= 0.000000237173 Uele= -102.102880215471 3678 SCF= 13 NormRD= 0.000000135882 Uele= -102.102880265429 3679 SCF= 14 NormRD= 0.000000025605 Uele= -102.102880288524 3680 SCF= 15 NormRD= 0.000000028235 Uele= -102.102880282272 3681 3682******************************************************* 3683 Total energy (Hartree) at MD =51 3684******************************************************* 3685 3686 Uele. -102.102880282272 3687 3688 Ukin. 238.731060969052 3689 UH0. -3932.259792415859 3690 UH1. 0.205022642212 3691 Una. -279.097782442404 3692 Unl. 29.755897621469 3693 Uxc0. -38.616957058881 3694 Uxc1. -38.616957058881 3695 Ucore. 3567.431440335372 3696 Uhub. 0.000000000000 3697 Ucs. 0.000000000000 3698 Uzs. 0.000000000000 3699 Uzo. 0.000000000000 3700 Uef. 0.000000000000 3701 UvdW 0.000000000000 3702 Utot. -452.468067407918 3703 3704 Note: 3705 3706 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3707 3708 Uene: band energy 3709 Ukin: kinetic energy 3710 UH0: electric part of screened Coulomb energy 3711 UH1: difference electron-electron Coulomb energy 3712 Una: neutral atom potential energy 3713 Unl: non-local potential energy 3714 Uxc0: exchange-correlation energy for alpha spin 3715 Uxc1: exchange-correlation energy for beta spin 3716 Ucore: core-core Coulomb energy 3717 Uhub: LDA+U energy 3718 Ucs: constraint energy for spin orientation 3719 Uzs: Zeeman term for spin magnetic moment 3720 Uzo: Zeeman term for orbital magnetic moment 3721 Uef: electric energy by electric field 3722 UvdW: semi-empirical vdW energy 3723 3724 (see also PRB 72, 045121(2005) for the energy contributions) 3725 3726 3727 3728 Chemical potential (Hartree) -0.234375000000 3729 3730*********************************************************** 3731*********************************************************** 3732 SCF history at MD=52 3733*********************************************************** 3734*********************************************************** 3735 3736 SCF= 1 NormRD= 1.000000000000 Uele= -102.102839161516 3737 SCF= 2 NormRD= 0.000044943449 Uele= -102.102854660825 3738 SCF= 3 NormRD= 0.000046864897 Uele= -102.102844956917 3739 SCF= 4 NormRD= 0.000046646395 Uele= -102.102869701442 3740 SCF= 5 NormRD= 0.000039365155 Uele= -102.102852646832 3741 SCF= 6 NormRD= 0.000011394830 Uele= -102.102855094085 3742 SCF= 7 NormRD= 0.000010504234 Uele= -102.102855208757 3743 SCF= 8 NormRD= 0.000003204717 Uele= -102.102856556666 3744 SCF= 9 NormRD= 0.000000568363 Uele= -102.102856743252 3745 SCF= 10 NormRD= 0.000000821853 Uele= -102.102856492942 3746 SCF= 11 NormRD= 0.000000376131 Uele= -102.102856443005 3747 SCF= 12 NormRD= 0.000000053065 Uele= -102.102856446344 3748 3749******************************************************* 3750 Total energy (Hartree) at MD =52 3751******************************************************* 3752 3753 Uele. -102.102856446344 3754 3755 Ukin. 238.730985676111 3756 UH0. -3932.259980147628 3757 UH1. 0.205022566460 3758 Una. -279.097670394938 3759 Unl. 29.755888174838 3760 Uxc0. -38.616952162198 3761 Uxc1. -38.616952162198 3762 Ucore. 3567.431590317990 3763 Uhub. 0.000000000000 3764 Ucs. 0.000000000000 3765 Uzs. 0.000000000000 3766 Uzo. 0.000000000000 3767 Uef. 0.000000000000 3768 UvdW 0.000000000000 3769 Utot. -452.468068131563 3770 3771 Note: 3772 3773 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3774 3775 Uene: band energy 3776 Ukin: kinetic energy 3777 UH0: electric part of screened Coulomb energy 3778 UH1: difference electron-electron Coulomb energy 3779 Una: neutral atom potential energy 3780 Unl: non-local potential energy 3781 Uxc0: exchange-correlation energy for alpha spin 3782 Uxc1: exchange-correlation energy for beta spin 3783 Ucore: core-core Coulomb energy 3784 Uhub: LDA+U energy 3785 Ucs: constraint energy for spin orientation 3786 Uzs: Zeeman term for spin magnetic moment 3787 Uzo: Zeeman term for orbital magnetic moment 3788 Uef: electric energy by electric field 3789 UvdW: semi-empirical vdW energy 3790 3791 (see also PRB 72, 045121(2005) for the energy contributions) 3792 3793 3794 3795 Chemical potential (Hartree) -0.234375000000 3796 3797*********************************************************** 3798*********************************************************** 3799 SCF history at MD=53 3800*********************************************************** 3801*********************************************************** 3802 3803 SCF= 1 NormRD= 1.000000000000 Uele= -102.102891250113 3804 SCF= 2 NormRD= 0.000031613232 Uele= -102.102902175462 3805 SCF= 3 NormRD= 0.000028854898 Uele= -102.102898435205 3806 SCF= 4 NormRD= 0.000043435844 Uele= -102.102917991984 3807 SCF= 5 NormRD= 0.000029484035 Uele= -102.102902342171 3808 SCF= 6 NormRD= 0.000011114755 Uele= -102.102905805047 3809 SCF= 7 NormRD= 0.000006819678 Uele= -102.102904725263 3810 SCF= 8 NormRD= 0.000002380279 Uele= -102.102906320515 3811 SCF= 9 NormRD= 0.000000596558 Uele= -102.102906390366 3812 SCF= 10 NormRD= 0.000000937102 Uele= -102.102906227272 3813 SCF= 11 NormRD= 0.000000258682 Uele= -102.102906136099 3814 SCF= 12 NormRD= 0.000000045490 Uele= -102.102906141626 3815 3816******************************************************* 3817 Total energy (Hartree) at MD =53 3818******************************************************* 3819 3820 Uele. -102.102906141626 3821 3822 Ukin. 238.731066810099 3823 UH0. -3932.260277464959 3824 UH1. 0.205022827985 3825 Una. -279.097791971372 3826 Unl. 29.755893614820 3827 Uxc0. -38.616959402323 3828 Uxc1. -38.616959402323 3829 Ucore. 3567.431937206704 3830 Uhub. 0.000000000000 3831 Ucs. 0.000000000000 3832 Uzs. 0.000000000000 3833 Uzo. 0.000000000000 3834 Uef. 0.000000000000 3835 UvdW 0.000000000000 3836 Utot. -452.468067781370 3837 3838 Note: 3839 3840 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3841 3842 Uene: band energy 3843 Ukin: kinetic energy 3844 UH0: electric part of screened Coulomb energy 3845 UH1: difference electron-electron Coulomb energy 3846 Una: neutral atom potential energy 3847 Unl: non-local potential energy 3848 Uxc0: exchange-correlation energy for alpha spin 3849 Uxc1: exchange-correlation energy for beta spin 3850 Ucore: core-core Coulomb energy 3851 Uhub: LDA+U energy 3852 Ucs: constraint energy for spin orientation 3853 Uzs: Zeeman term for spin magnetic moment 3854 Uzo: Zeeman term for orbital magnetic moment 3855 Uef: electric energy by electric field 3856 UvdW: semi-empirical vdW energy 3857 3858 (see also PRB 72, 045121(2005) for the energy contributions) 3859 3860 3861 3862 Chemical potential (Hartree) -0.234375000000 3863 3864*********************************************************** 3865*********************************************************** 3866 SCF history at MD=54 3867*********************************************************** 3868*********************************************************** 3869 3870 SCF= 1 NormRD= 1.000000000000 Uele= -102.102768930252 3871 SCF= 2 NormRD= 0.000470726924 Uele= -102.102660682785 3872 SCF= 3 NormRD= 0.000700628961 Uele= -102.102898149611 3873 SCF= 4 NormRD= 0.000069381482 Uele= -102.102788950601 3874 SCF= 5 NormRD= 0.000042113601 Uele= -102.102790813303 3875 SCF= 6 NormRD= 0.000018662785 Uele= -102.102779960468 3876 SCF= 7 NormRD= 0.000010909923 Uele= -102.102781161342 3877 SCF= 8 NormRD= 0.000010014523 Uele= -102.102784701738 3878 SCF= 9 NormRD= 0.000001632522 Uele= -102.102786173147 3879 SCF= 10 NormRD= 0.000001376593 Uele= -102.102785929045 3880 SCF= 11 NormRD= 0.000001096510 Uele= -102.102785640319 3881 SCF= 12 NormRD= 0.000000068417 Uele= -102.102785436074 3882 SCF= 13 NormRD= 0.000000105133 Uele= -102.102785471592 3883 SCF= 14 NormRD= 0.000000022295 Uele= -102.102785482245 3884 SCF= 15 NormRD= 0.000000022885 Uele= -102.102785479917 3885 3886******************************************************* 3887 Total energy (Hartree) at MD =54 3888******************************************************* 3889 3890 Uele. -102.102785479917 3891 3892 Ukin. 238.730870484759 3893 UH0. -3932.259325148159 3894 UH1. 0.205021989951 3895 Una. -279.097492706953 3896 Unl. 29.755883133306 3897 Uxc0. -38.616939854110 3898 Uxc1. -38.616939854110 3899 Ucore. 3567.430853819714 3900 Uhub. 0.000000000000 3901 Ucs. 0.000000000000 3902 Uzs. 0.000000000000 3903 Uzo. 0.000000000000 3904 Uef. 0.000000000000 3905 UvdW 0.000000000000 3906 Utot. -452.468068135602 3907 3908 Note: 3909 3910 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3911 3912 Uene: band energy 3913 Ukin: kinetic energy 3914 UH0: electric part of screened Coulomb energy 3915 UH1: difference electron-electron Coulomb energy 3916 Una: neutral atom potential energy 3917 Unl: non-local potential energy 3918 Uxc0: exchange-correlation energy for alpha spin 3919 Uxc1: exchange-correlation energy for beta spin 3920 Ucore: core-core Coulomb energy 3921 Uhub: LDA+U energy 3922 Ucs: constraint energy for spin orientation 3923 Uzs: Zeeman term for spin magnetic moment 3924 Uzo: Zeeman term for orbital magnetic moment 3925 Uef: electric energy by electric field 3926 UvdW: semi-empirical vdW energy 3927 3928 (see also PRB 72, 045121(2005) for the energy contributions) 3929 3930 3931 3932 Chemical potential (Hartree) -0.234375000000 3933 3934*********************************************************** 3935*********************************************************** 3936 SCF history at MD=55 3937*********************************************************** 3938*********************************************************** 3939 3940 SCF= 1 NormRD= 1.000000000000 Uele= -102.102759627367 3941 SCF= 2 NormRD= 0.000665552119 Uele= -102.102933818795 3942 SCF= 3 NormRD= 0.000991016023 Uele= -102.102607766851 3943 SCF= 4 NormRD= 0.000102845053 Uele= -102.102778632202 3944 SCF= 5 NormRD= 0.000028271143 Uele= -102.102775832301 3945 SCF= 6 NormRD= 0.000022210247 Uele= -102.102780526564 3946 SCF= 7 NormRD= 0.000007805443 Uele= -102.102780037379 3947 SCF= 8 NormRD= 0.000010280764 Uele= -102.102775616162 3948 SCF= 9 NormRD= 0.000001697393 Uele= -102.102775206123 3949 SCF= 10 NormRD= 0.000001047854 Uele= -102.102775533414 3950 SCF= 11 NormRD= 0.000001082312 Uele= -102.102775905342 3951 SCF= 12 NormRD= 0.000000096650 Uele= -102.102776007132 3952 SCF= 13 NormRD= 0.000000103032 Uele= -102.102775974901 3953 SCF= 14 NormRD= 0.000000013393 Uele= -102.102775955466 3954 SCF= 15 NormRD= 0.000000023859 Uele= -102.102775960194 3955 3956******************************************************* 3957 Total energy (Hartree) at MD =55 3958******************************************************* 3959 3960 Uele. -102.102775960194 3961 3962 Ukin. 238.730843039762 3963 UH0. -3932.259409798284 3964 UH1. 0.205021962196 3965 Una. -279.097451554127 3966 Unl. 29.755880146985 3967 Uxc0. -38.616937944779 3968 Uxc1. -38.616937944779 3969 Ucore. 3567.430923809505 3970 Uhub. 0.000000000000 3971 Ucs. 0.000000000000 3972 Uzs. 0.000000000000 3973 Uzo. 0.000000000000 3974 Uef. 0.000000000000 3975 UvdW 0.000000000000 3976 Utot. -452.468068283521 3977 3978 Note: 3979 3980 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3981 3982 Uene: band energy 3983 Ukin: kinetic energy 3984 UH0: electric part of screened Coulomb energy 3985 UH1: difference electron-electron Coulomb energy 3986 Una: neutral atom potential energy 3987 Unl: non-local potential energy 3988 Uxc0: exchange-correlation energy for alpha spin 3989 Uxc1: exchange-correlation energy for beta spin 3990 Ucore: core-core Coulomb energy 3991 Uhub: LDA+U energy 3992 Ucs: constraint energy for spin orientation 3993 Uzs: Zeeman term for spin magnetic moment 3994 Uzo: Zeeman term for orbital magnetic moment 3995 Uef: electric energy by electric field 3996 UvdW: semi-empirical vdW energy 3997 3998 (see also PRB 72, 045121(2005) for the energy contributions) 3999 4000 4001 4002 Chemical potential (Hartree) -0.234375000000 4003 4004*********************************************************** 4005*********************************************************** 4006 SCF history at MD=56 4007*********************************************************** 4008*********************************************************** 4009 4010 SCF= 1 NormRD= 1.000000000000 Uele= -102.102638384354 4011 SCF= 2 NormRD= 0.000918185450 Uele= -102.102835507421 4012 SCF= 3 NormRD= 0.001368063799 Uele= -102.102366835039 4013 SCF= 4 NormRD= 0.000107884270 Uele= -102.102575544238 4014 SCF= 5 NormRD= 0.000070064083 Uele= -102.102569469036 4015 SCF= 6 NormRD= 0.000043854238 Uele= -102.102590324098 4016 SCF= 7 NormRD= 0.000025388249 Uele= -102.102587835828 4017 SCF= 8 NormRD= 0.000016951086 Uele= -102.102580776157 4018 SCF= 9 NormRD= 0.000002366821 Uele= -102.102576750711 4019 SCF= 10 NormRD= 0.000002616819 Uele= -102.102577243872 4020 SCF= 11 NormRD= 0.000001884545 Uele= -102.102577762331 4021 SCF= 12 NormRD= 0.000000105753 Uele= -102.102578024488 4022 SCF= 13 NormRD= 0.000000139574 Uele= -102.102577944933 4023 SCF= 14 NormRD= 0.000000023940 Uele= -102.102577942494 4024 4025******************************************************* 4026 Total energy (Hartree) at MD =56 4027******************************************************* 4028 4029 Uele. -102.102577942494 4030 4031 Ukin. 238.730529138854 4032 UH0. -3932.259119296390 4033 UH1. 0.205021447515 4034 Una. -279.096989544562 4035 Unl. 29.755856586674 4036 Uxc0. -38.616913710049 4037 Uxc1. -38.616913710049 4038 Ucore. 3567.430458917458 4039 Uhub. 0.000000000000 4040 Ucs. 0.000000000000 4041 Uzs. 0.000000000000 4042 Uzo. 0.000000000000 4043 Uef. 0.000000000000 4044 UvdW 0.000000000000 4045 Utot. -452.468070170551 4046 4047 Note: 4048 4049 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4050 4051 Uene: band energy 4052 Ukin: kinetic energy 4053 UH0: electric part of screened Coulomb energy 4054 UH1: difference electron-electron Coulomb energy 4055 Una: neutral atom potential energy 4056 Unl: non-local potential energy 4057 Uxc0: exchange-correlation energy for alpha spin 4058 Uxc1: exchange-correlation energy for beta spin 4059 Ucore: core-core Coulomb energy 4060 Uhub: LDA+U energy 4061 Ucs: constraint energy for spin orientation 4062 Uzs: Zeeman term for spin magnetic moment 4063 Uzo: Zeeman term for orbital magnetic moment 4064 Uef: electric energy by electric field 4065 UvdW: semi-empirical vdW energy 4066 4067 (see also PRB 72, 045121(2005) for the energy contributions) 4068 4069 4070 4071 Chemical potential (Hartree) -0.234375000000 4072 4073*********************************************************** 4074*********************************************************** 4075 SCF history at MD=57 4076*********************************************************** 4077*********************************************************** 4078 4079 SCF= 1 NormRD= 1.000000000000 Uele= -102.102400097649 4080 SCF= 2 NormRD= 0.006054794306 Uele= -102.102491931385 4081 SCF= 3 NormRD= 0.003771666435 Uele= -102.103144958980 4082 SCF= 4 NormRD= 0.008894250878 Uele= -102.101332417475 4083 SCF= 5 NormRD= 0.004382805972 Uele= -102.104162542671 4084 SCF= 6 NormRD= 0.000553576163 Uele= -102.103368579717 4085 SCF= 7 NormRD= 0.000560062895 Uele= -102.103349345757 4086 SCF= 8 NormRD= 0.000117838348 Uele= -102.103347624398 4087 SCF= 9 NormRD= 0.000195100575 Uele= -102.103372438772 4088 SCF= 10 NormRD= 0.000015504626 Uele= -102.103378499632 4089 SCF= 11 NormRD= 0.000010198308 Uele= -102.103376205355 4090 SCF= 12 NormRD= 0.000004215276 Uele= -102.103371003073 4091 SCF= 13 NormRD= 0.000003047805 Uele= -102.103371310189 4092 SCF= 14 NormRD= 0.000003027870 Uele= -102.103372161686 4093 SCF= 15 NormRD= 0.000000113590 Uele= -102.103372600092 4094 SCF= 16 NormRD= 0.000000218164 Uele= -102.103372521699 4095 SCF= 17 NormRD= 0.000000026635 Uele= -102.103372518690 4096 4097******************************************************* 4098 Total energy (Hartree) at MD =57 4099******************************************************* 4100 4101 Uele. -102.103372518690 4102 4103 Ukin. 238.731703358897 4104 UH0. -3932.262595365312 4105 UH1. 0.205024550497 4106 Una. -279.098737482195 4107 Unl. 29.755930271168 4108 Uxc0. -38.617015538621 4109 Uxc1. -38.617015538621 4110 Ucore. 3567.434640486008 4111 Uhub. 0.000000000000 4112 Ucs. 0.000000000000 4113 Uzs. 0.000000000000 4114 Uzo. 0.000000000000 4115 Uef. 0.000000000000 4116 UvdW 0.000000000000 4117 Utot. -452.468065258178 4118 4119 Note: 4120 4121 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4122 4123 Uene: band energy 4124 Ukin: kinetic energy 4125 UH0: electric part of screened Coulomb energy 4126 UH1: difference electron-electron Coulomb energy 4127 Una: neutral atom potential energy 4128 Unl: non-local potential energy 4129 Uxc0: exchange-correlation energy for alpha spin 4130 Uxc1: exchange-correlation energy for beta spin 4131 Ucore: core-core Coulomb energy 4132 Uhub: LDA+U energy 4133 Ucs: constraint energy for spin orientation 4134 Uzs: Zeeman term for spin magnetic moment 4135 Uzo: Zeeman term for orbital magnetic moment 4136 Uef: electric energy by electric field 4137 UvdW: semi-empirical vdW energy 4138 4139 (see also PRB 72, 045121(2005) for the energy contributions) 4140 4141 4142 4143 Chemical potential (Hartree) -0.234375000000 4144 4145*********************************************************** 4146*********************************************************** 4147 SCF history at MD=58 4148*********************************************************** 4149*********************************************************** 4150 4151 SCF= 1 NormRD= 1.000000000000 Uele= -102.101789161863 4152 SCF= 2 NormRD= 0.000222730703 Uele= -102.101865275071 4153 SCF= 3 NormRD= 0.000309956693 Uele= -102.101775165183 4154 SCF= 4 NormRD= 0.000069213544 Uele= -102.101855336475 4155 SCF= 5 NormRD= 0.000106274705 Uele= -102.101835434340 4156 SCF= 6 NormRD= 0.000026366166 Uele= -102.101835386109 4157 SCF= 7 NormRD= 0.000016816466 Uele= -102.101834781696 4158 SCF= 8 NormRD= 0.000007467111 Uele= -102.101838602969 4159 SCF= 9 NormRD= 0.000001110798 Uele= -102.101838370370 4160 SCF= 10 NormRD= 0.000001230894 Uele= -102.101838179339 4161 SCF= 11 NormRD= 0.000001002618 Uele= -102.101838074085 4162 SCF= 12 NormRD= 0.000000095486 Uele= -102.101838059255 4163 SCF= 13 NormRD= 0.000000058619 Uele= -102.101838138428 4164 SCF= 14 NormRD= 0.000000015219 Uele= -102.101838142723 4165 4166******************************************************* 4167 Total energy (Hartree) at MD =58 4168******************************************************* 4169 4170 Uele. -102.101838142723 4171 4172 Ukin. 238.729388729794 4173 UH0. -3932.255846642757 4174 UH1. 0.205018351278 4175 Una. -279.095276419255 4176 Unl. 29.755784384586 4177 Uxc0. -38.616812450206 4178 Uxc1. -38.616812450206 4179 Ucore. 3567.426483665336 4180 Uhub. 0.000000000000 4181 Ucs. 0.000000000000 4182 Uzs. 0.000000000000 4183 Uzo. 0.000000000000 4184 Uef. 0.000000000000 4185 UvdW 0.000000000000 4186 Utot. -452.468072831428 4187 4188 Note: 4189 4190 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4191 4192 Uene: band energy 4193 Ukin: kinetic energy 4194 UH0: electric part of screened Coulomb energy 4195 UH1: difference electron-electron Coulomb energy 4196 Una: neutral atom potential energy 4197 Unl: non-local potential energy 4198 Uxc0: exchange-correlation energy for alpha spin 4199 Uxc1: exchange-correlation energy for beta spin 4200 Ucore: core-core Coulomb energy 4201 Uhub: LDA+U energy 4202 Ucs: constraint energy for spin orientation 4203 Uzs: Zeeman term for spin magnetic moment 4204 Uzo: Zeeman term for orbital magnetic moment 4205 Uef: electric energy by electric field 4206 UvdW: semi-empirical vdW energy 4207 4208 (see also PRB 72, 045121(2005) for the energy contributions) 4209 4210 4211 4212 Chemical potential (Hartree) -0.234375000000 4213 4214*********************************************************** 4215*********************************************************** 4216 SCF history at MD=59 4217*********************************************************** 4218*********************************************************** 4219 4220 SCF= 1 NormRD= 1.000000000000 Uele= -102.102379708551 4221 SCF= 2 NormRD= 0.002700026451 Uele= -102.103078218333 4222 SCF= 3 NormRD= 0.004020871380 Uele= -102.101749990173 4223 SCF= 4 NormRD= 0.000351219481 Uele= -102.102440305980 4224 SCF= 5 NormRD= 0.000109379701 Uele= -102.102418487586 4225 SCF= 6 NormRD= 0.000077445750 Uele= -102.102436226379 4226 SCF= 7 NormRD= 0.000036021163 Uele= -102.102438670526 4227 SCF= 8 NormRD= 0.000039497144 Uele= -102.102424331663 4228 SCF= 9 NormRD= 0.000004380112 Uele= -102.102418195808 4229 SCF= 10 NormRD= 0.000003134921 Uele= -102.102419855982 4230 SCF= 11 NormRD= 0.000000452191 Uele= -102.102420804829 4231 SCF= 12 NormRD= 0.000000490234 Uele= -102.102420728952 4232 SCF= 13 NormRD= 0.000000387991 Uele= -102.102420643908 4233 SCF= 14 NormRD= 0.000000029694 Uele= -102.102420632063 4234 SCF= 15 NormRD= 0.000000028419 Uele= -102.102420654200 4235 SCF= 16 NormRD= 0.000000016606 Uele= -102.102420652608 4236 4237******************************************************* 4238 Total energy (Hartree) at MD =59 4239******************************************************* 4240 4241 Uele. -102.102420652608 4242 4243 Ukin. 238.730245649204 4244 UH0. -3932.258411093741 4245 UH1. 0.205020379612 4246 Una. -279.096557031621 4247 Unl. 29.755838993760 4248 Uxc0. -38.616887225850 4249 Uxc1. -38.616887225850 4250 Ucore. 3567.429566378411 4251 Uhub. 0.000000000000 4252 Ucs. 0.000000000000 4253 Uzs. 0.000000000000 4254 Uzo. 0.000000000000 4255 Uef. 0.000000000000 4256 UvdW 0.000000000000 4257 Utot. -452.468071176074 4258 4259 Note: 4260 4261 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4262 4263 Uene: band energy 4264 Ukin: kinetic energy 4265 UH0: electric part of screened Coulomb energy 4266 UH1: difference electron-electron Coulomb energy 4267 Una: neutral atom potential energy 4268 Unl: non-local potential energy 4269 Uxc0: exchange-correlation energy for alpha spin 4270 Uxc1: exchange-correlation energy for beta spin 4271 Ucore: core-core Coulomb energy 4272 Uhub: LDA+U energy 4273 Ucs: constraint energy for spin orientation 4274 Uzs: Zeeman term for spin magnetic moment 4275 Uzo: Zeeman term for orbital magnetic moment 4276 Uef: electric energy by electric field 4277 UvdW: semi-empirical vdW energy 4278 4279 (see also PRB 72, 045121(2005) for the energy contributions) 4280 4281 4282 4283 Chemical potential (Hartree) -0.234375000000 4284 4285*********************************************************** 4286*********************************************************** 4287 SCF history at MD=60 4288*********************************************************** 4289*********************************************************** 4290 4291 SCF= 1 NormRD= 1.000000000000 Uele= -102.101502397663 4292 SCF= 2 NormRD= 0.000337485162 Uele= -102.101422504116 4293 SCF= 3 NormRD= 0.000485483454 Uele= -102.101581970775 4294 SCF= 4 NormRD= 0.000048519872 Uele= -102.101506998355 4295 SCF= 5 NormRD= 0.000141584413 Uele= -102.101506052564 4296 SCF= 6 NormRD= 0.000029133447 Uele= -102.101506159952 4297 SCF= 7 NormRD= 0.000019139320 Uele= -102.101507426943 4298 SCF= 8 NormRD= 0.000008077554 Uele= -102.101508833453 4299 SCF= 9 NormRD= 0.000001936517 Uele= -102.101509690928 4300 SCF= 10 NormRD= 0.000001631736 Uele= -102.101509206685 4301 SCF= 11 NormRD= 0.000001148532 Uele= -102.101509123150 4302 SCF= 12 NormRD= 0.000000079640 Uele= -102.101509135605 4303 SCF= 13 NormRD= 0.000000106819 Uele= -102.101509165765 4304 SCF= 14 NormRD= 0.000000020306 Uele= -102.101509168100 4305 4306******************************************************* 4307 Total energy (Hartree) at MD =60 4308******************************************************* 4309 4310 Uele. -102.101509168100 4311 4312 Ukin. 238.728831438799 4313 UH0. -3932.254527859941 4314 UH1. 0.205016527401 4315 Una. -279.094432434393 4316 Unl. 29.755749496658 4317 Uxc0. -38.616761771112 4318 Uxc1. -38.616761771112 4319 Ucore. 3567.424812500068 4320 Uhub. 0.000000000000 4321 Ucs. 0.000000000000 4322 Uzs. 0.000000000000 4323 Uzo. 0.000000000000 4324 Uef. 0.000000000000 4325 UvdW 0.000000000000 4326 Utot. -452.468073873633 4327 4328 Note: 4329 4330 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4331 4332 Uene: band energy 4333 Ukin: kinetic energy 4334 UH0: electric part of screened Coulomb energy 4335 UH1: difference electron-electron Coulomb energy 4336 Una: neutral atom potential energy 4337 Unl: non-local potential energy 4338 Uxc0: exchange-correlation energy for alpha spin 4339 Uxc1: exchange-correlation energy for beta spin 4340 Ucore: core-core Coulomb energy 4341 Uhub: LDA+U energy 4342 Ucs: constraint energy for spin orientation 4343 Uzs: Zeeman term for spin magnetic moment 4344 Uzo: Zeeman term for orbital magnetic moment 4345 Uef: electric energy by electric field 4346 UvdW: semi-empirical vdW energy 4347 4348 (see also PRB 72, 045121(2005) for the energy contributions) 4349 4350 4351 4352 Chemical potential (Hartree) -0.234375000000 4353 4354*********************************************************** 4355*********************************************************** 4356 SCF history at MD=61 4357*********************************************************** 4358*********************************************************** 4359 4360 SCF= 1 NormRD= 1.000000000000 Uele= -102.102103291644 4361 SCF= 2 NormRD= 0.000131324344 Uele= -102.102057465693 4362 SCF= 3 NormRD= 0.000163767187 Uele= -102.102069500277 4363 SCF= 4 NormRD= 0.000063596423 Uele= -102.102023927885 4364 SCF= 5 NormRD= 0.000093333653 Uele= -102.102064899582 4365 SCF= 6 NormRD= 0.000031385059 Uele= -102.102043749885 4366 SCF= 7 NormRD= 0.000013044065 Uele= -102.102048376721 4367 SCF= 8 NormRD= 0.000007235136 Uele= -102.102043583329 4368 SCF= 9 NormRD= 0.000001485505 Uele= -102.102042492234 4369 SCF= 10 NormRD= 0.000001952523 Uele= -102.102043166592 4370 SCF= 11 NormRD= 0.000000924273 Uele= -102.102043473668 4371 SCF= 12 NormRD= 0.000000082819 Uele= -102.102043527904 4372 SCF= 13 NormRD= 0.000000083802 Uele= -102.102043470151 4373 SCF= 14 NormRD= 0.000000017532 Uele= -102.102043461828 4374 4375******************************************************* 4376 Total energy (Hartree) at MD =61 4377******************************************************* 4378 4379 Uele. -102.102043461828 4380 4381 Ukin. 238.729615073236 4382 UH0. -3932.257229823485 4383 UH1. 0.205018399744 4384 Una. -279.095609349593 4385 Unl. 29.755798328984 4386 Uxc0. -38.616830982305 4387 Uxc1. -38.616830982305 4388 Ucore. 3567.427996878662 4389 Uhub. 0.000000000000 4390 Ucs. 0.000000000000 4391 Uzs. 0.000000000000 4392 Uzo. 0.000000000000 4393 Uef. 0.000000000000 4394 UvdW 0.000000000000 4395 Utot. -452.468072457060 4396 4397 Note: 4398 4399 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4400 4401 Uene: band energy 4402 Ukin: kinetic energy 4403 UH0: electric part of screened Coulomb energy 4404 UH1: difference electron-electron Coulomb energy 4405 Una: neutral atom potential energy 4406 Unl: non-local potential energy 4407 Uxc0: exchange-correlation energy for alpha spin 4408 Uxc1: exchange-correlation energy for beta spin 4409 Ucore: core-core Coulomb energy 4410 Uhub: LDA+U energy 4411 Ucs: constraint energy for spin orientation 4412 Uzs: Zeeman term for spin magnetic moment 4413 Uzo: Zeeman term for orbital magnetic moment 4414 Uef: electric energy by electric field 4415 UvdW: semi-empirical vdW energy 4416 4417 (see also PRB 72, 045121(2005) for the energy contributions) 4418 4419 4420 4421 Chemical potential (Hartree) -0.234375000000 4422 4423*********************************************************** 4424*********************************************************** 4425 SCF history at MD=62 4426*********************************************************** 4427*********************************************************** 4428 4429 SCF= 1 NormRD= 1.000000000000 Uele= -102.102027706823 4430 SCF= 2 NormRD= 0.000028308245 Uele= -102.102023722837 4431 SCF= 3 NormRD= 0.000025074964 Uele= -102.102014339515 4432 SCF= 4 NormRD= 0.000036727018 Uele= -102.102018918880 4433 SCF= 5 NormRD= 0.000009854788 Uele= -102.102014217306 4434 SCF= 6 NormRD= 0.000011354958 Uele= -102.102012598287 4435 SCF= 7 NormRD= 0.000005368001 Uele= -102.102014167308 4436 SCF= 8 NormRD= 0.000001715498 Uele= -102.102013509534 4437 SCF= 9 NormRD= 0.000000510002 Uele= -102.102013583020 4438 SCF= 10 NormRD= 0.000000846444 Uele= -102.102013589313 4439 4440******************************************************* 4441 Total energy (Hartree) at MD =62 4442******************************************************* 4443 4444 Uele. -102.102013589313 4445 4446 Ukin. 238.729602982516 4447 UH0. -3932.256966629247 4448 UH1. 0.205018484179 4449 Una. -279.095593830247 4450 Unl. 29.755798124363 4451 Uxc0. -38.616830245276 4452 Uxc1. -38.616830245276 4453 Ucore. 3567.427728852797 4454 Uhub. 0.000000000000 4455 Ucs. 0.000000000000 4456 Uzs. 0.000000000000 4457 Uzo. 0.000000000000 4458 Uef. 0.000000000000 4459 UvdW 0.000000000000 4460 Utot. -452.468072506189 4461 4462 Note: 4463 4464 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4465 4466 Uene: band energy 4467 Ukin: kinetic energy 4468 UH0: electric part of screened Coulomb energy 4469 UH1: difference electron-electron Coulomb energy 4470 Una: neutral atom potential energy 4471 Unl: non-local potential energy 4472 Uxc0: exchange-correlation energy for alpha spin 4473 Uxc1: exchange-correlation energy for beta spin 4474 Ucore: core-core Coulomb energy 4475 Uhub: LDA+U energy 4476 Ucs: constraint energy for spin orientation 4477 Uzs: Zeeman term for spin magnetic moment 4478 Uzo: Zeeman term for orbital magnetic moment 4479 Uef: electric energy by electric field 4480 UvdW: semi-empirical vdW energy 4481 4482 (see also PRB 72, 045121(2005) for the energy contributions) 4483 4484 4485 4486 Chemical potential (Hartree) -0.234375000000 4487 4488*********************************************************** 4489*********************************************************** 4490 SCF history at MD=63 4491*********************************************************** 4492*********************************************************** 4493 4494 SCF= 1 NormRD= 1.000000000000 Uele= -102.101924000929 4495 SCF= 2 NormRD= 0.000328168289 Uele= -102.101940629315 4496 SCF= 3 NormRD= 0.000465473345 Uele= -102.101760387796 4497 SCF= 4 NormRD= 0.000050012157 Uele= -102.101793242648 4498 SCF= 5 NormRD= 0.000119147345 Uele= -102.101813784170 4499 SCF= 6 NormRD= 0.000036047896 Uele= -102.101817480057 4500 SCF= 7 NormRD= 0.000036667427 Uele= -102.101813743788 4501 SCF= 8 NormRD= 0.000016195652 Uele= -102.101807783802 4502 SCF= 9 NormRD= 0.000003034033 Uele= -102.101806754846 4503 SCF= 10 NormRD= 0.000004016533 Uele= -102.101807431128 4504 SCF= 11 NormRD= 0.000001962796 Uele= -102.101808167788 4505 SCF= 12 NormRD= 0.000000163622 Uele= -102.101808152370 4506 SCF= 13 NormRD= 0.000000178255 Uele= -102.101807952359 4507 SCF= 14 NormRD= 0.000000037433 Uele= -102.101807949169 4508 4509******************************************************* 4510 Total energy (Hartree) at MD =63 4511******************************************************* 4512 4513 Uele. -102.101807949169 4514 4515 Ukin. 238.729224275218 4516 UH0. -3932.256900440651 4517 UH1. 0.205017349176 4518 Una. -279.095029541511 4519 Unl. 29.755772266028 4520 Uxc0. -38.616798128843 4521 Uxc1. -38.616798128843 4522 Ucore. 3567.427438627141 4523 Uhub. 0.000000000000 4524 Ucs. 0.000000000000 4525 Uzs. 0.000000000000 4526 Uzo. 0.000000000000 4527 Uef. 0.000000000000 4528 UvdW 0.000000000000 4529 Utot. -452.468073722285 4530 4531 Note: 4532 4533 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4534 4535 Uene: band energy 4536 Ukin: kinetic energy 4537 UH0: electric part of screened Coulomb energy 4538 UH1: difference electron-electron Coulomb energy 4539 Una: neutral atom potential energy 4540 Unl: non-local potential energy 4541 Uxc0: exchange-correlation energy for alpha spin 4542 Uxc1: exchange-correlation energy for beta spin 4543 Ucore: core-core Coulomb energy 4544 Uhub: LDA+U energy 4545 Ucs: constraint energy for spin orientation 4546 Uzs: Zeeman term for spin magnetic moment 4547 Uzo: Zeeman term for orbital magnetic moment 4548 Uef: electric energy by electric field 4549 UvdW: semi-empirical vdW energy 4550 4551 (see also PRB 72, 045121(2005) for the energy contributions) 4552 4553 4554 4555 Chemical potential (Hartree) -0.234375000000 4556 4557*********************************************************** 4558*********************************************************** 4559 SCF history at MD=64 4560*********************************************************** 4561*********************************************************** 4562 4563 SCF= 1 NormRD= 1.000000000000 Uele= -102.101859051581 4564 SCF= 2 NormRD= 0.000120508627 Uele= -102.101813185697 4565 SCF= 3 NormRD= 0.000090297188 Uele= -102.101768083018 4566 SCF= 4 NormRD= 0.000217654427 Uele= -102.101784081369 4567 SCF= 5 NormRD= 0.000039143430 Uele= -102.101753323996 4568 SCF= 6 NormRD= 0.000023909494 Uele= -102.101756797444 4569 SCF= 7 NormRD= 0.000019623067 Uele= -102.101750089622 4570 SCF= 8 NormRD= 0.000007349541 Uele= -102.101751585283 4571 SCF= 9 NormRD= 0.000002251795 Uele= -102.101751196533 4572 SCF= 10 NormRD= 0.000001983009 Uele= -102.101752002106 4573 SCF= 11 NormRD= 0.000000851292 Uele= -102.101752019984 4574 SCF= 12 NormRD= 0.000000181383 Uele= -102.101751972277 4575 SCF= 13 NormRD= 0.000000135597 Uele= -102.101751890889 4576 SCF= 14 NormRD= 0.000000016369 Uele= -102.101751880345 4577 SCF= 15 NormRD= 0.000000017595 Uele= -102.101751899100 4578 SCF= 16 NormRD= 0.000000004919 Uele= -102.101751901413 4579 4580******************************************************* 4581 Total energy (Hartree) at MD =64 4582******************************************************* 4583 4584 Uele. -102.101751901413 4585 4586 Ukin. 238.729223493294 4587 UH0. -3932.257098636680 4588 UH1. 0.205017709817 4589 Una. -279.095048551135 4590 Unl. 29.755773536103 4591 Uxc0. -38.616801105011 4592 Uxc1. -38.616801105011 4593 Ucore. 3567.427660708224 4594 Uhub. 0.000000000000 4595 Ucs. 0.000000000000 4596 Uzs. 0.000000000000 4597 Uzo. 0.000000000000 4598 Uef. 0.000000000000 4599 UvdW 0.000000000000 4600 Utot. -452.468073950398 4601 4602 Note: 4603 4604 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4605 4606 Uene: band energy 4607 Ukin: kinetic energy 4608 UH0: electric part of screened Coulomb energy 4609 UH1: difference electron-electron Coulomb energy 4610 Una: neutral atom potential energy 4611 Unl: non-local potential energy 4612 Uxc0: exchange-correlation energy for alpha spin 4613 Uxc1: exchange-correlation energy for beta spin 4614 Ucore: core-core Coulomb energy 4615 Uhub: LDA+U energy 4616 Ucs: constraint energy for spin orientation 4617 Uzs: Zeeman term for spin magnetic moment 4618 Uzo: Zeeman term for orbital magnetic moment 4619 Uef: electric energy by electric field 4620 UvdW: semi-empirical vdW energy 4621 4622 (see also PRB 72, 045121(2005) for the energy contributions) 4623 4624 4625 4626 Chemical potential (Hartree) -0.234375000000 4627 4628*********************************************************** 4629*********************************************************** 4630 SCF history at MD=65 4631*********************************************************** 4632*********************************************************** 4633 4634 SCF= 1 NormRD= 1.000000000000 Uele= -102.101573668912 4635 SCF= 2 NormRD= 0.000245187547 Uele= -102.101648421192 4636 SCF= 3 NormRD= 0.000355599926 Uele= -102.101537456898 4637 SCF= 4 NormRD= 0.000046592425 Uele= -102.101617059479 4638 SCF= 5 NormRD= 0.000067822529 Uele= -102.101605339996 4639 SCF= 6 NormRD= 0.000023846969 Uele= -102.101604451461 4640 SCF= 7 NormRD= 0.000013959697 Uele= -102.101604781057 4641 SCF= 8 NormRD= 0.000008588303 Uele= -102.101606376557 4642 SCF= 9 NormRD= 0.000002483870 Uele= -102.101606366532 4643 SCF= 10 NormRD= 0.000002069876 Uele= -102.101606326742 4644 SCF= 11 NormRD= 0.000001392068 Uele= -102.101606170439 4645 SCF= 12 NormRD= 0.000000133382 Uele= -102.101606022780 4646 SCF= 13 NormRD= 0.000000105706 Uele= -102.101606064482 4647 SCF= 14 NormRD= 0.000000028127 Uele= -102.101606095193 4648 SCF= 15 NormRD= 0.000000023082 Uele= -102.101606094041 4649 4650******************************************************* 4651 Total energy (Hartree) at MD =65 4652******************************************************* 4653 4654 Uele. -102.101606094041 4655 4656 Ukin. 238.729281946126 4657 UH0. -3932.257667111900 4658 UH1. 0.205019036876 4659 Una. -279.095198563218 4660 Unl. 29.755780059420 4661 Uxc0. -38.616815993116 4662 Uxc1. -38.616815993116 4663 Ucore. 3567.428341749459 4664 Uhub. 0.000000000000 4665 Ucs. 0.000000000000 4666 Uzs. 0.000000000000 4667 Uzo. 0.000000000000 4668 Uef. 0.000000000000 4669 UvdW 0.000000000000 4670 Utot. -452.468074869469 4671 4672 Note: 4673 4674 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4675 4676 Uene: band energy 4677 Ukin: kinetic energy 4678 UH0: electric part of screened Coulomb energy 4679 UH1: difference electron-electron Coulomb energy 4680 Una: neutral atom potential energy 4681 Unl: non-local potential energy 4682 Uxc0: exchange-correlation energy for alpha spin 4683 Uxc1: exchange-correlation energy for beta spin 4684 Ucore: core-core Coulomb energy 4685 Uhub: LDA+U energy 4686 Ucs: constraint energy for spin orientation 4687 Uzs: Zeeman term for spin magnetic moment 4688 Uzo: Zeeman term for orbital magnetic moment 4689 Uef: electric energy by electric field 4690 UvdW: semi-empirical vdW energy 4691 4692 (see also PRB 72, 045121(2005) for the energy contributions) 4693 4694 4695 4696 Chemical potential (Hartree) -0.234375000000 4697 4698*********************************************************** 4699*********************************************************** 4700 SCF history at MD=66 4701*********************************************************** 4702*********************************************************** 4703 4704 SCF= 1 NormRD= 1.000000000000 Uele= -102.100540507080 4705 SCF= 2 NormRD= 0.002741084656 Uele= -102.101032525224 4706 SCF= 3 NormRD= 0.001711239038 Uele= -102.101495005828 4707 SCF= 4 NormRD= 0.003773616230 Uele= -102.101038618166 4708 SCF= 5 NormRD= 0.001957479154 Uele= -102.102175157129 4709 SCF= 6 NormRD= 0.000267697175 Uele= -102.101781082235 4710 SCF= 7 NormRD= 0.000270636787 Uele= -102.101830348883 4711 SCF= 8 NormRD= 0.000079063756 Uele= -102.101824086796 4712 SCF= 9 NormRD= 0.000079476444 Uele= -102.101831266446 4713 SCF= 10 NormRD= 0.000017506748 Uele= -102.101827823559 4714 SCF= 11 NormRD= 0.000003982437 Uele= -102.101827920333 4715 SCF= 12 NormRD= 0.000010096930 Uele= -102.101826977684 4716 SCF= 13 NormRD= 0.000002448808 Uele= -102.101826666347 4717 SCF= 14 NormRD= 0.000000415701 Uele= -102.101826767038 4718 SCF= 15 NormRD= 0.000000117816 Uele= -102.101827124560 4719 SCF= 16 NormRD= 0.000000212010 Uele= -102.101827102341 4720 SCF= 17 NormRD= 0.000000006571 Uele= -102.101827069623 4721 SCF= 18 NormRD= 0.000000013636 Uele= -102.101827079072 4722 4723******************************************************* 4724 Total energy (Hartree) at MD =66 4725******************************************************* 4726 4727 Uele. -102.101827079072 4728 4729 Ukin. 238.728801513587 4730 UH0. -3932.256255006362 4731 UH1. 0.205014508913 4732 Una. -279.094311196878 4733 Unl. 29.755742838970 4734 Uxc0. -38.616747753397 4735 Uxc1. -38.616747753397 4736 Ucore. 3567.426429464109 4737 Uhub. 0.000000000000 4738 Ucs. 0.000000000000 4739 Uzs. 0.000000000000 4740 Uzo. 0.000000000000 4741 Uef. 0.000000000000 4742 UvdW 0.000000000000 4743 Utot. -452.468073384455 4744 4745 Note: 4746 4747 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4748 4749 Uene: band energy 4750 Ukin: kinetic energy 4751 UH0: electric part of screened Coulomb energy 4752 UH1: difference electron-electron Coulomb energy 4753 Una: neutral atom potential energy 4754 Unl: non-local potential energy 4755 Uxc0: exchange-correlation energy for alpha spin 4756 Uxc1: exchange-correlation energy for beta spin 4757 Ucore: core-core Coulomb energy 4758 Uhub: LDA+U energy 4759 Ucs: constraint energy for spin orientation 4760 Uzs: Zeeman term for spin magnetic moment 4761 Uzo: Zeeman term for orbital magnetic moment 4762 Uef: electric energy by electric field 4763 UvdW: semi-empirical vdW energy 4764 4765 (see also PRB 72, 045121(2005) for the energy contributions) 4766 4767 4768 4769 Chemical potential (Hartree) -0.234375000000 4770 4771*********************************************************** 4772*********************************************************** 4773 SCF history at MD=67 4774*********************************************************** 4775*********************************************************** 4776 4777 SCF= 1 NormRD= 1.000000000000 Uele= -102.102081642858 4778 SCF= 2 NormRD= 0.000083101497 Uele= -102.102058479554 4779 SCF= 3 NormRD= 0.000101134126 Uele= -102.102083784031 4780 SCF= 4 NormRD= 0.000047639103 Uele= -102.102052323007 4781 SCF= 5 NormRD= 0.000069483390 Uele= -102.102064752534 4782 SCF= 6 NormRD= 0.000017852367 Uele= -102.102062176513 4783 SCF= 7 NormRD= 0.000014378551 Uele= -102.102064593579 4784 SCF= 8 NormRD= 0.000004760701 Uele= -102.102061776653 4785 SCF= 9 NormRD= 0.000001824916 Uele= -102.102061954850 4786 SCF= 10 NormRD= 0.000002181097 Uele= -102.102062108988 4787 SCF= 11 NormRD= 0.000000420884 Uele= -102.102062111262 4788 4789******************************************************* 4790 Total energy (Hartree) at MD =67 4791******************************************************* 4792 4793 Uele. -102.102062111262 4794 4795 Ukin. 238.729309845499 4796 UH0. -3932.255884752961 4797 UH1. 0.205016109780 4798 Una. -279.095076532083 4799 Unl. 29.755773046606 4800 Uxc0. -38.616792678780 4801 Uxc1. -38.616792678780 4802 Ucore. 3567.426375533923 4803 Uhub. 0.000000000000 4804 Ucs. 0.000000000000 4805 Uzs. 0.000000000000 4806 Uzo. 0.000000000000 4807 Uef. 0.000000000000 4808 UvdW 0.000000000000 4809 Utot. -452.468072106796 4810 4811 Note: 4812 4813 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4814 4815 Uene: band energy 4816 Ukin: kinetic energy 4817 UH0: electric part of screened Coulomb energy 4818 UH1: difference electron-electron Coulomb energy 4819 Una: neutral atom potential energy 4820 Unl: non-local potential energy 4821 Uxc0: exchange-correlation energy for alpha spin 4822 Uxc1: exchange-correlation energy for beta spin 4823 Ucore: core-core Coulomb energy 4824 Uhub: LDA+U energy 4825 Ucs: constraint energy for spin orientation 4826 Uzs: Zeeman term for spin magnetic moment 4827 Uzo: Zeeman term for orbital magnetic moment 4828 Uef: electric energy by electric field 4829 UvdW: semi-empirical vdW energy 4830 4831 (see also PRB 72, 045121(2005) for the energy contributions) 4832 4833 4834 4835 Chemical potential (Hartree) -0.234375000000 4836 4837*********************************************************** 4838*********************************************************** 4839 SCF history at MD=68 4840*********************************************************** 4841*********************************************************** 4842 4843 SCF= 1 NormRD= 1.000000000000 Uele= -102.101672674605 4844 SCF= 2 NormRD= 0.000018842079 Uele= -102.101665700697 4845 SCF= 3 NormRD= 0.000021895520 Uele= -102.101670850593 4846 SCF= 4 NormRD= 0.000015325160 Uele= -102.101661563674 4847 SCF= 5 NormRD= 0.000014745577 Uele= -102.101666311896 4848 SCF= 6 NormRD= 0.000002465336 Uele= -102.101666182048 4849 SCF= 7 NormRD= 0.000004972639 Uele= -102.101665946524 4850 SCF= 8 NormRD= 0.000001336449 Uele= -102.101665549100 4851 SCF= 9 NormRD= 0.000000356880 Uele= -102.101665612598 4852 SCF= 10 NormRD= 0.000000424107 Uele= -102.101665636288 4853 SCF= 11 NormRD= 0.000000191314 Uele= -102.101665654681 4854 SCF= 12 NormRD= 0.000000020475 Uele= -102.101665672572 4855 SCF= 13 NormRD= 0.000000020172 Uele= -102.101665661910 4856 SCF= 14 NormRD= 0.000000006040 Uele= -102.101665656374 4857 4858******************************************************* 4859 Total energy (Hartree) at MD =68 4860******************************************************* 4861 4862 Uele. -102.101665656374 4863 4864 Ukin. 238.729300106159 4865 UH0. -3932.257407390584 4866 UH1. 0.205018725261 4867 Una. -279.095205351725 4868 Unl. 29.755779562632 4869 Uxc0. -38.616814353100 4870 Uxc1. -38.616814353100 4871 Ucore. 3567.428068596426 4872 Uhub. 0.000000000000 4873 Ucs. 0.000000000000 4874 Uzs. 0.000000000000 4875 Uzo. 0.000000000000 4876 Uef. 0.000000000000 4877 UvdW 0.000000000000 4878 Utot. -452.468074458031 4879 4880 Note: 4881 4882 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4883 4884 Uene: band energy 4885 Ukin: kinetic energy 4886 UH0: electric part of screened Coulomb energy 4887 UH1: difference electron-electron Coulomb energy 4888 Una: neutral atom potential energy 4889 Unl: non-local potential energy 4890 Uxc0: exchange-correlation energy for alpha spin 4891 Uxc1: exchange-correlation energy for beta spin 4892 Ucore: core-core Coulomb energy 4893 Uhub: LDA+U energy 4894 Ucs: constraint energy for spin orientation 4895 Uzs: Zeeman term for spin magnetic moment 4896 Uzo: Zeeman term for orbital magnetic moment 4897 Uef: electric energy by electric field 4898 UvdW: semi-empirical vdW energy 4899 4900 (see also PRB 72, 045121(2005) for the energy contributions) 4901 4902 4903 4904 Chemical potential (Hartree) -0.234375000000 4905 4906*********************************************************** 4907*********************************************************** 4908 SCF history at MD=69 4909*********************************************************** 4910*********************************************************** 4911 4912 SCF= 1 NormRD= 1.000000000000 Uele= -102.101500407253 4913 SCF= 2 NormRD= 0.000037864154 Uele= -102.101522199846 4914 SCF= 3 NormRD= 0.000034912072 Uele= -102.101522647842 4915 SCF= 4 NormRD= 0.000050306029 Uele= -102.101554730337 4916 SCF= 5 NormRD= 0.000029669631 Uele= -102.101529151680 4917 SCF= 6 NormRD= 0.000013754835 Uele= -102.101534868719 4918 SCF= 7 NormRD= 0.000007747055 Uele= -102.101533664368 4919 SCF= 8 NormRD= 0.000000934897 Uele= -102.101536976240 4920 SCF= 9 NormRD= 0.000001500408 Uele= -102.101536661091 4921 SCF= 10 NormRD= 0.000000697073 Uele= -102.101536396016 4922 SCF= 11 NormRD= 0.000000133970 Uele= -102.101536385439 4923 SCF= 12 NormRD= 0.000000071104 Uele= -102.101536413665 4924 SCF= 13 NormRD= 0.000000032563 Uele= -102.101536442022 4925 SCF= 14 NormRD= 0.000000009657 Uele= -102.101536442467 4926 4927******************************************************* 4928 Total energy (Hartree) at MD =69 4929******************************************************* 4930 4931 Uele. -102.101536442467 4932 4933 Ukin. 238.729314357853 4934 UH0. -3932.257793345279 4935 UH1. 0.205019662362 4936 Una. -279.095276920718 4937 Unl. 29.755783151834 4938 Uxc0. -38.616823434419 4939 Uxc1. -38.616823434419 4940 Ucore. 3567.428524620589 4941 Uhub. 0.000000000000 4942 Ucs. 0.000000000000 4943 Uzs. 0.000000000000 4944 Uzo. 0.000000000000 4945 Uef. 0.000000000000 4946 UvdW 0.000000000000 4947 Utot. -452.468075342198 4948 4949 Note: 4950 4951 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4952 4953 Uene: band energy 4954 Ukin: kinetic energy 4955 UH0: electric part of screened Coulomb energy 4956 UH1: difference electron-electron Coulomb energy 4957 Una: neutral atom potential energy 4958 Unl: non-local potential energy 4959 Uxc0: exchange-correlation energy for alpha spin 4960 Uxc1: exchange-correlation energy for beta spin 4961 Ucore: core-core Coulomb energy 4962 Uhub: LDA+U energy 4963 Ucs: constraint energy for spin orientation 4964 Uzs: Zeeman term for spin magnetic moment 4965 Uzo: Zeeman term for orbital magnetic moment 4966 Uef: electric energy by electric field 4967 UvdW: semi-empirical vdW energy 4968 4969 (see also PRB 72, 045121(2005) for the energy contributions) 4970 4971 4972 4973 Chemical potential (Hartree) -0.234375000000 4974 4975*********************************************************** 4976*********************************************************** 4977 SCF history at MD=70 4978*********************************************************** 4979*********************************************************** 4980 4981 SCF= 1 NormRD= 1.000000000000 Uele= -102.100816790827 4982 SCF= 2 NormRD= 0.002380920948 Uele= -102.101125228934 4983 SCF= 3 NormRD= 0.001506751819 Uele= -102.101494817571 4984 SCF= 4 NormRD= 0.003492462540 Uele= -102.100987745526 4985 SCF= 5 NormRD= 0.001790787552 Uele= -102.101955351904 4986 SCF= 6 NormRD= 0.000205391874 Uele= -102.101680910460 4987 SCF= 7 NormRD= 0.000196399907 Uele= -102.101700197076 4988 SCF= 8 NormRD= 0.000072658598 Uele= -102.101690084121 4989 SCF= 9 NormRD= 0.000063087875 Uele= -102.101706189332 4990 SCF= 10 NormRD= 0.000019967965 Uele= -102.101700533353 4991 SCF= 11 NormRD= 0.000002597442 Uele= -102.101701176684 4992 SCF= 12 NormRD= 0.000006027996 Uele= -102.101699770799 4993 SCF= 13 NormRD= 0.000002551216 Uele= -102.101699540844 4994 SCF= 14 NormRD= 0.000000445570 Uele= -102.101699680464 4995 SCF= 15 NormRD= 0.000000081329 Uele= -102.101700072185 4996 SCF= 16 NormRD= 0.000000202953 Uele= -102.101700043514 4997 SCF= 17 NormRD= 0.000000044773 Uele= -102.101700019922 4998 SCF= 18 NormRD= 0.000000020034 Uele= -102.101700020521 4999 5000******************************************************* 5001 Total energy (Hartree) at MD =70 5002******************************************************* 5003 5004 Uele. -102.101700020521 5005 5006 Ukin. 238.729096757345 5007 UH0. -3932.257436535857 5008 UH1. 0.205017429568 5009 Una. -279.094854988619 5010 Unl. 29.755771836361 5011 Uxc0. -38.616788691007 5012 Uxc1. -38.616788691007 5013 Ucore. 3567.427909051211 5014 Uhub. 0.000000000000 5015 Ucs. 0.000000000000 5016 Uzs. 0.000000000000 5017 Uzo. 0.000000000000 5018 Uef. 0.000000000000 5019 UvdW 0.000000000000 5020 Utot. -452.468073832003 5021 5022 Note: 5023 5024 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5025 5026 Uene: band energy 5027 Ukin: kinetic energy 5028 UH0: electric part of screened Coulomb energy 5029 UH1: difference electron-electron Coulomb energy 5030 Una: neutral atom potential energy 5031 Unl: non-local potential energy 5032 Uxc0: exchange-correlation energy for alpha spin 5033 Uxc1: exchange-correlation energy for beta spin 5034 Ucore: core-core Coulomb energy 5035 Uhub: LDA+U energy 5036 Ucs: constraint energy for spin orientation 5037 Uzs: Zeeman term for spin magnetic moment 5038 Uzo: Zeeman term for orbital magnetic moment 5039 Uef: electric energy by electric field 5040 UvdW: semi-empirical vdW energy 5041 5042 (see also PRB 72, 045121(2005) for the energy contributions) 5043 5044 5045 5046 Chemical potential (Hartree) -0.234375000000 5047 5048*********************************************************** 5049*********************************************************** 5050 SCF history at MD=71 5051*********************************************************** 5052*********************************************************** 5053 5054 SCF= 1 NormRD= 1.000000000000 Uele= -102.102152985074 5055 SCF= 2 NormRD= 0.000150889801 Uele= -102.102095769839 5056 SCF= 3 NormRD= 0.000184531155 Uele= -102.102137426041 5057 SCF= 4 NormRD= 0.000083793539 Uele= -102.102068880762 5058 SCF= 5 NormRD= 0.000127012666 Uele= -102.102101746062 5059 SCF= 6 NormRD= 0.000039546466 Uele= -102.102094407979 5060 SCF= 7 NormRD= 0.000020483152 Uele= -102.102098738656 5061 SCF= 8 NormRD= 0.000009984295 Uele= -102.102092297071 5062 SCF= 9 NormRD= 0.000002424685 Uele= -102.102092226871 5063 SCF= 10 NormRD= 0.000002645446 Uele= -102.102092518758 5064 SCF= 11 NormRD= 0.000001651777 Uele= -102.102092816847 5065 SCF= 12 NormRD= 0.000000131291 Uele= -102.102092958022 5066 SCF= 13 NormRD= 0.000000126033 Uele= -102.102092842118 5067 SCF= 14 NormRD= 0.000000028681 Uele= -102.102092835812 5068 5069******************************************************* 5070 Total energy (Hartree) at MD =71 5071******************************************************* 5072 5073 Uele. -102.102092835812 5074 5075 Ukin. 238.729239341308 5076 UH0. -3932.255939917027 5077 UH1. 0.205015571513 5078 Una. -279.094945525785 5079 Unl. 29.755774596407 5080 Uxc0. -38.616781860733 5081 Uxc1. -38.616781860733 5082 Ucore. 3567.426347837839 5083 Uhub. 0.000000000000 5084 Ucs. 0.000000000000 5085 Uzs. 0.000000000000 5086 Uzo. 0.000000000000 5087 Uef. 0.000000000000 5088 UvdW 0.000000000000 5089 Utot. -452.468071817212 5090 5091 Note: 5092 5093 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5094 5095 Uene: band energy 5096 Ukin: kinetic energy 5097 UH0: electric part of screened Coulomb energy 5098 UH1: difference electron-electron Coulomb energy 5099 Una: neutral atom potential energy 5100 Unl: non-local potential energy 5101 Uxc0: exchange-correlation energy for alpha spin 5102 Uxc1: exchange-correlation energy for beta spin 5103 Ucore: core-core Coulomb energy 5104 Uhub: LDA+U energy 5105 Ucs: constraint energy for spin orientation 5106 Uzs: Zeeman term for spin magnetic moment 5107 Uzo: Zeeman term for orbital magnetic moment 5108 Uef: electric energy by electric field 5109 UvdW: semi-empirical vdW energy 5110 5111 (see also PRB 72, 045121(2005) for the energy contributions) 5112 5113 5114 5115 Chemical potential (Hartree) -0.234375000000 5116 5117*********************************************************** 5118*********************************************************** 5119 SCF history at MD=72 5120*********************************************************** 5121*********************************************************** 5122 5123 SCF= 1 NormRD= 1.000000000000 Uele= -102.101736208546 5124 SCF= 2 NormRD= 0.000069441018 Uele= -102.101717422856 5125 SCF= 3 NormRD= 0.000064018381 Uele= -102.101718554218 5126 SCF= 4 NormRD= 0.000082959237 Uele= -102.101689938000 5127 SCF= 5 NormRD= 0.000050629155 Uele= -102.101716036189 5128 SCF= 6 NormRD= 0.000025442620 Uele= -102.101703975091 5129 SCF= 7 NormRD= 0.000012184166 Uele= -102.101710434644 5130 SCF= 8 NormRD= 0.000003735616 Uele= -102.101705868325 5131 SCF= 9 NormRD= 0.000001202779 Uele= -102.101706058613 5132 SCF= 10 NormRD= 0.000001009327 Uele= -102.101706375483 5133 SCF= 11 NormRD= 0.000000395956 Uele= -102.101706575547 5134 SCF= 12 NormRD= 0.000000122493 Uele= -102.101706571990 5135 5136******************************************************* 5137 Total energy (Hartree) at MD =72 5138******************************************************* 5139 5140 Uele. -102.101706571990 5141 5142 Ukin. 238.729155793747 5143 UH0. -3932.257606744683 5144 UH1. 0.205017844088 5145 Una. -279.094951781817 5146 Unl. 29.755775335151 5147 Uxc0. -38.616795442094 5148 Uxc1. -38.616795442094 5149 Ucore. 3567.428126567380 5150 Uhub. 0.000000000000 5151 Ucs. 0.000000000000 5152 Uzs. 0.000000000000 5153 Uzo. 0.000000000000 5154 Uef. 0.000000000000 5155 UvdW 0.000000000000 5156 Utot. -452.468073870322 5157 5158 Note: 5159 5160 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5161 5162 Uene: band energy 5163 Ukin: kinetic energy 5164 UH0: electric part of screened Coulomb energy 5165 UH1: difference electron-electron Coulomb energy 5166 Una: neutral atom potential energy 5167 Unl: non-local potential energy 5168 Uxc0: exchange-correlation energy for alpha spin 5169 Uxc1: exchange-correlation energy for beta spin 5170 Ucore: core-core Coulomb energy 5171 Uhub: LDA+U energy 5172 Ucs: constraint energy for spin orientation 5173 Uzs: Zeeman term for spin magnetic moment 5174 Uzo: Zeeman term for orbital magnetic moment 5175 Uef: electric energy by electric field 5176 UvdW: semi-empirical vdW energy 5177 5178 (see also PRB 72, 045121(2005) for the energy contributions) 5179 5180 5181 5182 Chemical potential (Hartree) -0.234375000000 5183 5184*********************************************************** 5185*********************************************************** 5186 SCF history at MD=73 5187*********************************************************** 5188*********************************************************** 5189 5190 SCF= 1 NormRD= 1.000000000000 Uele= -102.101571227625 5191 SCF= 2 NormRD= 0.000492004335 Uele= -102.101733849928 5192 SCF= 3 NormRD= 0.000719845876 Uele= -102.101518755447 5193 SCF= 4 NormRD= 0.000093978052 Uele= -102.101682475661 5194 SCF= 5 NormRD= 0.000097874616 Uele= -102.101663051339 5195 SCF= 6 NormRD= 0.000063992146 Uele= -102.101657161722 5196 SCF= 7 NormRD= 0.000015112390 Uele= -102.101654776383 5197 SCF= 8 NormRD= 0.000012278484 Uele= -102.101659414599 5198 SCF= 9 NormRD= 0.000002655930 Uele= -102.101659304565 5199 SCF= 10 NormRD= 0.000001352045 Uele= -102.101659392239 5200 SCF= 11 NormRD= 0.000001203515 Uele= -102.101658926775 5201 SCF= 12 NormRD= 0.000000155761 Uele= -102.101658917914 5202 5203******************************************************* 5204 Total energy (Hartree) at MD =73 5205******************************************************* 5206 5207 Uele. -102.101658917914 5208 5209 Ukin. 238.729380573026 5210 UH0. -3932.258708940664 5211 UH1. 0.205020040284 5212 Una. -279.095351940865 5213 Unl. 29.755791152361 5214 Uxc0. -38.616826429668 5215 Uxc1. -38.616826429668 5216 Ucore. 3567.429447388785 5217 Uhub. 0.000000000000 5218 Ucs. 0.000000000000 5219 Uzs. 0.000000000000 5220 Uzo. 0.000000000000 5221 Uef. 0.000000000000 5222 UvdW 0.000000000000 5223 Utot. -452.468074586409 5224 5225 Note: 5226 5227 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5228 5229 Uene: band energy 5230 Ukin: kinetic energy 5231 UH0: electric part of screened Coulomb energy 5232 UH1: difference electron-electron Coulomb energy 5233 Una: neutral atom potential energy 5234 Unl: non-local potential energy 5235 Uxc0: exchange-correlation energy for alpha spin 5236 Uxc1: exchange-correlation energy for beta spin 5237 Ucore: core-core Coulomb energy 5238 Uhub: LDA+U energy 5239 Ucs: constraint energy for spin orientation 5240 Uzs: Zeeman term for spin magnetic moment 5241 Uzo: Zeeman term for orbital magnetic moment 5242 Uef: electric energy by electric field 5243 UvdW: semi-empirical vdW energy 5244 5245 (see also PRB 72, 045121(2005) for the energy contributions) 5246 5247 5248 5249 Chemical potential (Hartree) -0.234375000000 5250 5251*********************************************************** 5252*********************************************************** 5253 SCF history at MD=74 5254*********************************************************** 5255*********************************************************** 5256 5257 SCF= 1 NormRD= 1.000000000000 Uele= -102.101547232119 5258 SCF= 2 NormRD= 0.000090354585 Uele= -102.101580337268 5259 SCF= 3 NormRD= 0.000110386207 Uele= -102.101567281556 5260 SCF= 4 NormRD= 0.000046305896 Uele= -102.101606525144 5261 SCF= 5 NormRD= 0.000067942522 Uele= -102.101578251620 5262 SCF= 6 NormRD= 0.000024243589 Uele= -102.101591434243 5263 SCF= 7 NormRD= 0.000011171904 Uele= -102.101587588383 5264 SCF= 8 NormRD= 0.000003791148 Uele= -102.101591738034 5265 SCF= 9 NormRD= 0.000001200268 Uele= -102.101591708225 5266 SCF= 10 NormRD= 0.000001154890 Uele= -102.101591383731 5267 SCF= 11 NormRD= 0.000000504241 Uele= -102.101591207610 5268 SCF= 12 NormRD= 0.000000103595 Uele= -102.101591207223 5269 5270******************************************************* 5271 Total energy (Hartree) at MD =74 5272******************************************************* 5273 5274 Uele. -102.101591207223 5275 5276 Ukin. 238.729363996300 5277 UH0. -3932.259050377700 5278 UH1. 0.205020471417 5279 Una. -279.095350691397 5280 Unl. 29.755790266331 5281 Uxc0. -38.616829163198 5282 Uxc1. -38.616829163198 5283 Ucore. 3567.429809637760 5284 Uhub. 0.000000000000 5285 Ucs. 0.000000000000 5286 Uzs. 0.000000000000 5287 Uzo. 0.000000000000 5288 Uef. 0.000000000000 5289 UvdW 0.000000000000 5290 Utot. -452.468075023684 5291 5292 Note: 5293 5294 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5295 5296 Uene: band energy 5297 Ukin: kinetic energy 5298 UH0: electric part of screened Coulomb energy 5299 UH1: difference electron-electron Coulomb energy 5300 Una: neutral atom potential energy 5301 Unl: non-local potential energy 5302 Uxc0: exchange-correlation energy for alpha spin 5303 Uxc1: exchange-correlation energy for beta spin 5304 Ucore: core-core Coulomb energy 5305 Uhub: LDA+U energy 5306 Ucs: constraint energy for spin orientation 5307 Uzs: Zeeman term for spin magnetic moment 5308 Uzo: Zeeman term for orbital magnetic moment 5309 Uef: electric energy by electric field 5310 UvdW: semi-empirical vdW energy 5311 5312 (see also PRB 72, 045121(2005) for the energy contributions) 5313 5314 5315 5316 Chemical potential (Hartree) -0.234375000000 5317 5318*********************************************************** 5319*********************************************************** 5320 SCF history at MD=75 5321*********************************************************** 5322*********************************************************** 5323 5324 SCF= 1 NormRD= 1.000000000000 Uele= -102.101916864614 5325 SCF= 2 NormRD= 0.000133221424 Uele= -102.101941076804 5326 SCF= 3 NormRD= 0.000167540954 Uele= -102.101996711483 5327 SCF= 4 NormRD= 0.000051287271 Uele= -102.102004822901 5328 SCF= 5 NormRD= 0.000084248359 Uele= -102.101989210079 5329 SCF= 6 NormRD= 0.000013833261 Uele= -102.101990285263 5330 SCF= 7 NormRD= 0.000013406892 Uele= -102.101993345279 5331 SCF= 8 NormRD= 0.000010710363 Uele= -102.101999293666 5332 SCF= 9 NormRD= 0.000001540279 Uele= -102.101997277299 5333 SCF= 10 NormRD= 0.000001354490 Uele= -102.101996697225 5334 SCF= 11 NormRD= 0.000000556500 Uele= -102.101996353815 5335 SCF= 12 NormRD= 0.000000176428 Uele= -102.101996345744 5336 5337******************************************************* 5338 Total energy (Hartree) at MD =75 5339******************************************************* 5340 5341 Uele. -102.101996345744 5342 5343 Ukin. 238.729381456975 5344 UH0. -3932.256673306191 5345 UH1. 0.205017277078 5346 Una. -279.095219539320 5347 Unl. 29.755791670915 5348 Uxc0. -38.616802774621 5349 Uxc1. -38.616802774621 5350 Ucore. 3567.427235917703 5351 Uhub. 0.000000000000 5352 Ucs. 0.000000000000 5353 Uzs. 0.000000000000 5354 Uzo. 0.000000000000 5355 Uef. 0.000000000000 5356 UvdW 0.000000000000 5357 Utot. -452.468072072081 5358 5359 Note: 5360 5361 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5362 5363 Uene: band energy 5364 Ukin: kinetic energy 5365 UH0: electric part of screened Coulomb energy 5366 UH1: difference electron-electron Coulomb energy 5367 Una: neutral atom potential energy 5368 Unl: non-local potential energy 5369 Uxc0: exchange-correlation energy for alpha spin 5370 Uxc1: exchange-correlation energy for beta spin 5371 Ucore: core-core Coulomb energy 5372 Uhub: LDA+U energy 5373 Ucs: constraint energy for spin orientation 5374 Uzs: Zeeman term for spin magnetic moment 5375 Uzo: Zeeman term for orbital magnetic moment 5376 Uef: electric energy by electric field 5377 UvdW: semi-empirical vdW energy 5378 5379 (see also PRB 72, 045121(2005) for the energy contributions) 5380 5381 5382 5383 Chemical potential (Hartree) -0.234375000000 5384 5385*********************************************************** 5386*********************************************************** 5387 SCF history at MD=76 5388*********************************************************** 5389*********************************************************** 5390 5391 SCF= 1 NormRD= 1.000000000000 Uele= -102.102948157811 5392 SCF= 2 NormRD= 0.003841671657 Uele= -102.102714435727 5393 SCF= 3 NormRD= 0.002702727083 Uele= -102.101910137808 5394 SCF= 4 NormRD= 0.005241879639 Uele= -102.102927704624 5395 SCF= 5 NormRD= 0.003447728017 Uele= -102.101299247119 5396 SCF= 6 NormRD= 0.000277357165 Uele= -102.101710894667 5397 SCF= 7 NormRD= 0.000459891213 Uele= -102.101719818747 5398 SCF= 8 NormRD= 0.000097921344 Uele= -102.101714071736 5399 SCF= 9 NormRD= 0.000101765124 Uele= -102.101713969533 5400 SCF= 10 NormRD= 0.000010750831 Uele= -102.101706347438 5401 SCF= 11 NormRD= 0.000004765784 Uele= -102.101706789978 5402 SCF= 12 NormRD= 0.000003880977 Uele= -102.101710007997 5403 SCF= 13 NormRD= 0.000001062414 Uele= -102.101709673907 5404 SCF= 14 NormRD= 0.000001781037 Uele= -102.101709045355 5405 SCF= 15 NormRD= 0.000000079942 Uele= -102.101708794314 5406 SCF= 16 NormRD= 0.000000216119 Uele= -102.101708829031 5407 SCF= 17 NormRD= 0.000000028858 Uele= -102.101708844176 5408 SCF= 18 NormRD= 0.000000052624 Uele= -102.101708839955 5409 5410******************************************************* 5411 Total energy (Hartree) at MD =76 5412******************************************************* 5413 5414 Uele. -102.101708839955 5415 5416 Ukin. 238.729337096198 5417 UH0. -3932.258197384411 5418 UH1. 0.205019339463 5419 Una. -279.095262747013 5420 Unl. 29.755786224757 5421 Uxc0. -38.616818459960 5422 Uxc1. -38.616818459960 5423 Ucore. 3567.428879980815 5424 Uhub. 0.000000000000 5425 Ucs. 0.000000000000 5426 Uzs. 0.000000000000 5427 Uzo. 0.000000000000 5428 Uef. 0.000000000000 5429 UvdW 0.000000000000 5430 Utot. -452.468074410110 5431 5432 Note: 5433 5434 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5435 5436 Uene: band energy 5437 Ukin: kinetic energy 5438 UH0: electric part of screened Coulomb energy 5439 UH1: difference electron-electron Coulomb energy 5440 Una: neutral atom potential energy 5441 Unl: non-local potential energy 5442 Uxc0: exchange-correlation energy for alpha spin 5443 Uxc1: exchange-correlation energy for beta spin 5444 Ucore: core-core Coulomb energy 5445 Uhub: LDA+U energy 5446 Ucs: constraint energy for spin orientation 5447 Uzs: Zeeman term for spin magnetic moment 5448 Uzo: Zeeman term for orbital magnetic moment 5449 Uef: electric energy by electric field 5450 UvdW: semi-empirical vdW energy 5451 5452 (see also PRB 72, 045121(2005) for the energy contributions) 5453 5454 5455 5456 Chemical potential (Hartree) -0.234375000000 5457 5458*********************************************************** 5459*********************************************************** 5460 SCF history at MD=77 5461*********************************************************** 5462*********************************************************** 5463 5464 SCF= 1 NormRD= 1.000000000000 Uele= -102.101701604052 5465 SCF= 2 NormRD= 0.000913192055 Uele= -102.101496519703 5466 SCF= 3 NormRD= 0.001348775557 Uele= -102.101945898008 5467 SCF= 4 NormRD= 0.000125025876 Uele= -102.101729238900 5468 SCF= 5 NormRD= 0.000155232803 Uele= -102.101738217568 5469 SCF= 6 NormRD= 0.000080435585 Uele= -102.101721464897 5470 SCF= 7 NormRD= 0.000035883692 Uele= -102.101725028102 5471 SCF= 8 NormRD= 0.000023072114 Uele= -102.101730694362 5472 SCF= 9 NormRD= 0.000004421647 Uele= -102.101733966060 5473 SCF= 10 NormRD= 0.000002423713 Uele= -102.101733280019 5474 SCF= 11 NormRD= 0.000003291006 Uele= -102.101732505993 5475 SCF= 12 NormRD= 0.000000175384 Uele= -102.101732327621 5476 SCF= 13 NormRD= 0.000000095146 Uele= -102.101732577431 5477 SCF= 14 NormRD= 0.000000052907 Uele= -102.101732574067 5478 5479******************************************************* 5480 Total energy (Hartree) at MD =77 5481******************************************************* 5482 5483 Uele. -102.101732574067 5484 5485 Ukin. 238.729178483988 5486 UH0. -3932.257099045428 5487 UH1. 0.205017952361 5488 Una. -279.094998800639 5489 Unl. 29.755771160569 5490 Uxc0. -38.616799018049 5491 Uxc1. -38.616799018049 5492 Ucore. 3567.427654353840 5493 Uhub. 0.000000000000 5494 Ucs. 0.000000000000 5495 Uzs. 0.000000000000 5496 Uzo. 0.000000000000 5497 Uef. 0.000000000000 5498 UvdW 0.000000000000 5499 Utot. -452.468073931407 5500 5501 Note: 5502 5503 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5504 5505 Uene: band energy 5506 Ukin: kinetic energy 5507 UH0: electric part of screened Coulomb energy 5508 UH1: difference electron-electron Coulomb energy 5509 Una: neutral atom potential energy 5510 Unl: non-local potential energy 5511 Uxc0: exchange-correlation energy for alpha spin 5512 Uxc1: exchange-correlation energy for beta spin 5513 Ucore: core-core Coulomb energy 5514 Uhub: LDA+U energy 5515 Ucs: constraint energy for spin orientation 5516 Uzs: Zeeman term for spin magnetic moment 5517 Uzo: Zeeman term for orbital magnetic moment 5518 Uef: electric energy by electric field 5519 UvdW: semi-empirical vdW energy 5520 5521 (see also PRB 72, 045121(2005) for the energy contributions) 5522 5523 5524 5525 Chemical potential (Hartree) -0.234375000000 5526 5527*********************************************************** 5528*********************************************************** 5529 SCF history at MD=78 5530*********************************************************** 5531*********************************************************** 5532 5533 SCF= 1 NormRD= 1.000000000000 Uele= -102.101589750870 5534 SCF= 2 NormRD= 0.000093109148 Uele= -102.101606556430 5535 SCF= 3 NormRD= 0.000091059345 Uele= -102.101621470500 5536 SCF= 4 NormRD= 0.000098499896 Uele= -102.101640787056 5537 SCF= 5 NormRD= 0.000048445064 Uele= -102.101622044683 5538 SCF= 6 NormRD= 0.000021627624 Uele= -102.101635608500 5539 SCF= 7 NormRD= 0.000019881246 Uele= -102.101628022709 5540 SCF= 8 NormRD= 0.000004802737 Uele= -102.101633471081 5541 SCF= 9 NormRD= 0.000001683851 Uele= -102.101633580939 5542 SCF= 10 NormRD= 0.000002056211 Uele= -102.101633213004 5543 SCF= 11 NormRD= 0.000000867223 Uele= -102.101633179125 5544 SCF= 12 NormRD= 0.000000084740 Uele= -102.101633184236 5545 5546******************************************************* 5547 Total energy (Hartree) at MD =78 5548******************************************************* 5549 5550 Uele. -102.101633184236 5551 5552 Ukin. 238.729562132559 5553 UH0. -3932.260294954179 5554 UH1. 0.205021801945 5555 Una. -279.095654378101 5556 Unl. 29.755807686464 5557 Uxc0. -38.616849564726 5558 Uxc1. -38.616849564726 5559 Ucore. 3567.431182194793 5560 Uhub. 0.000000000000 5561 Ucs. 0.000000000000 5562 Uzs. 0.000000000000 5563 Uzo. 0.000000000000 5564 Uef. 0.000000000000 5565 UvdW 0.000000000000 5566 Utot. -452.468074645969 5567 5568 Note: 5569 5570 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5571 5572 Uene: band energy 5573 Ukin: kinetic energy 5574 UH0: electric part of screened Coulomb energy 5575 UH1: difference electron-electron Coulomb energy 5576 Una: neutral atom potential energy 5577 Unl: non-local potential energy 5578 Uxc0: exchange-correlation energy for alpha spin 5579 Uxc1: exchange-correlation energy for beta spin 5580 Ucore: core-core Coulomb energy 5581 Uhub: LDA+U energy 5582 Ucs: constraint energy for spin orientation 5583 Uzs: Zeeman term for spin magnetic moment 5584 Uzo: Zeeman term for orbital magnetic moment 5585 Uef: electric energy by electric field 5586 UvdW: semi-empirical vdW energy 5587 5588 (see also PRB 72, 045121(2005) for the energy contributions) 5589 5590 5591 5592 Chemical potential (Hartree) -0.234375000000 5593 5594*********************************************************** 5595*********************************************************** 5596 SCF history at MD=79 5597*********************************************************** 5598*********************************************************** 5599 5600 SCF= 1 NormRD= 1.000000000000 Uele= -102.101751230335 5601 SCF= 2 NormRD= 0.000366552366 Uele= -102.101693901121 5602 SCF= 3 NormRD= 0.000534365494 Uele= -102.101878635870 5603 SCF= 4 NormRD= 0.000064212155 Uele= -102.101823203745 5604 SCF= 5 NormRD= 0.000120279860 Uele= -102.101814866136 5605 SCF= 6 NormRD= 0.000027464579 Uele= -102.101804402004 5606 SCF= 7 NormRD= 0.000030568334 Uele= -102.101808720149 5607 SCF= 8 NormRD= 0.000008661936 Uele= -102.101812485892 5608 SCF= 9 NormRD= 0.000001737805 Uele= -102.101813973665 5609 SCF= 10 NormRD= 0.000002913117 Uele= -102.101813034674 5610 SCF= 11 NormRD= 0.000000709956 Uele= -102.101812893794 5611 SCF= 12 NormRD= 0.000000145704 Uele= -102.101812963614 5612 SCF= 13 NormRD= 0.000000131294 Uele= -102.101813046640 5613 SCF= 14 NormRD= 0.000000039065 Uele= -102.101813058539 5614 SCF= 15 NormRD= 0.000000055687 Uele= -102.101813055344 5615 5616******************************************************* 5617 Total energy (Hartree) at MD =79 5618******************************************************* 5619 5620 Uele. -102.101813055344 5621 5622 Ukin. 238.729488761334 5623 UH0. -3932.257912693960 5624 UH1. 0.205019339595 5625 Una. -279.095465668633 5626 Unl. 29.755805573898 5627 Uxc0. -38.616825660562 5628 Uxc1. -38.616825660562 5629 Ucore. 3567.428642965913 5630 Uhub. 0.000000000000 5631 Ucs. 0.000000000000 5632 Uzs. 0.000000000000 5633 Uzo. 0.000000000000 5634 Uef. 0.000000000000 5635 UvdW 0.000000000000 5636 Utot. -452.468073042976 5637 5638 Note: 5639 5640 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5641 5642 Uene: band energy 5643 Ukin: kinetic energy 5644 UH0: electric part of screened Coulomb energy 5645 UH1: difference electron-electron Coulomb energy 5646 Una: neutral atom potential energy 5647 Unl: non-local potential energy 5648 Uxc0: exchange-correlation energy for alpha spin 5649 Uxc1: exchange-correlation energy for beta spin 5650 Ucore: core-core Coulomb energy 5651 Uhub: LDA+U energy 5652 Ucs: constraint energy for spin orientation 5653 Uzs: Zeeman term for spin magnetic moment 5654 Uzo: Zeeman term for orbital magnetic moment 5655 Uef: electric energy by electric field 5656 UvdW: semi-empirical vdW energy 5657 5658 (see also PRB 72, 045121(2005) for the energy contributions) 5659 5660 5661 5662 Chemical potential (Hartree) -0.234375000000 5663 5664*********************************************************** 5665*********************************************************** 5666 SCF history at MD=80 5667*********************************************************** 5668*********************************************************** 5669 5670 SCF= 1 NormRD= 1.000000000000 Uele= -102.101653257054 5671 SCF= 2 NormRD= 0.000073115072 Uele= -102.101678116364 5672 SCF= 3 NormRD= 0.000078420223 Uele= -102.101668954474 5673 SCF= 4 NormRD= 0.000066394171 Uele= -102.101708522719 5674 SCF= 5 NormRD= 0.000054263671 Uele= -102.101678019483 5675 SCF= 6 NormRD= 0.000020471636 Uele= -102.101688144102 5676 SCF= 7 NormRD= 0.000012965006 Uele= -102.101684820831 5677 SCF= 8 NormRD= 0.000002972771 Uele= -102.101689123629 5678 SCF= 9 NormRD= 0.000001179504 Uele= -102.101688991692 5679 SCF= 10 NormRD= 0.000001554042 Uele= -102.101688810096 5680 SCF= 11 NormRD= 0.000000517574 Uele= -102.101688736683 5681 SCF= 12 NormRD= 0.000000093348 Uele= -102.101688730180 5682 5683******************************************************* 5684 Total energy (Hartree) at MD =80 5685******************************************************* 5686 5687 Uele. -102.101688730180 5688 5689 Ukin. 238.729553563282 5690 UH0. -3932.259936259931 5691 UH1. 0.205021284346 5692 Una. -279.095618318217 5693 Unl. 29.755807404423 5694 Uxc0. -38.616844700121 5695 Uxc1. -38.616844700121 5696 Ucore. 3567.430787213779 5697 Uhub. 0.000000000000 5698 Ucs. 0.000000000000 5699 Uzs. 0.000000000000 5700 Uzo. 0.000000000000 5701 Uef. 0.000000000000 5702 UvdW 0.000000000000 5703 Utot. -452.468074512560 5704 5705 Note: 5706 5707 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5708 5709 Uene: band energy 5710 Ukin: kinetic energy 5711 UH0: electric part of screened Coulomb energy 5712 UH1: difference electron-electron Coulomb energy 5713 Una: neutral atom potential energy 5714 Unl: non-local potential energy 5715 Uxc0: exchange-correlation energy for alpha spin 5716 Uxc1: exchange-correlation energy for beta spin 5717 Ucore: core-core Coulomb energy 5718 Uhub: LDA+U energy 5719 Ucs: constraint energy for spin orientation 5720 Uzs: Zeeman term for spin magnetic moment 5721 Uzo: Zeeman term for orbital magnetic moment 5722 Uef: electric energy by electric field 5723 UvdW: semi-empirical vdW energy 5724 5725 (see also PRB 72, 045121(2005) for the energy contributions) 5726 5727 5728 5729 Chemical potential (Hartree) -0.234375000000 5730 5731*********************************************************** 5732*********************************************************** 5733 SCF history at MD=81 5734*********************************************************** 5735*********************************************************** 5736 5737 SCF= 1 NormRD= 1.000000000000 Uele= -102.101892149510 5738 SCF= 2 NormRD= 0.000810397760 Uele= -102.102086808380 5739 SCF= 3 NormRD= 0.001196686580 Uele= -102.101686766111 5740 SCF= 4 NormRD= 0.000094227699 Uele= -102.101898340379 5741 SCF= 5 NormRD= 0.000157200589 Uele= -102.101882659792 5742 SCF= 6 NormRD= 0.000031745721 Uele= -102.101892786620 5743 SCF= 7 NormRD= 0.000037171293 Uele= -102.101892153641 5744 SCF= 8 NormRD= 0.000019361041 Uele= -102.101888880994 5745 SCF= 9 NormRD= 0.000004455410 Uele= -102.101887843110 5746 SCF= 10 NormRD= 0.000003821697 Uele= -102.101888101540 5747 SCF= 11 NormRD= 0.000002768852 Uele= -102.101888372965 5748 SCF= 12 NormRD= 0.000000166165 Uele= -102.101888475706 5749 SCF= 13 NormRD= 0.000000257255 Uele= -102.101888420803 5750 SCF= 14 NormRD= 0.000000054767 Uele= -102.101888407150 5751 SCF= 15 NormRD= 0.000000048292 Uele= -102.101888412648 5752 5753******************************************************* 5754 Total energy (Hartree) at MD =81 5755******************************************************* 5756 5757 Uele. -102.101888412648 5758 5759 Ukin. 238.729609124597 5760 UH0. -3932.260258723411 5761 UH1. 0.205020737993 5762 Una. -279.095622604912 5763 Unl. 29.755807270689 5764 Uxc0. -38.616840447556 5765 Uxc1. -38.616840447556 5766 Ucore. 3567.431051595233 5767 Uhub. 0.000000000000 5768 Ucs. 0.000000000000 5769 Uzs. 0.000000000000 5770 Uzo. 0.000000000000 5771 Uef. 0.000000000000 5772 UvdW 0.000000000000 5773 Utot. -452.468073494922 5774 5775 Note: 5776 5777 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5778 5779 Uene: band energy 5780 Ukin: kinetic energy 5781 UH0: electric part of screened Coulomb energy 5782 UH1: difference electron-electron Coulomb energy 5783 Una: neutral atom potential energy 5784 Unl: non-local potential energy 5785 Uxc0: exchange-correlation energy for alpha spin 5786 Uxc1: exchange-correlation energy for beta spin 5787 Ucore: core-core Coulomb energy 5788 Uhub: LDA+U energy 5789 Ucs: constraint energy for spin orientation 5790 Uzs: Zeeman term for spin magnetic moment 5791 Uzo: Zeeman term for orbital magnetic moment 5792 Uef: electric energy by electric field 5793 UvdW: semi-empirical vdW energy 5794 5795 (see also PRB 72, 045121(2005) for the energy contributions) 5796 5797 5798 5799 Chemical potential (Hartree) -0.234375000000 5800 5801*********************************************************** 5802*********************************************************** 5803 SCF history at MD=82 5804*********************************************************** 5805*********************************************************** 5806 5807 SCF= 1 NormRD= 1.000000000000 Uele= -102.101856898449 5808 SCF= 2 NormRD= 0.000065043567 Uele= -102.101869438952 5809 SCF= 3 NormRD= 0.000059881377 Uele= -102.101865256619 5810 SCF= 4 NormRD= 0.000080386816 Uele= -102.101890547571 5811 SCF= 5 NormRD= 0.000034193741 Uele= -102.101869959950 5812 SCF= 6 NormRD= 0.000020625713 Uele= -102.101878537064 5813 SCF= 7 NormRD= 0.000015444112 Uele= -102.101872405779 5814 SCF= 8 NormRD= 0.000002314965 Uele= -102.101876289347 5815 SCF= 9 NormRD= 0.000001202837 Uele= -102.101876115042 5816 SCF= 10 NormRD= 0.000000903078 Uele= -102.101875930489 5817 SCF= 11 NormRD= 0.000000395809 Uele= -102.101875861483 5818 SCF= 12 NormRD= 0.000000106263 Uele= -102.101875866500 5819 5820******************************************************* 5821 Total energy (Hartree) at MD =82 5822******************************************************* 5823 5824 Uele. -102.101875866500 5825 5826 Ukin. 238.729668822573 5827 UH0. -3932.261929294898 5828 UH1. 0.205021967167 5829 Una. -279.095721097620 5830 Unl. 29.755806600547 5831 Uxc0. -38.616852085162 5832 Uxc1. -38.616852085162 5833 Ucore. 3567.432783199433 5834 Uhub. 0.000000000000 5835 Ucs. 0.000000000000 5836 Uzs. 0.000000000000 5837 Uzo. 0.000000000000 5838 Uef. 0.000000000000 5839 UvdW 0.000000000000 5840 Utot. -452.468073973121 5841 5842 Note: 5843 5844 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5845 5846 Uene: band energy 5847 Ukin: kinetic energy 5848 UH0: electric part of screened Coulomb energy 5849 UH1: difference electron-electron Coulomb energy 5850 Una: neutral atom potential energy 5851 Unl: non-local potential energy 5852 Uxc0: exchange-correlation energy for alpha spin 5853 Uxc1: exchange-correlation energy for beta spin 5854 Ucore: core-core Coulomb energy 5855 Uhub: LDA+U energy 5856 Ucs: constraint energy for spin orientation 5857 Uzs: Zeeman term for spin magnetic moment 5858 Uzo: Zeeman term for orbital magnetic moment 5859 Uef: electric energy by electric field 5860 UvdW: semi-empirical vdW energy 5861 5862 (see also PRB 72, 045121(2005) for the energy contributions) 5863 5864 5865 5866 Chemical potential (Hartree) -0.234375000000 5867 5868*********************************************************** 5869*********************************************************** 5870 SCF history at MD=83 5871*********************************************************** 5872*********************************************************** 5873 5874 SCF= 1 NormRD= 1.000000000000 Uele= -102.101874012214 5875 SCF= 2 NormRD= 0.000043029385 Uele= -102.101876023607 5876 SCF= 3 NormRD= 0.000037341914 Uele= -102.101871323736 5877 SCF= 4 NormRD= 0.000059941865 Uele= -102.101880983099 5878 SCF= 5 NormRD= 0.000020324728 Uele= -102.101872258443 5879 SCF= 6 NormRD= 0.000008784205 Uele= -102.101875077981 5880 SCF= 7 NormRD= 0.000014485955 Uele= -102.101870925044 5881 SCF= 8 NormRD= 0.000001318819 Uele= -102.101874176262 5882 SCF= 9 NormRD= 0.000000791761 Uele= -102.101874096994 5883 SCF= 10 NormRD= 0.000000919020 Uele= -102.101873975239 5884 SCF= 11 NormRD= 0.000000182291 Uele= -102.101873984476 5885 5886******************************************************* 5887 Total energy (Hartree) at MD =83 5888******************************************************* 5889 5890 Uele. -102.101873984476 5891 5892 Ukin. 238.729668454697 5893 UH0. -3932.261929145566 5894 UH1. 0.205021984968 5895 Una. -279.095720688432 5896 Unl. 29.755805726128 5897 Uxc0. -38.616852209734 5898 Uxc1. -38.616852209734 5899 Ucore. 3567.432783986011 5900 Uhub. 0.000000000000 5901 Ucs. 0.000000000000 5902 Uzs. 0.000000000000 5903 Uzo. 0.000000000000 5904 Uef. 0.000000000000 5905 UvdW 0.000000000000 5906 Utot. -452.468074101661 5907 5908 Note: 5909 5910 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5911 5912 Uene: band energy 5913 Ukin: kinetic energy 5914 UH0: electric part of screened Coulomb energy 5915 UH1: difference electron-electron Coulomb energy 5916 Una: neutral atom potential energy 5917 Unl: non-local potential energy 5918 Uxc0: exchange-correlation energy for alpha spin 5919 Uxc1: exchange-correlation energy for beta spin 5920 Ucore: core-core Coulomb energy 5921 Uhub: LDA+U energy 5922 Ucs: constraint energy for spin orientation 5923 Uzs: Zeeman term for spin magnetic moment 5924 Uzo: Zeeman term for orbital magnetic moment 5925 Uef: electric energy by electric field 5926 UvdW: semi-empirical vdW energy 5927 5928 (see also PRB 72, 045121(2005) for the energy contributions) 5929 5930 5931 5932 Chemical potential (Hartree) -0.234375000000 5933 5934*********************************************************** 5935*********************************************************** 5936 SCF history at MD=84 5937*********************************************************** 5938*********************************************************** 5939 5940 SCF= 1 NormRD= 1.000000000000 Uele= -102.101977043204 5941 SCF= 2 NormRD= 0.009394561787 Uele= -102.099567857001 5942 SCF= 3 NormRD= 0.014006066747 Uele= -102.104201838588 5943 SCF= 4 NormRD= 0.000959278530 Uele= -102.101726360910 5944 SCF= 5 NormRD= 0.000327559191 Uele= -102.101853694308 5945 SCF= 6 NormRD= 0.000242484564 Uele= -102.101794691370 5946 SCF= 7 NormRD= 0.000062057635 Uele= -102.101799426995 5947 SCF= 8 NormRD= 0.000062616074 Uele= -102.101854197542 5948 SCF= 9 NormRD= 0.000014310515 Uele= -102.101855817422 5949 SCF= 10 NormRD= 0.000006454745 Uele= -102.101848120012 5950 SCF= 11 NormRD= 0.000004455791 Uele= -102.101847296075 5951 SCF= 12 NormRD= 0.000001414844 Uele= -102.101847195209 5952 SCF= 13 NormRD= 0.000000635164 Uele= -102.101847353206 5953 SCF= 14 NormRD= 0.000000077494 Uele= -102.101847366448 5954 SCF= 15 NormRD= 0.000000086632 Uele= -102.101847347753 5955 SCF= 16 NormRD= 0.000000049939 Uele= -102.101847353126 5956 5957******************************************************* 5958 Total energy (Hartree) at MD =84 5959******************************************************* 5960 5961 Uele. -102.101847353126 5962 5963 Ukin. 238.729664021359 5964 UH0. -3932.262148420973 5965 UH1. 0.205022184186 5966 Una. -279.095721563476 5967 Unl. 29.755804571327 5968 Uxc0. -38.616853656529 5969 Uxc1. -38.616853656529 5970 Ucore. 3567.433012258588 5971 Uhub. 0.000000000000 5972 Ucs. 0.000000000000 5973 Uzs. 0.000000000000 5974 Uzo. 0.000000000000 5975 Uef. 0.000000000000 5976 UvdW 0.000000000000 5977 Utot. -452.468074262046 5978 5979 Note: 5980 5981 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5982 5983 Uene: band energy 5984 Ukin: kinetic energy 5985 UH0: electric part of screened Coulomb energy 5986 UH1: difference electron-electron Coulomb energy 5987 Una: neutral atom potential energy 5988 Unl: non-local potential energy 5989 Uxc0: exchange-correlation energy for alpha spin 5990 Uxc1: exchange-correlation energy for beta spin 5991 Ucore: core-core Coulomb energy 5992 Uhub: LDA+U energy 5993 Ucs: constraint energy for spin orientation 5994 Uzs: Zeeman term for spin magnetic moment 5995 Uzo: Zeeman term for orbital magnetic moment 5996 Uef: electric energy by electric field 5997 UvdW: semi-empirical vdW energy 5998 5999 (see also PRB 72, 045121(2005) for the energy contributions) 6000 6001 6002 6003 Chemical potential (Hartree) -0.234375000000 6004 6005*********************************************************** 6006*********************************************************** 6007 SCF history at MD=85 6008*********************************************************** 6009*********************************************************** 6010 6011 SCF= 1 NormRD= 1.000000000000 Uele= -102.102780776002 6012 SCF= 2 NormRD= 0.003874802793 Uele= -102.102579789820 6013 SCF= 3 NormRD= 0.002771402110 Uele= -102.101757615982 6014 SCF= 4 NormRD= 0.005330214973 Uele= -102.102790044722 6015 SCF= 5 NormRD= 0.003355906330 Uele= -102.101238015810 6016 SCF= 6 NormRD= 0.000297985749 Uele= -102.101581896979 6017 SCF= 7 NormRD= 0.000507722719 Uele= -102.101607682910 6018 SCF= 8 NormRD= 0.000098253020 Uele= -102.101585692184 6019 SCF= 9 NormRD= 0.000102463541 Uele= -102.101594134099 6020 SCF= 10 NormRD= 0.000025745816 Uele= -102.101584858887 6021 SCF= 11 NormRD= 0.000006045072 Uele= -102.101583606893 6022 SCF= 12 NormRD= 0.000009723950 Uele= -102.101585417622 6023 SCF= 13 NormRD= 0.000006073649 Uele= -102.101586564828 6024 SCF= 14 NormRD= 0.000000619424 Uele= -102.101586599999 6025 SCF= 15 NormRD= 0.000000111358 Uele= -102.101585850119 6026 SCF= 16 NormRD= 0.000000263981 Uele= -102.101585898516 6027 SCF= 17 NormRD= 0.000000034978 Uele= -102.101585930567 6028 SCF= 18 NormRD= 0.000000044610 Uele= -102.101585927358 6029 6030******************************************************* 6031 Total energy (Hartree) at MD =85 6032******************************************************* 6033 6034 Uele. -102.101585927358 6035 6036 Ukin. 238.729653245335 6037 UH0. -3932.264592707870 6038 UH1. 0.205024363221 6039 Una. -279.095790597188 6040 Unl. 29.755796672667 6041 Uxc0. -38.616871371123 6042 Uxc1. -38.616871371123 6043 Ucore. 3567.435575835867 6044 Uhub. 0.000000000000 6045 Ucs. 0.000000000000 6046 Uzs. 0.000000000000 6047 Uzo. 0.000000000000 6048 Uef. 0.000000000000 6049 UvdW 0.000000000000 6050 Utot. -452.468075930214 6051 6052 Note: 6053 6054 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6055 6056 Uene: band energy 6057 Ukin: kinetic energy 6058 UH0: electric part of screened Coulomb energy 6059 UH1: difference electron-electron Coulomb energy 6060 Una: neutral atom potential energy 6061 Unl: non-local potential energy 6062 Uxc0: exchange-correlation energy for alpha spin 6063 Uxc1: exchange-correlation energy for beta spin 6064 Ucore: core-core Coulomb energy 6065 Uhub: LDA+U energy 6066 Ucs: constraint energy for spin orientation 6067 Uzs: Zeeman term for spin magnetic moment 6068 Uzo: Zeeman term for orbital magnetic moment 6069 Uef: electric energy by electric field 6070 UvdW: semi-empirical vdW energy 6071 6072 (see also PRB 72, 045121(2005) for the energy contributions) 6073 6074 6075 6076 Chemical potential (Hartree) -0.234375000000 6077 6078*********************************************************** 6079*********************************************************** 6080 SCF history at MD=86 6081*********************************************************** 6082*********************************************************** 6083 6084 SCF= 1 NormRD= 1.000000000000 Uele= -102.101829820035 6085 SCF= 2 NormRD= 0.001774512157 Uele= -102.101384291525 6086 SCF= 3 NormRD= 0.002645592405 Uele= -102.102263869189 6087 SCF= 4 NormRD= 0.000218558998 Uele= -102.101812929029 6088 SCF= 5 NormRD= 0.000067791111 Uele= -102.101827085943 6089 SCF= 6 NormRD= 0.000057047731 Uele= -102.101808096731 6090 SCF= 7 NormRD= 0.000021456495 Uele= -102.101810013627 6091 SCF= 8 NormRD= 0.000026533483 Uele= -102.101820879331 6092 SCF= 9 NormRD= 0.000002801415 Uele= -102.101824911266 6093 SCF= 10 NormRD= 0.000002019081 Uele= -102.101823660229 6094 SCF= 11 NormRD= 0.000000443580 Uele= -102.101823006324 6095 SCF= 12 NormRD= 0.000000517987 Uele= -102.101823001570 6096 6097******************************************************* 6098 Total energy (Hartree) at MD =86 6099******************************************************* 6100 6101 Uele. -102.101823001570 6102 6103 Ukin. 238.729633673200 6104 UH0. -3932.262129674373 6105 UH1. 0.205022093471 6106 Una. -279.095679143990 6107 Unl. 29.755801041406 6108 Uxc0. -38.616851498174 6109 Uxc1. -38.616851498174 6110 Ucore. 3567.432980558103 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. -452.468074448529 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) -0.234375000000 6144 6145*********************************************************** 6146*********************************************************** 6147 SCF history at MD=87 6148*********************************************************** 6149*********************************************************** 6150 6151 SCF= 1 NormRD= 1.000000000000 Uele= -102.101810558470 6152 SCF= 2 NormRD= 0.001126443437 Uele= -102.101524233327 6153 SCF= 3 NormRD= 0.001677013714 Uele= -102.102079425826 6154 SCF= 4 NormRD= 0.000140314860 Uele= -102.101787939589 6155 SCF= 5 NormRD= 0.000069134842 Uele= -102.101798116832 6156 SCF= 6 NormRD= 0.000056401379 Uele= -102.101788350615 6157 SCF= 7 NormRD= 0.000021731379 Uele= -102.101789423446 6158 SCF= 8 NormRD= 0.000019159092 Uele= -102.101793972131 6159 SCF= 9 NormRD= 0.000003660758 Uele= -102.101797840995 6160 SCF= 10 NormRD= 0.000001500103 Uele= -102.101797405523 6161 SCF= 11 NormRD= 0.000000232002 Uele= -102.101796423353 6162 SCF= 12 NormRD= 0.000000300996 Uele= -102.101796491475 6163 SCF= 13 NormRD= 0.000000196949 Uele= -102.101796547154 6164 SCF= 14 NormRD= 0.000000037931 Uele= -102.101796551000 6165 6166******************************************************* 6167 Total energy (Hartree) at MD =87 6168******************************************************* 6169 6170 Uele. -102.101796551000 6171 6172 Ukin. 238.729566694114 6173 UH0. -3932.261734028467 6174 UH1. 0.205021605800 6175 Una. -279.095578760257 6176 Unl. 29.755797099186 6177 Uxc0. -38.616844302464 6178 Uxc1. -38.616844302464 6179 Ucore. 3567.432541640522 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. -452.468074354029 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) -0.234375000000 6213 6214*********************************************************** 6215*********************************************************** 6216 SCF history at MD=88 6217*********************************************************** 6218*********************************************************** 6219 6220 SCF= 1 NormRD= 1.000000000000 Uele= -102.101820373431 6221 SCF= 2 NormRD= 0.000530909801 Uele= -102.101675544604 6222 SCF= 3 NormRD= 0.000788121840 Uele= -102.101931784590 6223 SCF= 4 NormRD= 0.000080245960 Uele= -102.101787535876 6224 SCF= 5 NormRD= 0.000056380856 Uele= -102.101793935475 6225 SCF= 6 NormRD= 0.000026251494 Uele= -102.101792314463 6226 SCF= 7 NormRD= 0.000014075421 Uele= -102.101792220343 6227 SCF= 8 NormRD= 0.000011368390 Uele= -102.101793315582 6228 SCF= 9 NormRD= 0.000002032870 Uele= -102.101794239630 6229 SCF= 10 NormRD= 0.000000816105 Uele= -102.101794073245 6230 SCF= 11 NormRD= 0.000001155047 Uele= -102.101793879635 6231 SCF= 12 NormRD= 0.000000067822 Uele= -102.101793836844 6232 SCF= 13 NormRD= 0.000000096724 Uele= -102.101793880139 6233 SCF= 14 NormRD= 0.000000021603 Uele= -102.101793889006 6234 6235******************************************************* 6236 Total energy (Hartree) at MD =88 6237******************************************************* 6238 6239 Uele. -102.101793889006 6240 6241 Ukin. 238.729453480213 6242 UH0. -3932.260506624711 6243 UH1. 0.205020329891 6244 Una. -279.095394500010 6245 Unl. 29.755790172318 6246 Uxc0. -38.616828863536 6247 Uxc1. -38.616828863536 6248 Ucore. 3567.431220618271 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. -452.468074251100 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) -0.234375000000 6282 6283*********************************************************** 6284*********************************************************** 6285 SCF history at MD=89 6286*********************************************************** 6287*********************************************************** 6288 6289 SCF= 1 NormRD= 1.000000000000 Uele= -102.101765203363 6290 SCF= 2 NormRD= 0.000199884541 Uele= -102.101692610736 6291 SCF= 3 NormRD= 0.000279207620 Uele= -102.101772223652 6292 SCF= 4 NormRD= 0.000054336741 Uele= -102.101694330739 6293 SCF= 5 NormRD= 0.000081023947 Uele= -102.101717954118 6294 SCF= 6 NormRD= 0.000021909658 Uele= -102.101716286074 6295 SCF= 7 NormRD= 0.000025601409 Uele= -102.101713601223 6296 SCF= 8 NormRD= 0.000007426065 Uele= -102.101711703415 6297 SCF= 9 NormRD= 0.000001640660 Uele= -102.101711385664 6298 SCF= 10 NormRD= 0.000001891236 Uele= -102.101711648186 6299 SCF= 11 NormRD= 0.000000872136 Uele= -102.101711901630 6300 SCF= 12 NormRD= 0.000000150228 Uele= -102.101711934154 6301 SCF= 13 NormRD= 0.000000126118 Uele= -102.101711842698 6302 SCF= 14 NormRD= 0.000000025659 Uele= -102.101711820222 6303 SCF= 15 NormRD= 0.000000029024 Uele= -102.101711825200 6304 6305******************************************************* 6306 Total energy (Hartree) at MD =89 6307******************************************************* 6308 6309 Uele. -102.101711825200 6310 6311 Ukin. 238.729537002250 6312 UH0. -3932.262045511196 6313 UH1. 0.205021881728 6314 Una. -279.095558300943 6315 Unl. 29.755793546119 6316 Uxc0. -38.616845725246 6317 Uxc1. -38.616845725246 6318 Ucore. 3567.432868098996 6319 Uhub. 0.000000000000 6320 Ucs. 0.000000000000 6321 Uzs. 0.000000000000 6322 Uzo. 0.000000000000 6323 Uef. 0.000000000000 6324 UvdW 0.000000000000 6325 Utot. -452.468074733538 6326 6327 Note: 6328 6329 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6330 6331 Uene: band energy 6332 Ukin: kinetic energy 6333 UH0: electric part of screened Coulomb energy 6334 UH1: difference electron-electron Coulomb energy 6335 Una: neutral atom potential energy 6336 Unl: non-local potential energy 6337 Uxc0: exchange-correlation energy for alpha spin 6338 Uxc1: exchange-correlation energy for beta spin 6339 Ucore: core-core Coulomb energy 6340 Uhub: LDA+U energy 6341 Ucs: constraint energy for spin orientation 6342 Uzs: Zeeman term for spin magnetic moment 6343 Uzo: Zeeman term for orbital magnetic moment 6344 Uef: electric energy by electric field 6345 UvdW: semi-empirical vdW energy 6346 6347 (see also PRB 72, 045121(2005) for the energy contributions) 6348 6349 6350 6351 Chemical potential (Hartree) -0.234375000000 6352 6353*********************************************************** 6354*********************************************************** 6355 SCF history at MD=90 6356*********************************************************** 6357*********************************************************** 6358 6359 SCF= 1 NormRD= 1.000000000000 Uele= -102.101841048466 6360 SCF= 2 NormRD= 0.000049216416 Uele= -102.101843097301 6361 SCF= 3 NormRD= 0.000036311023 Uele= -102.101841099932 6362 SCF= 4 NormRD= 0.000096153078 Uele= -102.101847090533 6363 SCF= 5 NormRD= 0.000015275145 Uele= -102.101839972374 6364 SCF= 6 NormRD= 0.000015964777 Uele= -102.101842596735 6365 SCF= 7 NormRD= 0.000011558336 Uele= -102.101838845242 6366 SCF= 8 NormRD= 0.000001798698 Uele= -102.101841422836 6367 SCF= 9 NormRD= 0.000000998741 Uele= -102.101841348286 6368 SCF= 10 NormRD= 0.000001140844 Uele= -102.101841071210 6369 SCF= 11 NormRD= 0.000000204354 Uele= -102.101841167389 6370 SCF= 12 NormRD= 0.000000057478 Uele= -102.101841164537 6371 6372******************************************************* 6373 Total energy (Hartree) at MD =90 6374******************************************************* 6375 6376 Uele. -102.101841164537 6377 6378 Ukin. 238.729593518728 6379 UH0. -3932.261699679533 6380 UH1. 0.205021584132 6381 Una. -279.095606782729 6382 Unl. 29.755799011510 6383 Uxc0. -38.616845082160 6384 Uxc1. -38.616845082160 6385 Ucore. 3567.432508154302 6386 Uhub. 0.000000000000 6387 Ucs. 0.000000000000 6388 Uzs. 0.000000000000 6389 Uzo. 0.000000000000 6390 Uef. 0.000000000000 6391 UvdW 0.000000000000 6392 Utot. -452.468074357910 6393 6394 Note: 6395 6396 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6397 6398 Uene: band energy 6399 Ukin: kinetic energy 6400 UH0: electric part of screened Coulomb energy 6401 UH1: difference electron-electron Coulomb energy 6402 Una: neutral atom potential energy 6403 Unl: non-local potential energy 6404 Uxc0: exchange-correlation energy for alpha spin 6405 Uxc1: exchange-correlation energy for beta spin 6406 Ucore: core-core Coulomb energy 6407 Uhub: LDA+U energy 6408 Ucs: constraint energy for spin orientation 6409 Uzs: Zeeman term for spin magnetic moment 6410 Uzo: Zeeman term for orbital magnetic moment 6411 Uef: electric energy by electric field 6412 UvdW: semi-empirical vdW energy 6413 6414 (see also PRB 72, 045121(2005) for the energy contributions) 6415 6416 6417 6418 Chemical potential (Hartree) -0.234375000000 6419 6420*********************************************************** 6421*********************************************************** 6422 SCF history at MD=91 6423*********************************************************** 6424*********************************************************** 6425 6426 SCF= 1 NormRD= 1.000000000000 Uele= -102.101820044845 6427 SCF= 2 NormRD= 0.000071537374 Uele= -102.101792062573 6428 SCF= 3 NormRD= 0.000088936119 Uele= -102.101813611404 6429 SCF= 4 NormRD= 0.000043183034 Uele= -102.101777471302 6430 SCF= 5 NormRD= 0.000043178822 Uele= -102.101797172485 6431 SCF= 6 NormRD= 0.000006746046 Uele= -102.101795037986 6432 SCF= 7 NormRD= 0.000011027375 Uele= -102.101792416898 6433 SCF= 8 NormRD= 0.000003819909 Uele= -102.101792193890 6434 SCF= 9 NormRD= 0.000000969557 Uele= -102.101791945534 6435 SCF= 10 NormRD= 0.000000683762 Uele= -102.101792206456 6436 SCF= 11 NormRD= 0.000000401060 Uele= -102.101792329465 6437 SCF= 12 NormRD= 0.000000097090 Uele= -102.101792319750 6438 6439******************************************************* 6440 Total energy (Hartree) at MD =91 6441******************************************************* 6442 6443 Uele. -102.101792319750 6444 6445 Ukin. 238.729531192614 6446 UH0. -3932.261112616818 6447 UH1. 0.205021101975 6448 Una. -279.095523164562 6449 Unl. 29.755795277722 6450 Uxc0. -38.616839091514 6451 Uxc1. -38.616839091514 6452 Ucore. 3567.431891970949 6453 Uhub. 0.000000000000 6454 Ucs. 0.000000000000 6455 Uzs. 0.000000000000 6456 Uzo. 0.000000000000 6457 Uef. 0.000000000000 6458 UvdW 0.000000000000 6459 Utot. -452.468074421148 6460 6461 Note: 6462 6463 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6464 6465 Uene: band energy 6466 Ukin: kinetic energy 6467 UH0: electric part of screened Coulomb energy 6468 UH1: difference electron-electron Coulomb energy 6469 Una: neutral atom potential energy 6470 Unl: non-local potential energy 6471 Uxc0: exchange-correlation energy for alpha spin 6472 Uxc1: exchange-correlation energy for beta spin 6473 Ucore: core-core Coulomb energy 6474 Uhub: LDA+U energy 6475 Ucs: constraint energy for spin orientation 6476 Uzs: Zeeman term for spin magnetic moment 6477 Uzo: Zeeman term for orbital magnetic moment 6478 Uef: electric energy by electric field 6479 UvdW: semi-empirical vdW energy 6480 6481 (see also PRB 72, 045121(2005) for the energy contributions) 6482 6483 6484 6485 Chemical potential (Hartree) -0.234375000000 6486 6487*********************************************************** 6488*********************************************************** 6489 SCF history at MD=92 6490*********************************************************** 6491*********************************************************** 6492 6493 SCF= 1 NormRD= 1.000000000000 Uele= -102.101762304399 6494 SCF= 2 NormRD= 0.000092056528 Uele= -102.101732104363 6495 SCF= 3 NormRD= 0.000124753795 Uele= -102.101767755038 6496 SCF= 4 NormRD= 0.000030230680 Uele= -102.101734550641 6497 SCF= 5 NormRD= 0.000043327485 Uele= -102.101746628887 6498 SCF= 6 NormRD= 0.000006004644 Uele= -102.101744459686 6499 SCF= 7 NormRD= 0.000014284864 Uele= -102.101743348806 6500 SCF= 8 NormRD= 0.000001481869 Uele= -102.101742695021 6501 SCF= 9 NormRD= 0.000000596438 Uele= -102.101742809620 6502 SCF= 10 NormRD= 0.000000452693 Uele= -102.101742918110 6503 SCF= 11 NormRD= 0.000000094647 Uele= -102.101742954337 6504 SCF= 12 NormRD= 0.000000078376 Uele= -102.101742927071 6505 SCF= 13 NormRD= 0.000000056632 Uele= -102.101742901140 6506 SCF= 14 NormRD= 0.000000010794 Uele= -102.101742896156 6507 6508******************************************************* 6509 Total energy (Hartree) at MD =92 6510******************************************************* 6511 6512 Uele. -102.101742896156 6513 6514 Ukin. 238.729475175833 6515 UH0. -3932.260370368494 6516 UH1. 0.205020598091 6517 Una. -279.095452414181 6518 Unl. 29.755792701972 6519 Uxc0. -38.616833466484 6520 Uxc1. -38.616833466484 6521 Ucore. 3567.431126927359 6522 Uhub. 0.000000000000 6523 Ucs. 0.000000000000 6524 Uzs. 0.000000000000 6525 Uzo. 0.000000000000 6526 Uef. 0.000000000000 6527 UvdW 0.000000000000 6528 Utot. -452.468074312388 6529 6530 Note: 6531 6532 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6533 6534 Uene: band energy 6535 Ukin: kinetic energy 6536 UH0: electric part of screened Coulomb energy 6537 UH1: difference electron-electron Coulomb energy 6538 Una: neutral atom potential energy 6539 Unl: non-local potential energy 6540 Uxc0: exchange-correlation energy for alpha spin 6541 Uxc1: exchange-correlation energy for beta spin 6542 Ucore: core-core Coulomb energy 6543 Uhub: LDA+U energy 6544 Ucs: constraint energy for spin orientation 6545 Uzs: Zeeman term for spin magnetic moment 6546 Uzo: Zeeman term for orbital magnetic moment 6547 Uef: electric energy by electric field 6548 UvdW: semi-empirical vdW energy 6549 6550 (see also PRB 72, 045121(2005) for the energy contributions) 6551 6552 6553 6554 Chemical potential (Hartree) -0.234375000000 6555 6556*********************************************************** 6557*********************************************************** 6558 SCF history at MD=93 6559*********************************************************** 6560*********************************************************** 6561 6562 SCF= 1 NormRD= 1.000000000000 Uele= -102.102049715328 6563 SCF= 2 NormRD= 0.002097362406 Uele= -102.102063042077 6564 SCF= 3 NormRD= 0.001556096103 Uele= -102.101650533300 6565 SCF= 4 NormRD= 0.002849597074 Uele= -102.102243152345 6566 SCF= 5 NormRD= 0.001663698369 Uele= -102.101504466183 6567 SCF= 6 NormRD= 0.000185401943 Uele= -102.101624143029 6568 SCF= 7 NormRD= 0.000307942511 Uele= -102.101661007538 6569 SCF= 8 NormRD= 0.000077069178 Uele= -102.101635607993 6570 SCF= 9 NormRD= 0.000050696941 Uele= -102.101646922474 6571 SCF= 10 NormRD= 0.000022479034 Uele= -102.101639681445 6572 SCF= 11 NormRD= 0.000004887470 Uele= -102.101638143093 6573 SCF= 12 NormRD= 0.000003352993 Uele= -102.101638781478 6574 SCF= 13 NormRD= 0.000004359656 Uele= -102.101639570565 6575 SCF= 14 NormRD= 0.000000311723 Uele= -102.101639790231 6576 SCF= 15 NormRD= 0.000000116096 Uele= -102.101639384694 6577 SCF= 16 NormRD= 0.000000196698 Uele= -102.101639400909 6578 SCF= 17 NormRD= 0.000000059793 Uele= -102.101639441442 6579 SCF= 18 NormRD= 0.000000004733 Uele= -102.101639443212 6580 6581******************************************************* 6582 Total energy (Hartree) at MD =93 6583******************************************************* 6584 6585 Uele. -102.101639443212 6586 6587 Ukin. 238.729355022564 6588 UH0. -3932.262123439179 6589 UH1. 0.205020931938 6590 Una. -279.095268832431 6591 Unl. 29.755777470328 6592 Uxc0. -38.616827704043 6593 Uxc1. -38.616827704043 6594 Ucore. 3567.432819170742 6595 Uhub. 0.000000000000 6596 Ucs. 0.000000000000 6597 Uzs. 0.000000000000 6598 Uzo. 0.000000000000 6599 Uef. 0.000000000000 6600 UvdW 0.000000000000 6601 Utot. -452.468075084123 6602 6603 Note: 6604 6605 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6606 6607 Uene: band energy 6608 Ukin: kinetic energy 6609 UH0: electric part of screened Coulomb energy 6610 UH1: difference electron-electron Coulomb energy 6611 Una: neutral atom potential energy 6612 Unl: non-local potential energy 6613 Uxc0: exchange-correlation energy for alpha spin 6614 Uxc1: exchange-correlation energy for beta spin 6615 Ucore: core-core Coulomb energy 6616 Uhub: LDA+U energy 6617 Ucs: constraint energy for spin orientation 6618 Uzs: Zeeman term for spin magnetic moment 6619 Uzo: Zeeman term for orbital magnetic moment 6620 Uef: electric energy by electric field 6621 UvdW: semi-empirical vdW energy 6622 6623 (see also PRB 72, 045121(2005) for the energy contributions) 6624 6625 6626 6627 Chemical potential (Hartree) -0.234375000000 6628 6629*********************************************************** 6630*********************************************************** 6631 SCF history at MD=94 6632*********************************************************** 6633*********************************************************** 6634 6635 SCF= 1 NormRD= 1.000000000000 Uele= -102.101834131994 6636 SCF= 2 NormRD= 0.000134170042 Uele= -102.101788853986 6637 SCF= 3 NormRD= 0.000180558488 Uele= -102.101839715421 6638 SCF= 4 NormRD= 0.000045490691 Uele= -102.101788391300 6639 SCF= 5 NormRD= 0.000065682124 Uele= -102.101808891831 6640 SCF= 6 NormRD= 0.000012435662 Uele= -102.101804656703 6641 SCF= 7 NormRD= 0.000026133858 Uele= -102.101803349021 6642 SCF= 8 NormRD= 0.000002001101 Uele= -102.101801691862 6643 SCF= 9 NormRD= 0.000001503492 Uele= -102.101801767085 6644 SCF= 10 NormRD= 0.000001049372 Uele= -102.101802163745 6645 SCF= 11 NormRD= 0.000000365779 Uele= -102.101802177267 6646 SCF= 12 NormRD= 0.000000106845 Uele= -102.101802143536 6647 SCF= 13 NormRD= 0.000000056495 Uele= -102.101802075353 6648 SCF= 14 NormRD= 0.000000013407 Uele= -102.101802067866 6649 6650******************************************************* 6651 Total energy (Hartree) at MD =94 6652******************************************************* 6653 6654 Uele. -102.101802067866 6655 6656 Ukin. 238.729570742732 6657 UH0. -3932.261546954284 6658 UH1. 0.205021517882 6659 Una. -279.095584045526 6660 Unl. 29.755797576956 6661 Uxc0. -38.616844048102 6662 Uxc1. -38.616844048102 6663 Ucore. 3567.432354755334 6664 Uhub. 0.000000000000 6665 Ucs. 0.000000000000 6666 Uzs. 0.000000000000 6667 Uzo. 0.000000000000 6668 Uef. 0.000000000000 6669 UvdW 0.000000000000 6670 Utot. -452.468074503110 6671 6672 Note: 6673 6674 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6675 6676 Uene: band energy 6677 Ukin: kinetic energy 6678 UH0: electric part of screened Coulomb energy 6679 UH1: difference electron-electron Coulomb energy 6680 Una: neutral atom potential energy 6681 Unl: non-local potential energy 6682 Uxc0: exchange-correlation energy for alpha spin 6683 Uxc1: exchange-correlation energy for beta spin 6684 Ucore: core-core Coulomb energy 6685 Uhub: LDA+U energy 6686 Ucs: constraint energy for spin orientation 6687 Uzs: Zeeman term for spin magnetic moment 6688 Uzo: Zeeman term for orbital magnetic moment 6689 Uef: electric energy by electric field 6690 UvdW: semi-empirical vdW energy 6691 6692 (see also PRB 72, 045121(2005) for the energy contributions) 6693 6694 6695 6696 Chemical potential (Hartree) -0.234375000000 6697 6698*********************************************************** 6699*********************************************************** 6700 SCF history at MD=95 6701*********************************************************** 6702*********************************************************** 6703 6704 SCF= 1 NormRD= 1.000000000000 Uele= -102.101831903318 6705 SCF= 2 NormRD= 0.000090475821 Uele= -102.101802856734 6706 SCF= 3 NormRD= 0.000088802230 Uele= -102.101818736991 6707 SCF= 4 NormRD= 0.000104009462 Uele= -102.101766798928 6708 SCF= 5 NormRD= 0.000058412712 Uele= -102.101806487649 6709 SCF= 6 NormRD= 0.000015290874 Uele= -102.101800198858 6710 SCF= 7 NormRD= 0.000026457129 Uele= -102.101799566065 6711 SCF= 8 NormRD= 0.000004318828 Uele= -102.101796556948 6712 SCF= 9 NormRD= 0.000001284020 Uele= -102.101796716112 6713 SCF= 10 NormRD= 0.000001291796 Uele= -102.101797217283 6714 SCF= 11 NormRD= 0.000000659535 Uele= -102.101797277862 6715 SCF= 12 NormRD= 0.000000118077 Uele= -102.101797266978 6716 SCF= 13 NormRD= 0.000000034583 Uele= -102.101797164289 6717 SCF= 14 NormRD= 0.000000026237 Uele= -102.101797166710 6718 6719******************************************************* 6720 Total energy (Hartree) at MD =95 6721******************************************************* 6722 6723 Uele. -102.101797166710 6724 6725 Ukin. 238.729595612636 6726 UH0. -3932.261826446498 6727 UH1. 0.205021817653 6728 Una. -279.095626960085 6729 Unl. 29.755799547139 6730 Uxc0. -38.616847638634 6731 Uxc1. -38.616847638634 6732 Ucore. 3567.432657287946 6733 Uhub. 0.000000000000 6734 Ucs. 0.000000000000 6735 Uzs. 0.000000000000 6736 Uzo. 0.000000000000 6737 Uef. 0.000000000000 6738 UvdW 0.000000000000 6739 Utot. -452.468074418476 6740 6741 Note: 6742 6743 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6744 6745 Uene: band energy 6746 Ukin: kinetic energy 6747 UH0: electric part of screened Coulomb energy 6748 UH1: difference electron-electron Coulomb energy 6749 Una: neutral atom potential energy 6750 Unl: non-local potential energy 6751 Uxc0: exchange-correlation energy for alpha spin 6752 Uxc1: exchange-correlation energy for beta spin 6753 Ucore: core-core Coulomb energy 6754 Uhub: LDA+U energy 6755 Ucs: constraint energy for spin orientation 6756 Uzs: Zeeman term for spin magnetic moment 6757 Uzo: Zeeman term for orbital magnetic moment 6758 Uef: electric energy by electric field 6759 UvdW: semi-empirical vdW energy 6760 6761 (see also PRB 72, 045121(2005) for the energy contributions) 6762 6763 6764 6765 Chemical potential (Hartree) -0.234375000000 6766 6767*********************************************************** 6768*********************************************************** 6769 SCF history at MD=96 6770*********************************************************** 6771*********************************************************** 6772 6773 SCF= 1 NormRD= 1.000000000000 Uele= -102.101775956946 6774 SCF= 2 NormRD= 0.000854146479 Uele= -102.101990364922 6775 SCF= 3 NormRD= 0.001268619636 Uele= -102.101568102120 6776 SCF= 4 NormRD= 0.000112302662 Uele= -102.101784419244 6777 SCF= 5 NormRD= 0.000063997809 Uele= -102.101776709155 6778 SCF= 6 NormRD= 0.000034681919 Uele= -102.101783888070 6779 SCF= 7 NormRD= 0.000019212663 Uele= -102.101783298585 6780 SCF= 8 NormRD= 0.000019088011 Uele= -102.101778738405 6781 SCF= 9 NormRD= 0.000002566990 Uele= -102.101776291051 6782 SCF= 10 NormRD= 0.000002039312 Uele= -102.101776885632 6783 SCF= 11 NormRD= 0.000001655799 Uele= -102.101777413358 6784 SCF= 12 NormRD= 0.000000172107 Uele= -102.101777693398 6785 SCF= 13 NormRD= 0.000000155672 Uele= -102.101777657995 6786 SCF= 14 NormRD= 0.000000033605 Uele= -102.101777613026 6787 SCF= 15 NormRD= 0.000000039747 Uele= -102.101777617995 6788 6789******************************************************* 6790 Total energy (Hartree) at MD =96 6791******************************************************* 6792 6793 Uele. -102.101777617995 6794 6795 Ukin. 238.729609698007 6796 UH0. -3932.261990125798 6797 UH1. 0.205022056595 6798 Una. -279.095657525239 6799 Unl. 29.755800689713 6800 Uxc0. -38.616850550798 6801 Uxc1. -38.616850550798 6802 Ucore. 3567.432841774505 6803 Uhub. 0.000000000000 6804 Ucs. 0.000000000000 6805 Uzs. 0.000000000000 6806 Uzo. 0.000000000000 6807 Uef. 0.000000000000 6808 UvdW 0.000000000000 6809 Utot. -452.468074533815 6810 6811 Note: 6812 6813 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6814 6815 Uene: band energy 6816 Ukin: kinetic energy 6817 UH0: electric part of screened Coulomb energy 6818 UH1: difference electron-electron Coulomb energy 6819 Una: neutral atom potential energy 6820 Unl: non-local potential energy 6821 Uxc0: exchange-correlation energy for alpha spin 6822 Uxc1: exchange-correlation energy for beta spin 6823 Ucore: core-core Coulomb energy 6824 Uhub: LDA+U energy 6825 Ucs: constraint energy for spin orientation 6826 Uzs: Zeeman term for spin magnetic moment 6827 Uzo: Zeeman term for orbital magnetic moment 6828 Uef: electric energy by electric field 6829 UvdW: semi-empirical vdW energy 6830 6831 (see also PRB 72, 045121(2005) for the energy contributions) 6832 6833 6834 6835 Chemical potential (Hartree) -0.234375000000 6836 6837*********************************************************** 6838*********************************************************** 6839 SCF history at MD=97 6840*********************************************************** 6841*********************************************************** 6842 6843 SCF= 1 NormRD= 1.000000000000 Uele= -102.101303849076 6844 SCF= 2 NormRD= 0.001877962457 Uele= -102.101447079495 6845 SCF= 3 NormRD= 0.001316332503 Uele= -102.101846177407 6846 SCF= 4 NormRD= 0.002626115524 Uele= -102.101355770399 6847 SCF= 5 NormRD= 0.001644141568 Uele= -102.102154111772 6848 SCF= 6 NormRD= 0.000115529852 Uele= -102.101960301522 6849 SCF= 7 NormRD= 0.000148447568 Uele= -102.101958803756 6850 SCF= 8 NormRD= 0.000034045211 Uele= -102.101961252506 6851 SCF= 9 NormRD= 0.000060525309 Uele= -102.101964026140 6852 SCF= 10 NormRD= 0.000003815956 Uele= -102.101965619638 6853 SCF= 11 NormRD= 0.000005074994 Uele= -102.101964842272 6854 SCF= 12 NormRD= 0.000004570049 Uele= -102.101963660228 6855 SCF= 13 NormRD= 0.000000909701 Uele= -102.101963388814 6856 SCF= 14 NormRD= 0.000000433462 Uele= -102.101963690931 6857 SCF= 15 NormRD= 0.000000097561 Uele= -102.101963963568 6858 SCF= 16 NormRD= 0.000000163713 Uele= -102.101963957398 6859 6860******************************************************* 6861 Total energy (Hartree) at MD =97 6862******************************************************* 6863 6864 Uele. -102.101963957398 6865 6866 Ukin. 238.729635091230 6867 UH0. -3932.262235310019 6868 UH1. 0.205021644545 6869 Una. -279.095621126523 6870 Unl. 29.755801348082 6871 Uxc0. -38.616844227615 6872 Uxc1. -38.616844227615 6873 Ucore. 3567.433013226685 6874 Uhub. 0.000000000000 6875 Ucs. 0.000000000000 6876 Uzs. 0.000000000000 6877 Uzo. 0.000000000000 6878 Uef. 0.000000000000 6879 UvdW 0.000000000000 6880 Utot. -452.468073581229 6881 6882 Note: 6883 6884 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6885 6886 Uene: band energy 6887 Ukin: kinetic energy 6888 UH0: electric part of screened Coulomb energy 6889 UH1: difference electron-electron Coulomb energy 6890 Una: neutral atom potential energy 6891 Unl: non-local potential energy 6892 Uxc0: exchange-correlation energy for alpha spin 6893 Uxc1: exchange-correlation energy for beta spin 6894 Ucore: core-core Coulomb energy 6895 Uhub: LDA+U energy 6896 Ucs: constraint energy for spin orientation 6897 Uzs: Zeeman term for spin magnetic moment 6898 Uzo: Zeeman term for orbital magnetic moment 6899 Uef: electric energy by electric field 6900 UvdW: semi-empirical vdW energy 6901 6902 (see also PRB 72, 045121(2005) for the energy contributions) 6903 6904 6905 6906 Chemical potential (Hartree) -0.234375000000 6907 6908*********************************************************** 6909*********************************************************** 6910 SCF history at MD=98 6911*********************************************************** 6912*********************************************************** 6913 6914 SCF= 1 NormRD= 1.000000000000 Uele= -102.101868918833 6915 SCF= 2 NormRD= 0.000794645000 Uele= -102.101887506570 6916 SCF= 3 NormRD= 0.000483612853 Uele= -102.101847599579 6917 SCF= 4 NormRD= 0.001244760749 Uele= -102.102102205493 6918 SCF= 5 NormRD= 0.000498255687 Uele= -102.101739703497 6919 SCF= 6 NormRD= 0.000128678773 Uele= -102.101850132523 6920 SCF= 7 NormRD= 0.000147418598 Uele= -102.101842869810 6921 SCF= 8 NormRD= 0.000040077085 Uele= -102.101849362685 6922 SCF= 9 NormRD= 0.000017845683 Uele= -102.101845846003 6923 SCF= 10 NormRD= 0.000008077922 Uele= -102.101844374687 6924 SCF= 11 NormRD= 0.000002728204 Uele= -102.101843373427 6925 SCF= 12 NormRD= 0.000002701914 Uele= -102.101843600550 6926 SCF= 13 NormRD= 0.000001369970 Uele= -102.101844073767 6927 SCF= 14 NormRD= 0.000000112683 Uele= -102.101844166058 6928 SCF= 15 NormRD= 0.000000076963 Uele= -102.101844005451 6929 SCF= 16 NormRD= 0.000000061519 Uele= -102.101844014054 6930 6931******************************************************* 6932 Total energy (Hartree) at MD =98 6933******************************************************* 6934 6935 Uele. -102.101844014054 6936 6937 Ukin. 238.729408366451 6938 UH0. -3932.259418975145 6939 UH1. 0.205019370180 6940 Una. -279.095303322427 6941 Unl. 29.755787442700 6942 Uxc0. -38.616818915594 6943 Uxc1. -38.616818915594 6944 Ucore. 3567.430071060501 6945 Uhub. 0.000000000000 6946 Ucs. 0.000000000000 6947 Uzs. 0.000000000000 6948 Uzo. 0.000000000000 6949 Uef. 0.000000000000 6950 UvdW 0.000000000000 6951 Utot. -452.468073888927 6952 6953 Note: 6954 6955 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6956 6957 Uene: band energy 6958 Ukin: kinetic energy 6959 UH0: electric part of screened Coulomb energy 6960 UH1: difference electron-electron Coulomb energy 6961 Una: neutral atom potential energy 6962 Unl: non-local potential energy 6963 Uxc0: exchange-correlation energy for alpha spin 6964 Uxc1: exchange-correlation energy for beta spin 6965 Ucore: core-core Coulomb energy 6966 Uhub: LDA+U energy 6967 Ucs: constraint energy for spin orientation 6968 Uzs: Zeeman term for spin magnetic moment 6969 Uzo: Zeeman term for orbital magnetic moment 6970 Uef: electric energy by electric field 6971 UvdW: semi-empirical vdW energy 6972 6973 (see also PRB 72, 045121(2005) for the energy contributions) 6974 6975 6976 6977 Chemical potential (Hartree) -0.234375000000 6978 6979*********************************************************** 6980*********************************************************** 6981 SCF history at MD=99 6982*********************************************************** 6983*********************************************************** 6984 6985 SCF= 1 NormRD= 1.000000000000 Uele= -102.101740553459 6986 SCF= 2 NormRD= 0.000024804896 Uele= -102.101742610607 6987 SCF= 3 NormRD= 0.000015808407 Uele= -102.101744676753 6988 SCF= 4 NormRD= 0.000064933730 Uele= -102.101741284463 6989 SCF= 5 NormRD= 0.000007130123 Uele= -102.101746430245 6990 SCF= 6 NormRD= 0.000004225768 Uele= -102.101745873826 6991 SCF= 7 NormRD= 0.000002273080 Uele= -102.101746183345 6992 SCF= 8 NormRD= 0.000000939631 Uele= -102.101746170433 6993 SCF= 9 NormRD= 0.000000633348 Uele= -102.101746097606 6994 SCF= 10 NormRD= 0.000000252035 Uele= -102.101746115627 6995 SCF= 11 NormRD= 0.000000104541 Uele= -102.101746120481 6996 6997******************************************************* 6998 Total energy (Hartree) at MD =99 6999******************************************************* 7000 7001 Uele. -102.101746120481 7002 7003 Ukin. 238.729771643089 7004 UH0. -3932.264104483047 7005 UH1. 0.205024166408 7006 Una. -279.095933347391 7007 Unl. 29.755811135234 7008 Uxc0. -38.616875044457 7009 Uxc1. -38.616875044457 7010 Ucore. 3567.435106130702 7011 Uhub. 0.000000000000 7012 Ucs. 0.000000000000 7013 Uzs. 0.000000000000 7014 Uzo. 0.000000000000 7015 Uef. 0.000000000000 7016 UvdW 0.000000000000 7017 Utot. -452.468074843918 7018 7019 Note: 7020 7021 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7022 7023 Uene: band energy 7024 Ukin: kinetic energy 7025 UH0: electric part of screened Coulomb energy 7026 UH1: difference electron-electron Coulomb energy 7027 Una: neutral atom potential energy 7028 Unl: non-local potential energy 7029 Uxc0: exchange-correlation energy for alpha spin 7030 Uxc1: exchange-correlation energy for beta spin 7031 Ucore: core-core Coulomb energy 7032 Uhub: LDA+U energy 7033 Ucs: constraint energy for spin orientation 7034 Uzs: Zeeman term for spin magnetic moment 7035 Uzo: Zeeman term for orbital magnetic moment 7036 Uef: electric energy by electric field 7037 UvdW: semi-empirical vdW energy 7038 7039 (see also PRB 72, 045121(2005) for the energy contributions) 7040 7041 7042 7043 Chemical potential (Hartree) -0.234375000000 7044 7045*********************************************************** 7046*********************************************************** 7047 SCF history at MD=100 7048*********************************************************** 7049*********************************************************** 7050 7051 SCF= 1 NormRD= 1.000000000000 Uele= -102.101865859128 7052 SCF= 2 NormRD= 0.000021434305 Uele= -102.101866120719 7053 SCF= 3 NormRD= 0.000017959209 Uele= -102.101865353844 7054 SCF= 4 NormRD= 0.000032753847 Uele= -102.101865262787 7055 SCF= 5 NormRD= 0.000011911310 Uele= -102.101864999697 7056 SCF= 6 NormRD= 0.000003352618 Uele= -102.101864957894 7057 SCF= 7 NormRD= 0.000003938683 Uele= -102.101864256563 7058 SCF= 8 NormRD= 0.000001936457 Uele= -102.101865283152 7059 SCF= 9 NormRD= 0.000000360950 Uele= -102.101864786396 7060 SCF= 10 NormRD= 0.000000348418 Uele= -102.101864866841 7061 SCF= 11 NormRD= 0.000000106914 Uele= -102.101864852957 7062 SCF= 12 NormRD= 0.000000029553 Uele= -102.101864850458 7063 7064******************************************************* 7065 Total energy (Hartree) at MD =100 7066******************************************************* 7067 7068 Uele. -102.101864850458 7069 7070 Ukin. 238.729669826648 7071 UH0. -3932.262735576433 7072 UH1. 0.205022457944 7073 Una. -279.095719923618 7074 Unl. 29.755804403872 7075 Uxc0. -38.616854522191 7076 Uxc1. -38.616854522191 7077 Ucore. 3567.433593568611 7078 Uhub. 0.000000000000 7079 Ucs. 0.000000000000 7080 Uzs. 0.000000000000 7081 Uzo. 0.000000000000 7082 Uef. 0.000000000000 7083 UvdW 0.000000000000 7084 Utot. -452.468074287356 7085 7086 Note: 7087 7088 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7089 7090 Uene: band energy 7091 Ukin: kinetic energy 7092 UH0: electric part of screened Coulomb energy 7093 UH1: difference electron-electron Coulomb energy 7094 Una: neutral atom potential energy 7095 Unl: non-local potential energy 7096 Uxc0: exchange-correlation energy for alpha spin 7097 Uxc1: exchange-correlation energy for beta spin 7098 Ucore: core-core Coulomb energy 7099 Uhub: LDA+U energy 7100 Ucs: constraint energy for spin orientation 7101 Uzs: Zeeman term for spin magnetic moment 7102 Uzo: Zeeman term for orbital magnetic moment 7103 Uef: electric energy by electric field 7104 UvdW: semi-empirical vdW energy 7105 7106 (see also PRB 72, 045121(2005) for the energy contributions) 7107 7108 7109 7110 Chemical potential (Hartree) -0.234375000000 7111 7112*********************************************************** 7113*********************************************************** 7114 SCF history at MD=101 7115*********************************************************** 7116*********************************************************** 7117 7118 SCF= 1 NormRD= 1.000000000000 Uele= -102.101961286826 7119 SCF= 2 NormRD= 0.000038019569 Uele= -102.101967859253 7120 SCF= 3 NormRD= 0.000023182706 Uele= -102.101972227517 7121 SCF= 4 NormRD= 0.000073661416 Uele= -102.101961860519 7122 SCF= 5 NormRD= 0.000025963904 Uele= -102.101975908718 7123 SCF= 6 NormRD= 0.000005455206 Uele= -102.101972607816 7124 SCF= 7 NormRD= 0.000005052674 Uele= -102.101973770178 7125 SCF= 8 NormRD= 0.000002414452 Uele= -102.101973647083 7126 SCF= 9 NormRD= 0.000000797566 Uele= -102.101973656005 7127 7128******************************************************* 7129 Total energy (Hartree) at MD =101 7130******************************************************* 7131 7132 Uele. -102.101973656005 7133 7134 Ukin. 238.729716999726 7135 UH0. -3932.263424428028 7136 UH1. 0.205022689661 7137 Una. -279.095751011363 7138 Unl. 29.755808495328 7139 Uxc0. -38.616855322855 7140 Uxc1. -38.616855322855 7141 Ucore. 3567.434264446048 7142 Uhub. 0.000000000000 7143 Ucs. 0.000000000000 7144 Uzs. 0.000000000000 7145 Uzo. 0.000000000000 7146 Uef. 0.000000000000 7147 UvdW 0.000000000000 7148 Utot. -452.468073454337 7149 7150 Note: 7151 7152 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7153 7154 Uene: band energy 7155 Ukin: kinetic energy 7156 UH0: electric part of screened Coulomb energy 7157 UH1: difference electron-electron Coulomb energy 7158 Una: neutral atom potential energy 7159 Unl: non-local potential energy 7160 Uxc0: exchange-correlation energy for alpha spin 7161 Uxc1: exchange-correlation energy for beta spin 7162 Ucore: core-core Coulomb energy 7163 Uhub: LDA+U energy 7164 Ucs: constraint energy for spin orientation 7165 Uzs: Zeeman term for spin magnetic moment 7166 Uzo: Zeeman term for orbital magnetic moment 7167 Uef: electric energy by electric field 7168 UvdW: semi-empirical vdW energy 7169 7170 (see also PRB 72, 045121(2005) for the energy contributions) 7171 7172 7173 7174 Chemical potential (Hartree) -0.234375000000 7175 7176*********************************************************** 7177*********************************************************** 7178 SCF history at MD=102 7179*********************************************************** 7180*********************************************************** 7181 7182 SCF= 1 NormRD= 1.000000000000 Uele= -102.101888713036 7183 SCF= 2 NormRD= 0.000098280630 Uele= -102.101916483464 7184 SCF= 3 NormRD= 0.000143845200 Uele= -102.101870323992 7185 SCF= 4 NormRD= 0.000014733363 Uele= -102.101896347280 7186 SCF= 5 NormRD= 0.000026145870 Uele= -102.101894464021 7187 SCF= 6 NormRD= 0.000008377803 Uele= -102.101894380646 7188 SCF= 7 NormRD= 0.000005865125 Uele= -102.101894400639 7189 SCF= 8 NormRD= 0.000003530886 Uele= -102.101894372196 7190 SCF= 9 NormRD= 0.000000934593 Uele= -102.101894225078 7191 SCF= 10 NormRD= 0.000000633065 Uele= -102.101894282764 7192 SCF= 11 NormRD= 0.000000454395 Uele= -102.101894310496 7193 SCF= 12 NormRD= 0.000000027330 Uele= -102.101894294771 7194 SCF= 13 NormRD= 0.000000047932 Uele= -102.101894293470 7195 7196******************************************************* 7197 Total energy (Hartree) at MD =102 7198******************************************************* 7199 7200 Uele. -102.101894293470 7201 7202 Ukin. 238.729577807516 7203 UH0. -3932.261554375675 7204 UH1. 0.205021232824 7205 Una. -279.095557582621 7206 Unl. 29.755798839743 7207 Uxc0. -38.616839869985 7208 Uxc1. -38.616839869985 7209 Ucore. 3567.432319998985 7210 Uhub. 0.000000000000 7211 Ucs. 0.000000000000 7212 Uzs. 0.000000000000 7213 Uzo. 0.000000000000 7214 Uef. 0.000000000000 7215 UvdW 0.000000000000 7216 Utot. -452.468073819196 7217 7218 Note: 7219 7220 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7221 7222 Uene: band energy 7223 Ukin: kinetic energy 7224 UH0: electric part of screened Coulomb energy 7225 UH1: difference electron-electron Coulomb energy 7226 Una: neutral atom potential energy 7227 Unl: non-local potential energy 7228 Uxc0: exchange-correlation energy for alpha spin 7229 Uxc1: exchange-correlation energy for beta spin 7230 Ucore: core-core Coulomb energy 7231 Uhub: LDA+U energy 7232 Ucs: constraint energy for spin orientation 7233 Uzs: Zeeman term for spin magnetic moment 7234 Uzo: Zeeman term for orbital magnetic moment 7235 Uef: electric energy by electric field 7236 UvdW: semi-empirical vdW energy 7237 7238 (see also PRB 72, 045121(2005) for the energy contributions) 7239 7240 7241 7242 Chemical potential (Hartree) -0.234375000000 7243 7244*********************************************************** 7245*********************************************************** 7246 SCF history at MD=103 7247*********************************************************** 7248*********************************************************** 7249 7250 SCF= 1 NormRD= 1.000000000000 Uele= -102.101796375303 7251 SCF= 2 NormRD= 0.000035123082 Uele= -102.101801517723 7252 SCF= 3 NormRD= 0.000022830976 Uele= -102.101799842288 7253 SCF= 4 NormRD= 0.000093219838 Uele= -102.101824095001 7254 SCF= 5 NormRD= 0.000010214472 Uele= -102.101800121612 7255 SCF= 6 NormRD= 0.000006982171 Uele= -102.101802440699 7256 SCF= 7 NormRD= 0.000007536553 Uele= -102.101802274626 7257 SCF= 8 NormRD= 0.000000600457 Uele= -102.101803013932 7258 SCF= 9 NormRD= 0.000000748677 Uele= -102.101802813054 7259 SCF= 10 NormRD= 0.000000335389 Uele= -102.101802703174 7260 SCF= 11 NormRD= 0.000000141249 Uele= -102.101802702313 7261 7262******************************************************* 7263 Total energy (Hartree) at MD =103 7264******************************************************* 7265 7266 Uele. -102.101802702313 7267 7268 Ukin. 238.729819182882 7269 UH0. -3932.264719903586 7270 UH1. 0.205024530979 7271 Una. -279.095988635726 7272 Unl. 29.755813617772 7273 Uxc0. -38.616878942925 7274 Uxc1. -38.616878942925 7275 Ucore. 3567.435734469786 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. -452.468074623743 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) -0.234375000000 7309 7310*********************************************************** 7311*********************************************************** 7312 SCF history at MD=104 7313*********************************************************** 7314*********************************************************** 7315 7316 SCF= 1 NormRD= 1.000000000000 Uele= -102.101906335257 7317 SCF= 2 NormRD= 0.000035324978 Uele= -102.101908654264 7318 SCF= 3 NormRD= 0.000029424264 Uele= -102.101906952161 7319 SCF= 4 NormRD= 0.000054773038 Uele= -102.101911405739 7320 SCF= 5 NormRD= 0.000012754707 Uele= -102.101906528341 7321 SCF= 6 NormRD= 0.000006253598 Uele= -102.101908222028 7322 SCF= 7 NormRD= 0.000008262460 Uele= -102.101906039504 7323 SCF= 8 NormRD= 0.000001947909 Uele= -102.101908075444 7324 SCF= 9 NormRD= 0.000000537319 Uele= -102.101907696520 7325 SCF= 10 NormRD= 0.000000733969 Uele= -102.101907681452 7326 SCF= 11 NormRD= 0.000000210474 Uele= -102.101907713684 7327 SCF= 12 NormRD= 0.000000028777 Uele= -102.101907698170 7328 SCF= 13 NormRD= 0.000000025536 Uele= -102.101907708701 7329 SCF= 14 NormRD= 0.000000004362 Uele= -102.101907708264 7330 7331******************************************************* 7332 Total energy (Hartree) at MD =104 7333******************************************************* 7334 7335 Uele. -102.101907708264 7336 7337 Ukin. 238.729722340248 7338 UH0. -3932.263498784949 7339 UH1. 0.205022993426 7340 Una. -279.095788616904 7341 Unl. 29.755808996201 7342 Uxc0. -38.616859725855 7343 Uxc1. -38.616859725855 7344 Ucore. 3567.434378553418 7345 Uhub. 0.000000000000 7346 Ucs. 0.000000000000 7347 Uzs. 0.000000000000 7348 Uzo. 0.000000000000 7349 Uef. 0.000000000000 7350 UvdW 0.000000000000 7351 Utot. -452.468073970270 7352 7353 Note: 7354 7355 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7356 7357 Uene: band energy 7358 Ukin: kinetic energy 7359 UH0: electric part of screened Coulomb energy 7360 UH1: difference electron-electron Coulomb energy 7361 Una: neutral atom potential energy 7362 Unl: non-local potential energy 7363 Uxc0: exchange-correlation energy for alpha spin 7364 Uxc1: exchange-correlation energy for beta spin 7365 Ucore: core-core Coulomb energy 7366 Uhub: LDA+U energy 7367 Ucs: constraint energy for spin orientation 7368 Uzs: Zeeman term for spin magnetic moment 7369 Uzo: Zeeman term for orbital magnetic moment 7370 Uef: electric energy by electric field 7371 UvdW: semi-empirical vdW energy 7372 7373 (see also PRB 72, 045121(2005) for the energy contributions) 7374 7375 7376 7377 Chemical potential (Hartree) -0.234375000000 7378 7379*********************************************************** 7380*********************************************************** 7381 SCF history at MD=105 7382*********************************************************** 7383*********************************************************** 7384 7385 SCF= 1 NormRD= 1.000000000000 Uele= -102.101955227034 7386 SCF= 2 NormRD= 0.000054816367 Uele= -102.101950471811 7387 SCF= 3 NormRD= 0.000056465163 Uele= -102.101967848809 7388 SCF= 4 NormRD= 0.000051105621 Uele= -102.101951002606 7389 SCF= 5 NormRD= 0.000036283607 Uele= -102.101961341444 7390 SCF= 6 NormRD= 0.000006985870 Uele= -102.101960732103 7391 SCF= 7 NormRD= 0.000010032703 Uele= -102.101959865084 7392 SCF= 8 NormRD= 0.000004660179 Uele= -102.101960627345 7393 SCF= 9 NormRD= 0.000000980583 Uele= -102.101960513195 7394 SCF= 10 NormRD= 0.000001008493 Uele= -102.101960392083 7395 SCF= 11 NormRD= 0.000000646147 Uele= -102.101960452820 7396 SCF= 12 NormRD= 0.000000038163 Uele= -102.101960432880 7397 SCF= 13 NormRD= 0.000000065415 Uele= -102.101960425584 7398 7399******************************************************* 7400 Total energy (Hartree) at MD =105 7401******************************************************* 7402 7403 Uele. -102.101960425584 7404 7405 Ukin. 238.729771412356 7406 UH0. -3932.264256231646 7407 UH1. 0.205023481106 7408 Una. -279.095847008293 7409 Unl. 29.755812762715 7410 Uxc0. -38.616864033515 7411 Uxc1. -38.616864033515 7412 Ucore. 3567.435149869027 7413 Uhub. 0.000000000000 7414 Ucs. 0.000000000000 7415 Uzs. 0.000000000000 7416 Uzo. 0.000000000000 7417 Uef. 0.000000000000 7418 UvdW 0.000000000000 7419 Utot. -452.468073781765 7420 7421 Note: 7422 7423 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7424 7425 Uene: band energy 7426 Ukin: kinetic energy 7427 UH0: electric part of screened Coulomb energy 7428 UH1: difference electron-electron Coulomb energy 7429 Una: neutral atom potential energy 7430 Unl: non-local potential energy 7431 Uxc0: exchange-correlation energy for alpha spin 7432 Uxc1: exchange-correlation energy for beta spin 7433 Ucore: core-core Coulomb energy 7434 Uhub: LDA+U energy 7435 Ucs: constraint energy for spin orientation 7436 Uzs: Zeeman term for spin magnetic moment 7437 Uzo: Zeeman term for orbital magnetic moment 7438 Uef: electric energy by electric field 7439 UvdW: semi-empirical vdW energy 7440 7441 (see also PRB 72, 045121(2005) for the energy contributions) 7442 7443 7444 7445 Chemical potential (Hartree) -0.234375000000 7446 7447*********************************************************** 7448*********************************************************** 7449 SCF history at MD=106 7450*********************************************************** 7451*********************************************************** 7452 7453 SCF= 1 NormRD= 1.000000000000 Uele= -102.101996384683 7454 SCF= 2 NormRD= 0.000096106312 Uele= -102.102022038249 7455 SCF= 3 NormRD= 0.000117834023 Uele= -102.101989744130 7456 SCF= 4 NormRD= 0.000047590400 Uele= -102.102021248820 7457 SCF= 5 NormRD= 0.000054433087 Uele= -102.102006543050 7458 SCF= 6 NormRD= 0.000010701298 Uele= -102.102008539938 7459 SCF= 7 NormRD= 0.000016998692 Uele= -102.102008994069 7460 SCF= 8 NormRD= 0.000006266324 Uele= -102.102010550948 7461 SCF= 9 NormRD= 0.000001572416 Uele= -102.102010177515 7462 SCF= 10 NormRD= 0.000001588650 Uele= -102.102010106048 7463 SCF= 11 NormRD= 0.000000877554 Uele= -102.102010130439 7464 SCF= 12 NormRD= 0.000000076307 Uele= -102.102010062498 7465 SCF= 13 NormRD= 0.000000098232 Uele= -102.102010100218 7466 SCF= 14 NormRD= 0.000000024453 Uele= -102.102010114618 7467 SCF= 15 NormRD= 0.000000011568 Uele= -102.102010111447 7468 7469******************************************************* 7470 Total energy (Hartree) at MD =106 7471******************************************************* 7472 7473 Uele. -102.102010111447 7474 7475 Ukin. 238.729824559999 7476 UH0. -3932.265222250032 7477 UH1. 0.205024112483 7478 Una. -279.095914316835 7479 Unl. 29.755816629372 7480 Uxc0. -38.616869452890 7481 Uxc1. -38.616869452890 7482 Ucore. 3567.436136728875 7483 Uhub. 0.000000000000 7484 Ucs. 0.000000000000 7485 Uzs. 0.000000000000 7486 Uzo. 0.000000000000 7487 Uef. 0.000000000000 7488 UvdW 0.000000000000 7489 Utot. -452.468073441918 7490 7491 Note: 7492 7493 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7494 7495 Uene: band energy 7496 Ukin: kinetic energy 7497 UH0: electric part of screened Coulomb energy 7498 UH1: difference electron-electron Coulomb energy 7499 Una: neutral atom potential energy 7500 Unl: non-local potential energy 7501 Uxc0: exchange-correlation energy for alpha spin 7502 Uxc1: exchange-correlation energy for beta spin 7503 Ucore: core-core Coulomb energy 7504 Uhub: LDA+U energy 7505 Ucs: constraint energy for spin orientation 7506 Uzs: Zeeman term for spin magnetic moment 7507 Uzo: Zeeman term for orbital magnetic moment 7508 Uef: electric energy by electric field 7509 UvdW: semi-empirical vdW energy 7510 7511 (see also PRB 72, 045121(2005) for the energy contributions) 7512 7513 7514 7515 Chemical potential (Hartree) -0.234375000000 7516 7517*********************************************************** 7518*********************************************************** 7519 SCF history at MD=107 7520*********************************************************** 7521*********************************************************** 7522 7523 SCF= 1 NormRD= 1.000000000000 Uele= -102.102781822887 7524 SCF= 2 NormRD= 0.003304293617 Uele= -102.102816139717 7525 SCF= 3 NormRD= 0.002656653318 Uele= -102.102150503149 7526 SCF= 4 NormRD= 0.003861904490 Uele= -102.102845307008 7527 SCF= 5 NormRD= 0.002521564048 Uele= -102.101956622095 7528 SCF= 6 NormRD= 0.000525788981 Uele= -102.102197271461 7529 SCF= 7 NormRD= 0.000960247232 Uele= -102.102037416224 7530 SCF= 8 NormRD= 0.000312921530 Uele= -102.102193021390 7531 SCF= 9 NormRD= 0.000020246592 Uele= -102.102155757845 7532 SCF= 10 NormRD= 0.000024159109 Uele= -102.102155862524 7533 SCF= 11 NormRD= 0.000001368966 Uele= -102.102154658207 7534 SCF= 12 NormRD= 0.000001316688 Uele= -102.102155728176 7535 SCF= 13 NormRD= 0.000001076606 Uele= -102.102155595284 7536 SCF= 14 NormRD= 0.000000301143 Uele= -102.102155276011 7537 SCF= 15 NormRD= 0.000000076753 Uele= -102.102155266864 7538 7539******************************************************* 7540 Total energy (Hartree) at MD =107 7541******************************************************* 7542 7543 Uele. -102.102155266864 7544 7545 Ukin. 238.730132464219 7546 UH0. -3932.273760351186 7547 UH1. 0.205029708035 7548 Una. -279.096397515894 7549 Unl. 29.755838187830 7550 Uxc0. -38.616919311474 7551 Uxc1. -38.616919311474 7552 Ucore. 3567.444921269245 7553 Uhub. 0.000000000000 7554 Ucs. 0.000000000000 7555 Uzs. 0.000000000000 7556 Uzo. 0.000000000000 7557 Uef. 0.000000000000 7558 UvdW 0.000000000000 7559 Utot. -452.468074860698 7560 7561 Note: 7562 7563 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7564 7565 Uene: band energy 7566 Ukin: kinetic energy 7567 UH0: electric part of screened Coulomb energy 7568 UH1: difference electron-electron Coulomb energy 7569 Una: neutral atom potential energy 7570 Unl: non-local potential energy 7571 Uxc0: exchange-correlation energy for alpha spin 7572 Uxc1: exchange-correlation energy for beta spin 7573 Ucore: core-core Coulomb energy 7574 Uhub: LDA+U energy 7575 Ucs: constraint energy for spin orientation 7576 Uzs: Zeeman term for spin magnetic moment 7577 Uzo: Zeeman term for orbital magnetic moment 7578 Uef: electric energy by electric field 7579 UvdW: semi-empirical vdW energy 7580 7581 (see also PRB 72, 045121(2005) for the energy contributions) 7582 7583 7584 7585 Chemical potential (Hartree) -0.234375000000 7586 7587*********************************************************** 7588*********************************************************** 7589 SCF history at MD=108 7590*********************************************************** 7591*********************************************************** 7592 7593 SCF= 1 NormRD= 1.000000000000 Uele= -102.102560973944 7594 SCF= 2 NormRD= 0.000112883227 Uele= -102.102500141281 7595 SCF= 3 NormRD= 0.000096913621 Uele= -102.102496522006 7596 SCF= 4 NormRD= 0.000171955795 Uele= -102.102428214907 7597 SCF= 5 NormRD= 0.000077702039 Uele= -102.102489906446 7598 SCF= 6 NormRD= 0.000034957660 Uele= -102.102477165366 7599 SCF= 7 NormRD= 0.000021489470 Uele= -102.102481620737 7600 SCF= 8 NormRD= 0.000002616108 Uele= -102.102472358989 7601 SCF= 9 NormRD= 0.000004112161 Uele= -102.102472992077 7602 SCF= 10 NormRD= 0.000002440213 Uele= -102.102473774134 7603 SCF= 11 NormRD= 0.000000320630 Uele= -102.102473844714 7604 SCF= 12 NormRD= 0.000000309446 Uele= -102.102473759899 7605 SCF= 13 NormRD= 0.000000074514 Uele= -102.102473682730 7606 SCF= 14 NormRD= 0.000000026738 Uele= -102.102473684747 7607 7608******************************************************* 7609 Total energy (Hartree) at MD =108 7610******************************************************* 7611 7612 Uele. -102.102473684747 7613 7614 Ukin. 238.730576800555 7615 UH0. -3932.280009901001 7616 UH1. 0.205034414258 7617 Una. -279.097012681802 7618 Unl. 29.755870281191 7619 Uxc0. -38.616967837747 7620 Uxc1. -38.616967837747 7621 Ucore. 3567.451402470883 7622 Uhub. 0.000000000000 7623 Ucs. 0.000000000000 7624 Uzs. 0.000000000000 7625 Uzo. 0.000000000000 7626 Uef. 0.000000000000 7627 UvdW 0.000000000000 7628 Utot. -452.468074291410 7629 7630 Note: 7631 7632 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7633 7634 Uene: band energy 7635 Ukin: kinetic energy 7636 UH0: electric part of screened Coulomb energy 7637 UH1: difference electron-electron Coulomb energy 7638 Una: neutral atom potential energy 7639 Unl: non-local potential energy 7640 Uxc0: exchange-correlation energy for alpha spin 7641 Uxc1: exchange-correlation energy for beta spin 7642 Ucore: core-core Coulomb energy 7643 Uhub: LDA+U energy 7644 Ucs: constraint energy for spin orientation 7645 Uzs: Zeeman term for spin magnetic moment 7646 Uzo: Zeeman term for orbital magnetic moment 7647 Uef: electric energy by electric field 7648 UvdW: semi-empirical vdW energy 7649 7650 (see also PRB 72, 045121(2005) for the energy contributions) 7651 7652 7653 7654 Chemical potential (Hartree) -0.234375000000 7655 7656*********************************************************** 7657*********************************************************** 7658 SCF history at MD=109 7659*********************************************************** 7660*********************************************************** 7661 7662 SCF= 1 NormRD= 1.000000000000 Uele= -102.102100626831 7663 SCF= 2 NormRD= 0.000110485207 Uele= -102.102030077933 7664 SCF= 3 NormRD= 0.000128147968 Uele= -102.102047283722 7665 SCF= 4 NormRD= 0.000084628132 Uele= -102.101980795930 7666 SCF= 5 NormRD= 0.000050263762 Uele= -102.102020519506 7667 SCF= 6 NormRD= 0.000018699765 Uele= -102.102017815322 7668 SCF= 7 NormRD= 0.000022986857 Uele= -102.102016082846 7669 SCF= 8 NormRD= 0.000003505050 Uele= -102.102011022720 7670 SCF= 9 NormRD= 0.000001648807 Uele= -102.102011238777 7671 SCF= 10 NormRD= 0.000001159686 Uele= -102.102012098276 7672 SCF= 11 NormRD= 0.000000350463 Uele= -102.102012110829 7673 SCF= 12 NormRD= 0.000000237266 Uele= -102.102012063963 7674 SCF= 13 NormRD= 0.000000075543 Uele= -102.102011992996 7675 SCF= 14 NormRD= 0.000000018579 Uele= -102.102011988664 7676 7677******************************************************* 7678 Total energy (Hartree) at MD =109 7679******************************************************* 7680 7681 Uele. -102.102011988664 7682 7683 Ukin. 238.730020237976 7684 UH0. -3932.270891365135 7685 UH1. 0.205028090247 7686 Una. -279.096271854350 7687 Unl. 29.755828422952 7688 Uxc0. -38.616907949266 7689 Uxc1. -38.616907949266 7690 Ucore. 3567.442027223279 7691 Uhub. 0.000000000000 7692 Ucs. 0.000000000000 7693 Uzs. 0.000000000000 7694 Uzo. 0.000000000000 7695 Uef. 0.000000000000 7696 UvdW 0.000000000000 7697 Utot. -452.468075143562 7698 7699 Note: 7700 7701 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7702 7703 Uene: band energy 7704 Ukin: kinetic energy 7705 UH0: electric part of screened Coulomb energy 7706 UH1: difference electron-electron Coulomb energy 7707 Una: neutral atom potential energy 7708 Unl: non-local potential energy 7709 Uxc0: exchange-correlation energy for alpha spin 7710 Uxc1: exchange-correlation energy for beta spin 7711 Ucore: core-core Coulomb energy 7712 Uhub: LDA+U energy 7713 Ucs: constraint energy for spin orientation 7714 Uzs: Zeeman term for spin magnetic moment 7715 Uzo: Zeeman term for orbital magnetic moment 7716 Uef: electric energy by electric field 7717 UvdW: semi-empirical vdW energy 7718 7719 (see also PRB 72, 045121(2005) for the energy contributions) 7720 7721 7722 7723 Chemical potential (Hartree) -0.234375000000 7724 7725*********************************************************** 7726*********************************************************** 7727 SCF history at MD=110 7728*********************************************************** 7729*********************************************************** 7730 7731 SCF= 1 NormRD= 1.000000000000 Uele= -102.102004033728 7732 SCF= 2 NormRD= 0.000097195785 Uele= -102.102037594398 7733 SCF= 3 NormRD= 0.000097260896 Uele= -102.102021826585 7734 SCF= 4 NormRD= 0.000104070478 Uele= -102.102062507625 7735 SCF= 5 NormRD= 0.000073826170 Uele= -102.102030955912 7736 SCF= 6 NormRD= 0.000023550596 Uele= -102.102034176101 7737 SCF= 7 NormRD= 0.000028113969 Uele= -102.102030581138 7738 SCF= 8 NormRD= 0.000005126082 Uele= -102.102037988835 7739 SCF= 9 NormRD= 0.000001379401 Uele= -102.102037504315 7740 SCF= 10 NormRD= 0.000000725270 Uele= -102.102036554538 7741 SCF= 11 NormRD= 0.000000263276 Uele= -102.102036572103 7742 SCF= 12 NormRD= 0.000000238476 Uele= -102.102036616071 7743 SCF= 13 NormRD= 0.000000037728 Uele= -102.102036693621 7744 SCF= 14 NormRD= 0.000000028569 Uele= -102.102036690393 7745 7746******************************************************* 7747 Total energy (Hartree) at MD =110 7748******************************************************* 7749 7750 Uele. -102.102036690393 7751 7752 Ukin. 238.729914771552 7753 UH0. -3932.271489936842 7754 UH1. 0.205027737868 7755 Una. -279.096082755951 7756 Unl. 29.755824125793 7757 Uxc0. -38.616895440324 7758 Uxc1. -38.616895440324 7759 Ucore. 3567.442522013465 7760 Uhub. 0.000000000000 7761 Ucs. 0.000000000000 7762 Uzs. 0.000000000000 7763 Uzo. 0.000000000000 7764 Uef. 0.000000000000 7765 UvdW 0.000000000000 7766 Utot. -452.468074924764 7767 7768 Note: 7769 7770 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7771 7772 Uene: band energy 7773 Ukin: kinetic energy 7774 UH0: electric part of screened Coulomb energy 7775 UH1: difference electron-electron Coulomb energy 7776 Una: neutral atom potential energy 7777 Unl: non-local potential energy 7778 Uxc0: exchange-correlation energy for alpha spin 7779 Uxc1: exchange-correlation energy for beta spin 7780 Ucore: core-core Coulomb energy 7781 Uhub: LDA+U energy 7782 Ucs: constraint energy for spin orientation 7783 Uzs: Zeeman term for spin magnetic moment 7784 Uzo: Zeeman term for orbital magnetic moment 7785 Uef: electric energy by electric field 7786 UvdW: semi-empirical vdW energy 7787 7788 (see also PRB 72, 045121(2005) for the energy contributions) 7789 7790 7791 7792 Chemical potential (Hartree) -0.234375000000 7793 7794*********************************************************** 7795*********************************************************** 7796 SCF history at MD=111 7797*********************************************************** 7798*********************************************************** 7799 7800 SCF= 1 NormRD= 1.000000000000 Uele= -102.102280034591 7801 SCF= 2 NormRD= 0.000175842863 Uele= -102.102170868340 7802 SCF= 3 NormRD= 0.000193877047 Uele= -102.102193003659 7803 SCF= 4 NormRD= 0.000151842197 Uele= -102.102074036418 7804 SCF= 5 NormRD= 0.000103836139 Uele= -102.102141436171 7805 SCF= 6 NormRD= 0.000022787941 Uele= -102.102139604945 7806 SCF= 7 NormRD= 0.000038972726 Uele= -102.102137295900 7807 SCF= 8 NormRD= 0.000015312705 Uele= -102.102128766013 7808 SCF= 9 NormRD= 0.000002469039 Uele= -102.102128824967 7809 SCF= 10 NormRD= 0.000002117986 Uele= -102.102130710612 7810 SCF= 11 NormRD= 0.000001007966 Uele= -102.102130783019 7811 SCF= 12 NormRD= 0.000000242465 Uele= -102.102130746900 7812 SCF= 13 NormRD= 0.000000135478 Uele= -102.102130630106 7813 SCF= 14 NormRD= 0.000000024062 Uele= -102.102130613756 7814 SCF= 15 NormRD= 0.000000043758 Uele= -102.102130624678 7815 SCF= 16 NormRD= 0.000000010776 Uele= -102.102130626246 7816 7817******************************************************* 7818 Total energy (Hartree) at MD =111 7819******************************************************* 7820 7821 Uele. -102.102130626246 7822 7823 Ukin. 238.730315823619 7824 UH0. -3932.273437746774 7825 UH1. 0.205030658679 7826 Una. -279.096719691639 7827 Unl. 29.755846721221 7828 Uxc0. -38.616941591938 7829 Uxc1. -38.616941591938 7830 Ucore. 3567.444772509386 7831 Uhub. 0.000000000000 7832 Ucs. 0.000000000000 7833 Uzs. 0.000000000000 7834 Uzo. 0.000000000000 7835 Uef. 0.000000000000 7836 UvdW 0.000000000000 7837 Utot. -452.468074909382 7838 7839 Note: 7840 7841 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7842 7843 Uene: band energy 7844 Ukin: kinetic energy 7845 UH0: electric part of screened Coulomb energy 7846 UH1: difference electron-electron Coulomb energy 7847 Una: neutral atom potential energy 7848 Unl: non-local potential energy 7849 Uxc0: exchange-correlation energy for alpha spin 7850 Uxc1: exchange-correlation energy for beta spin 7851 Ucore: core-core Coulomb energy 7852 Uhub: LDA+U energy 7853 Ucs: constraint energy for spin orientation 7854 Uzs: Zeeman term for spin magnetic moment 7855 Uzo: Zeeman term for orbital magnetic moment 7856 Uef: electric energy by electric field 7857 UvdW: semi-empirical vdW energy 7858 7859 (see also PRB 72, 045121(2005) for the energy contributions) 7860 7861 7862 7863 Chemical potential (Hartree) -0.234375000000 7864 7865*********************************************************** 7866*********************************************************** 7867 SCF history at MD=112 7868*********************************************************** 7869*********************************************************** 7870 7871 SCF= 1 NormRD= 1.000000000000 Uele= -102.102479480662 7872 SCF= 2 NormRD= 0.000122399848 Uele= -102.102517063275 7873 SCF= 3 NormRD= 0.000075569792 Uele= -102.102536377884 7874 SCF= 4 NormRD= 0.000251609316 Uele= -102.102521827665 7875 SCF= 5 NormRD= 0.000083508481 Uele= -102.102552823309 7876 SCF= 6 NormRD= 0.000012964128 Uele= -102.102542193439 7877 SCF= 7 NormRD= 0.000015955548 Uele= -102.102548935419 7878 SCF= 8 NormRD= 0.000005180619 Uele= -102.102548804788 7879 SCF= 9 NormRD= 0.000003633594 Uele= -102.102547903918 7880 SCF= 10 NormRD= 0.000000924850 Uele= -102.102546934304 7881 SCF= 11 NormRD= 0.000000264307 Uele= -102.102547003533 7882 SCF= 12 NormRD= 0.000000422092 Uele= -102.102546981687 7883 SCF= 13 NormRD= 0.000000150982 Uele= -102.102547124073 7884 SCF= 14 NormRD= 0.000000023645 Uele= -102.102547101370 7885 SCF= 15 NormRD= 0.000000035965 Uele= -102.102547087702 7886 SCF= 16 NormRD= 0.000000008203 Uele= -102.102547082710 7887 7888******************************************************* 7889 Total energy (Hartree) at MD =112 7890******************************************************* 7891 7892 Uele. -102.102547082710 7893 7894 Ukin. 238.730932472690 7895 UH0. -3932.282394299353 7896 UH1. 0.205037282934 7897 Una. -279.097583995596 7898 Unl. 29.755888288898 7899 Uxc0. -38.617011221046 7900 Uxc1. -38.617011221046 7901 Ucore. 3567.454068143886 7902 Uhub. 0.000000000000 7903 Ucs. 0.000000000000 7904 Uzs. 0.000000000000 7905 Uzo. 0.000000000000 7906 Uef. 0.000000000000 7907 UvdW 0.000000000000 7908 Utot. -452.468074548634 7909 7910 Note: 7911 7912 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7913 7914 Uene: band energy 7915 Ukin: kinetic energy 7916 UH0: electric part of screened Coulomb energy 7917 UH1: difference electron-electron Coulomb energy 7918 Una: neutral atom potential energy 7919 Unl: non-local potential energy 7920 Uxc0: exchange-correlation energy for alpha spin 7921 Uxc1: exchange-correlation energy for beta spin 7922 Ucore: core-core Coulomb energy 7923 Uhub: LDA+U energy 7924 Ucs: constraint energy for spin orientation 7925 Uzs: Zeeman term for spin magnetic moment 7926 Uzo: Zeeman term for orbital magnetic moment 7927 Uef: electric energy by electric field 7928 UvdW: semi-empirical vdW energy 7929 7930 (see also PRB 72, 045121(2005) for the energy contributions) 7931 7932 7933 7934 Chemical potential (Hartree) -0.234375000000 7935 7936*********************************************************** 7937*********************************************************** 7938 SCF history at MD=113 7939*********************************************************** 7940*********************************************************** 7941 7942 SCF= 1 NormRD= 1.000000000000 Uele= -102.102363602067 7943 SCF= 2 NormRD= 0.000111481714 Uele= -102.102385369094 7944 SCF= 3 NormRD= 0.000072618233 Uele= -102.102388488887 7945 SCF= 4 NormRD= 0.000252788513 Uele= -102.102414624939 7946 SCF= 5 NormRD= 0.000086352734 Uele= -102.102382460385 7947 SCF= 6 NormRD= 0.000016570064 Uele= -102.102388555677 7948 SCF= 7 NormRD= 0.000031647096 Uele= -102.102384297278 7949 SCF= 8 NormRD= 0.000006791046 Uele= -102.102393074913 7950 SCF= 9 NormRD= 0.000001726328 Uele= -102.102391598039 7951 SCF= 10 NormRD= 0.000001233243 Uele= -102.102390594044 7952 SCF= 11 NormRD= 0.000000228767 Uele= -102.102390389654 7953 SCF= 12 NormRD= 0.000000378432 Uele= -102.102390477995 7954 SCF= 13 NormRD= 0.000000198459 Uele= -102.102390525162 7955 SCF= 14 NormRD= 0.000000019171 Uele= -102.102390528687 7956 7957******************************************************* 7958 Total energy (Hartree) at MD =113 7959******************************************************* 7960 7961 Uele. -102.102390528687 7962 7963 Ukin. 238.730832293349 7964 UH0. -3932.279147531344 7965 UH1. 0.205035497390 7966 Una. -279.097480533057 7967 Unl. 29.755877843650 7968 Uxc0. -38.617000741817 7969 Uxc1. -38.617000741817 7970 Ucore. 3567.450809046733 7971 Uhub. 0.000000000000 7972 Ucs. 0.000000000000 7973 Uzs. 0.000000000000 7974 Uzo. 0.000000000000 7975 Uef. 0.000000000000 7976 UvdW 0.000000000000 7977 Utot. -452.468074866913 7978 7979 Note: 7980 7981 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7982 7983 Uene: band energy 7984 Ukin: kinetic energy 7985 UH0: electric part of screened Coulomb energy 7986 UH1: difference electron-electron Coulomb energy 7987 Una: neutral atom potential energy 7988 Unl: non-local potential energy 7989 Uxc0: exchange-correlation energy for alpha spin 7990 Uxc1: exchange-correlation energy for beta spin 7991 Ucore: core-core Coulomb energy 7992 Uhub: LDA+U energy 7993 Ucs: constraint energy for spin orientation 7994 Uzs: Zeeman term for spin magnetic moment 7995 Uzo: Zeeman term for orbital magnetic moment 7996 Uef: electric energy by electric field 7997 UvdW: semi-empirical vdW energy 7998 7999 (see also PRB 72, 045121(2005) for the energy contributions) 8000 8001 8002 8003 Chemical potential (Hartree) -0.234375000000 8004 8005*********************************************************** 8006*********************************************************** 8007 SCF history at MD=114 8008*********************************************************** 8009*********************************************************** 8010 8011 SCF= 1 NormRD= 1.000000000000 Uele= -102.102476516360 8012 SCF= 2 NormRD= 0.000240479858 Uele= -102.102598726127 8013 SCF= 3 NormRD= 0.000329125841 Uele= -102.102521994939 8014 SCF= 4 NormRD= 0.000087329670 Uele= -102.102631534860 8015 SCF= 5 NormRD= 0.000096887306 Uele= -102.102587434345 8016 SCF= 6 NormRD= 0.000030246529 Uele= -102.102587954322 8017 SCF= 7 NormRD= 0.000030880581 Uele= -102.102590532182 8018 SCF= 8 NormRD= 0.000005630128 Uele= -102.102598256435 8019 SCF= 9 NormRD= 0.000002390935 Uele= -102.102597691598 8020 SCF= 10 NormRD= 0.000001304732 Uele= -102.102596723120 8021 SCF= 11 NormRD= 0.000000499184 Uele= -102.102596633568 8022 SCF= 12 NormRD= 0.000000339914 Uele= -102.102596680251 8023 SCF= 13 NormRD= 0.000000085740 Uele= -102.102596794263 8024 SCF= 14 NormRD= 0.000000028222 Uele= -102.102596795402 8025 8026******************************************************* 8027 Total energy (Hartree) at MD =114 8028******************************************************* 8029 8030 Uele. -102.102596795402 8031 8032 Ukin. 238.731247617146 8033 UH0. -3932.283855323944 8034 UH1. 0.205039326640 8035 Una. -279.098092457971 8036 Unl. 29.755900706347 8037 Uxc0. -38.617048806414 8038 Uxc1. -38.617048806414 8039 Ucore. 3567.455782853246 8040 Uhub. 0.000000000000 8041 Ucs. 0.000000000000 8042 Uzs. 0.000000000000 8043 Uzo. 0.000000000000 8044 Uef. 0.000000000000 8045 UvdW 0.000000000000 8046 Utot. -452.468074891363 8047 8048 Note: 8049 8050 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8051 8052 Uene: band energy 8053 Ukin: kinetic energy 8054 UH0: electric part of screened Coulomb energy 8055 UH1: difference electron-electron Coulomb energy 8056 Una: neutral atom potential energy 8057 Unl: non-local potential energy 8058 Uxc0: exchange-correlation energy for alpha spin 8059 Uxc1: exchange-correlation energy for beta spin 8060 Ucore: core-core Coulomb energy 8061 Uhub: LDA+U energy 8062 Ucs: constraint energy for spin orientation 8063 Uzs: Zeeman term for spin magnetic moment 8064 Uzo: Zeeman term for orbital magnetic moment 8065 Uef: electric energy by electric field 8066 UvdW: semi-empirical vdW energy 8067 8068 (see also PRB 72, 045121(2005) for the energy contributions) 8069 8070 8071 8072 Chemical potential (Hartree) -0.234375000000 8073 8074*********************************************************** 8075*********************************************************** 8076 SCF history at MD=115 8077*********************************************************** 8078*********************************************************** 8079 8080 SCF= 1 NormRD= 1.000000000000 Uele= -102.102454977664 8081 SCF= 2 NormRD= 0.000113098630 Uele= -102.102527281631 8082 SCF= 3 NormRD= 0.000135619936 Uele= -102.102512698431 8083 SCF= 4 NormRD= 0.000076271984 Uele= -102.102578239077 8084 SCF= 5 NormRD= 0.000069983415 Uele= -102.102534594642 8085 SCF= 6 NormRD= 0.000024150564 Uele= -102.102543851794 8086 SCF= 7 NormRD= 0.000016458921 Uele= -102.102544588237 8087 SCF= 8 NormRD= 0.000003815931 Uele= -102.102550052953 8088 SCF= 9 NormRD= 0.000002016446 Uele= -102.102549577378 8089 SCF= 10 NormRD= 0.000002332951 Uele= -102.102548873832 8090 SCF= 11 NormRD= 0.000000619218 Uele= -102.102548770467 8091 SCF= 12 NormRD= 0.000000142652 Uele= -102.102548771183 8092 8093******************************************************* 8094 Total energy (Hartree) at MD =115 8095******************************************************* 8096 8097 Uele. -102.102548771183 8098 8099 Ukin. 238.731213069564 8100 UH0. -3932.283046467596 8101 UH1. 0.205038688560 8102 Una. -279.098054029962 8103 Unl. 29.755895265987 8104 Uxc0. -38.617045590471 8105 Uxc1. -38.617045590471 8106 Ucore. 3567.454969746758 8107 Uhub. 0.000000000000 8108 Ucs. 0.000000000000 8109 Uzs. 0.000000000000 8110 Uzo. 0.000000000000 8111 Uef. 0.000000000000 8112 UvdW 0.000000000000 8113 Utot. -452.468074907631 8114 8115 Note: 8116 8117 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8118 8119 Uene: band energy 8120 Ukin: kinetic energy 8121 UH0: electric part of screened Coulomb energy 8122 UH1: difference electron-electron Coulomb energy 8123 Una: neutral atom potential energy 8124 Unl: non-local potential energy 8125 Uxc0: exchange-correlation energy for alpha spin 8126 Uxc1: exchange-correlation energy for beta spin 8127 Ucore: core-core Coulomb energy 8128 Uhub: LDA+U energy 8129 Ucs: constraint energy for spin orientation 8130 Uzs: Zeeman term for spin magnetic moment 8131 Uzo: Zeeman term for orbital magnetic moment 8132 Uef: electric energy by electric field 8133 UvdW: semi-empirical vdW energy 8134 8135 (see also PRB 72, 045121(2005) for the energy contributions) 8136 8137 8138 8139 Chemical potential (Hartree) -0.234375000000 8140 8141*********************************************************** 8142*********************************************************** 8143 SCF history at MD=116 8144*********************************************************** 8145*********************************************************** 8146 8147 SCF= 1 NormRD= 1.000000000000 Uele= -102.102580871504 8148 SCF= 2 NormRD= 0.000074216483 Uele= -102.102635489463 8149 SCF= 3 NormRD= 0.000077605244 Uele= -102.102639409168 8150 SCF= 4 NormRD= 0.000080386101 Uele= -102.102694806029 8151 SCF= 5 NormRD= 0.000060675306 Uele= -102.102650442154 8152 SCF= 6 NormRD= 0.000022289218 Uele= -102.102661259215 8153 SCF= 7 NormRD= 0.000012671281 Uele= -102.102658660944 8154 SCF= 8 NormRD= 0.000001622067 Uele= -102.102664410578 8155 SCF= 9 NormRD= 0.000001890507 Uele= -102.102664020929 8156 SCF= 10 NormRD= 0.000000742009 Uele= -102.102663476114 8157 SCF= 11 NormRD= 0.000000336627 Uele= -102.102663499259 8158 SCF= 12 NormRD= 0.000000200244 Uele= -102.102663556374 8159 SCF= 13 NormRD= 0.000000074266 Uele= -102.102663598519 8160 SCF= 14 NormRD= 0.000000016326 Uele= -102.102663604545 8161 8162******************************************************* 8163 Total energy (Hartree) at MD =116 8164******************************************************* 8165 8166 Uele. -102.102663604545 8167 8168 Ukin. 238.731579447727 8169 UH0. -3932.286620132887 8170 UH1. 0.205041217580 8171 Una. -279.098617831812 8172 Unl. 29.755901138919 8173 Uxc0. -38.617090772347 8174 Uxc1. -38.617090772347 8175 Ucore. 3567.458822406294 8176 Uhub. 0.000000000000 8177 Ucs. 0.000000000000 8178 Uzs. 0.000000000000 8179 Uzo. 0.000000000000 8180 Uef. 0.000000000000 8181 UvdW 0.000000000000 8182 Utot. -452.468075298873 8183 8184 Note: 8185 8186 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8187 8188 Uene: band energy 8189 Ukin: kinetic energy 8190 UH0: electric part of screened Coulomb energy 8191 UH1: difference electron-electron Coulomb energy 8192 Una: neutral atom potential energy 8193 Unl: non-local potential energy 8194 Uxc0: exchange-correlation energy for alpha spin 8195 Uxc1: exchange-correlation energy for beta spin 8196 Ucore: core-core Coulomb energy 8197 Uhub: LDA+U energy 8198 Ucs: constraint energy for spin orientation 8199 Uzs: Zeeman term for spin magnetic moment 8200 Uzo: Zeeman term for orbital magnetic moment 8201 Uef: electric energy by electric field 8202 UvdW: semi-empirical vdW energy 8203 8204 (see also PRB 72, 045121(2005) for the energy contributions) 8205 8206 8207 8208 Chemical potential (Hartree) -0.234375000000 8209 8210*********************************************************** 8211*********************************************************** 8212 SCF history at MD=117 8213*********************************************************** 8214*********************************************************** 8215 8216 SCF= 1 NormRD= 1.000000000000 Uele= -102.102738970007 8217 SCF= 2 NormRD= 0.000076719010 Uele= -102.102760596011 8218 SCF= 3 NormRD= 0.000080630311 Uele= -102.102756173523 8219 SCF= 4 NormRD= 0.000068090900 Uele= -102.102775113410 8220 SCF= 5 NormRD= 0.000059673932 Uele= -102.102756162057 8221 SCF= 6 NormRD= 0.000016700368 Uele= -102.102763174437 8222 SCF= 7 NormRD= 0.000018767744 Uele= -102.102757136935 8223 SCF= 8 NormRD= 0.000002178786 Uele= -102.102763018890 8224 SCF= 9 NormRD= 0.000001661149 Uele= -102.102762675825 8225 SCF= 10 NormRD= 0.000000924183 Uele= -102.102762294677 8226 SCF= 11 NormRD= 0.000000195577 Uele= -102.102762301587 8227 8228******************************************************* 8229 Total energy (Hartree) at MD =117 8230******************************************************* 8231 8232 Uele. -102.102762301587 8233 8234 Ukin. 238.731913328950 8235 UH0. -3932.290128952667 8236 UH1. 0.205043631527 8237 Una. -279.099130632388 8238 Unl. 29.755906645960 8239 Uxc0. -38.617132411589 8240 Uxc1. -38.617132411589 8241 Ucore. 3567.462585313986 8242 Uhub. 0.000000000000 8243 Ucs. 0.000000000000 8244 Uzs. 0.000000000000 8245 Uzo. 0.000000000000 8246 Uef. 0.000000000000 8247 UvdW 0.000000000000 8248 Utot. -452.468075487809 8249 8250 Note: 8251 8252 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8253 8254 Uene: band energy 8255 Ukin: kinetic energy 8256 UH0: electric part of screened Coulomb energy 8257 UH1: difference electron-electron Coulomb energy 8258 Una: neutral atom potential energy 8259 Unl: non-local potential energy 8260 Uxc0: exchange-correlation energy for alpha spin 8261 Uxc1: exchange-correlation energy for beta spin 8262 Ucore: core-core Coulomb energy 8263 Uhub: LDA+U energy 8264 Ucs: constraint energy for spin orientation 8265 Uzs: Zeeman term for spin magnetic moment 8266 Uzo: Zeeman term for orbital magnetic moment 8267 Uef: electric energy by electric field 8268 UvdW: semi-empirical vdW energy 8269 8270 (see also PRB 72, 045121(2005) for the energy contributions) 8271 8272 8273 8274 Chemical potential (Hartree) -0.234375000000 8275 8276*********************************************************** 8277*********************************************************** 8278 SCF history at MD=118 8279*********************************************************** 8280*********************************************************** 8281 8282 SCF= 1 NormRD= 1.000000000000 Uele= -102.102731691294 8283 SCF= 2 NormRD= 0.001487266865 Uele= -102.102350903961 8284 SCF= 3 NormRD= 0.002215712344 Uele= -102.103082349729 8285 SCF= 4 NormRD= 0.000194868655 Uele= -102.102696803874 8286 SCF= 5 NormRD= 0.000059471604 Uele= -102.102709843269 8287 SCF= 6 NormRD= 0.000059645533 Uele= -102.102694722056 8288 SCF= 7 NormRD= 0.000023622951 Uele= -102.102696668980 8289 SCF= 8 NormRD= 0.000024492952 Uele= -102.102703637063 8290 SCF= 9 NormRD= 0.000003181149 Uele= -102.102708710147 8291 SCF= 10 NormRD= 0.000002142612 Uele= -102.102707969290 8292 SCF= 11 NormRD= 0.000001890655 Uele= -102.102707094383 8293 SCF= 12 NormRD= 0.000000230852 Uele= -102.102706989167 8294 SCF= 13 NormRD= 0.000000216902 Uele= -102.102707038806 8295 SCF= 14 NormRD= 0.000000020404 Uele= -102.102707077885 8296 SCF= 15 NormRD= 0.000000040989 Uele= -102.102707068019 8297 8298******************************************************* 8299 Total energy (Hartree) at MD =118 8300******************************************************* 8301 8302 Uele. -102.102707068019 8303 8304 Ukin. 238.731865724593 8305 UH0. -3932.290425012702 8306 UH1. 0.205043704317 8307 Una. -279.099061176358 8308 Unl. 29.755907188370 8309 Uxc0. -38.617128696442 8310 Uxc1. -38.617128696442 8311 Ucore. 3567.462851500457 8312 Uhub. 0.000000000000 8313 Ucs. 0.000000000000 8314 Uzs. 0.000000000000 8315 Uzo. 0.000000000000 8316 Uef. 0.000000000000 8317 UvdW 0.000000000000 8318 Utot. -452.468075464206 8319 8320 Note: 8321 8322 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8323 8324 Uene: band energy 8325 Ukin: kinetic energy 8326 UH0: electric part of screened Coulomb energy 8327 UH1: difference electron-electron Coulomb energy 8328 Una: neutral atom potential energy 8329 Unl: non-local potential energy 8330 Uxc0: exchange-correlation energy for alpha spin 8331 Uxc1: exchange-correlation energy for beta spin 8332 Ucore: core-core Coulomb energy 8333 Uhub: LDA+U energy 8334 Ucs: constraint energy for spin orientation 8335 Uzs: Zeeman term for spin magnetic moment 8336 Uzo: Zeeman term for orbital magnetic moment 8337 Uef: electric energy by electric field 8338 UvdW: semi-empirical vdW energy 8339 8340 (see also PRB 72, 045121(2005) for the energy contributions) 8341 8342 8343 8344 Chemical potential (Hartree) -0.234375000000 8345 8346*********************************************************** 8347*********************************************************** 8348 SCF history at MD=119 8349*********************************************************** 8350*********************************************************** 8351 8352 SCF= 1 NormRD= 1.000000000000 Uele= -102.102765134548 8353 SCF= 2 NormRD= 0.000087755141 Uele= -102.102761256606 8354 SCF= 3 NormRD= 0.000055300580 Uele= -102.102759592254 8355 SCF= 4 NormRD= 0.000179159893 Uele= -102.102750801043 8356 SCF= 5 NormRD= 0.000070949898 Uele= -102.102759953411 8357 SCF= 6 NormRD= 0.000016999930 Uele= -102.102751046447 8358 SCF= 7 NormRD= 0.000025348089 Uele= -102.102760560862 8359 SCF= 8 NormRD= 0.000008908947 Uele= -102.102753745898 8360 SCF= 9 NormRD= 0.000001396575 Uele= -102.102754962428 8361 SCF= 10 NormRD= 0.000001365706 Uele= -102.102754736410 8362 SCF= 11 NormRD= 0.000000914768 Uele= -102.102754673439 8363 SCF= 12 NormRD= 0.000000136248 Uele= -102.102754704230 8364 SCF= 13 NormRD= 0.000000122502 Uele= -102.102754740086 8365 SCF= 14 NormRD= 0.000000022662 Uele= -102.102754743686 8366 8367******************************************************* 8368 Total energy (Hartree) at MD =119 8369******************************************************* 8370 8371 Uele. -102.102754743686 8372 8373 Ukin. 238.732197158180 8374 UH0. -3932.294102242512 8375 UH1. 0.205046397155 8376 Una. -279.099580675871 8377 Unl. 29.755913593921 8378 Uxc0. -38.617172148876 8379 Uxc1. -38.617172148876 8380 Ucore. 3567.466793947247 8381 Uhub. 0.000000000000 8382 Ucs. 0.000000000000 8383 Uzs. 0.000000000000 8384 Uzo. 0.000000000000 8385 Uef. 0.000000000000 8386 UvdW 0.000000000000 8387 Utot. -452.468076119633 8388 8389 Note: 8390 8391 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8392 8393 Uene: band energy 8394 Ukin: kinetic energy 8395 UH0: electric part of screened Coulomb energy 8396 UH1: difference electron-electron Coulomb energy 8397 Una: neutral atom potential energy 8398 Unl: non-local potential energy 8399 Uxc0: exchange-correlation energy for alpha spin 8400 Uxc1: exchange-correlation energy for beta spin 8401 Ucore: core-core Coulomb energy 8402 Uhub: LDA+U energy 8403 Ucs: constraint energy for spin orientation 8404 Uzs: Zeeman term for spin magnetic moment 8405 Uzo: Zeeman term for orbital magnetic moment 8406 Uef: electric energy by electric field 8407 UvdW: semi-empirical vdW energy 8408 8409 (see also PRB 72, 045121(2005) for the energy contributions) 8410 8411 8412 8413 Chemical potential (Hartree) -0.234375000000 8414 8415*********************************************************** 8416*********************************************************** 8417 SCF history at MD=120 8418*********************************************************** 8419*********************************************************** 8420 8421 SCF= 1 NormRD= 1.000000000000 Uele= -102.102684676668 8422 SCF= 2 NormRD= 0.000069424354 Uele= -102.102684884589 8423 SCF= 3 NormRD= 0.000049099448 Uele= -102.102695648735 8424 SCF= 4 NormRD= 0.000132704965 Uele= -102.102665879278 8425 SCF= 5 NormRD= 0.000061661439 Uele= -102.102700529575 8426 SCF= 6 NormRD= 0.000011849075 Uele= -102.102689210079 8427 SCF= 7 NormRD= 0.000019518527 Uele= -102.102692875612 8428 SCF= 8 NormRD= 0.000006980430 Uele= -102.102691383706 8429 SCF= 9 NormRD= 0.000001634389 Uele= -102.102691249595 8430 SCF= 10 NormRD= 0.000001080878 Uele= -102.102691247137 8431 8432******************************************************* 8433 Total energy (Hartree) at MD =120 8434******************************************************* 8435 8436 Uele. -102.102691247137 8437 8438 Ukin. 238.732005374899 8439 UH0. -3932.292186618540 8440 UH1. 0.205045068972 8441 Una. -279.099288020606 8442 Unl. 29.755909439144 8443 Uxc0. -38.617148789902 8444 Uxc1. -38.617148789902 8445 Ucore. 3567.464736380549 8446 Uhub. 0.000000000000 8447 Ucs. 0.000000000000 8448 Uzs. 0.000000000000 8449 Uzo. 0.000000000000 8450 Uef. 0.000000000000 8451 UvdW 0.000000000000 8452 Utot. -452.468075955388 8453 8454 Note: 8455 8456 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8457 8458 Uene: band energy 8459 Ukin: kinetic energy 8460 UH0: electric part of screened Coulomb energy 8461 UH1: difference electron-electron Coulomb energy 8462 Una: neutral atom potential energy 8463 Unl: non-local potential energy 8464 Uxc0: exchange-correlation energy for alpha spin 8465 Uxc1: exchange-correlation energy for beta spin 8466 Ucore: core-core Coulomb energy 8467 Uhub: LDA+U energy 8468 Ucs: constraint energy for spin orientation 8469 Uzs: Zeeman term for spin magnetic moment 8470 Uzo: Zeeman term for orbital magnetic moment 8471 Uef: electric energy by electric field 8472 UvdW: semi-empirical vdW energy 8473 8474 (see also PRB 72, 045121(2005) for the energy contributions) 8475 8476 8477 8478 Chemical potential (Hartree) -0.234375000000 8479 8480*********************************************************** 8481*********************************************************** 8482 SCF history at MD=121 8483*********************************************************** 8484*********************************************************** 8485 8486 SCF= 1 NormRD= 1.000000000000 Uele= -102.102642517019 8487 SCF= 2 NormRD= 0.000097028616 Uele= -102.102663130025 8488 SCF= 3 NormRD= 0.000082260597 Uele= -102.102644933821 8489 SCF= 4 NormRD= 0.000138773649 Uele= -102.102696400593 8490 SCF= 5 NormRD= 0.000073884055 Uele= -102.102652369007 8491 SCF= 6 NormRD= 0.000022205479 Uele= -102.102656024561 8492 SCF= 7 NormRD= 0.000025669328 Uele= -102.102655789056 8493 SCF= 8 NormRD= 0.000012535335 Uele= -102.102660252682 8494 SCF= 9 NormRD= 0.000001360468 Uele= -102.102659748747 8495 SCF= 10 NormRD= 0.000001259061 Uele= -102.102659140501 8496 SCF= 11 NormRD= 0.000000706776 Uele= -102.102658890147 8497 SCF= 12 NormRD= 0.000000170139 Uele= -102.102658894540 8498 8499******************************************************* 8500 Total energy (Hartree) at MD =121 8501******************************************************* 8502 8503 Uele. -102.102658894540 8504 8505 Ukin. 238.731957518227 8506 UH0. -3932.291716655582 8507 UH1. 0.205044816624 8508 Una. -279.099222573548 8509 Unl. 29.755907523917 8510 Uxc0. -38.617144168908 8511 Uxc1. -38.617144168908 8512 Ucore. 3567.464241663051 8513 Uhub. 0.000000000000 8514 Ucs. 0.000000000000 8515 Uzs. 0.000000000000 8516 Uzo. 0.000000000000 8517 Uef. 0.000000000000 8518 UvdW 0.000000000000 8519 Utot. -452.468076045126 8520 8521 Note: 8522 8523 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8524 8525 Uene: band energy 8526 Ukin: kinetic energy 8527 UH0: electric part of screened Coulomb energy 8528 UH1: difference electron-electron Coulomb energy 8529 Una: neutral atom potential energy 8530 Unl: non-local potential energy 8531 Uxc0: exchange-correlation energy for alpha spin 8532 Uxc1: exchange-correlation energy for beta spin 8533 Ucore: core-core Coulomb energy 8534 Uhub: LDA+U energy 8535 Ucs: constraint energy for spin orientation 8536 Uzs: Zeeman term for spin magnetic moment 8537 Uzo: Zeeman term for orbital magnetic moment 8538 Uef: electric energy by electric field 8539 UvdW: semi-empirical vdW energy 8540 8541 (see also PRB 72, 045121(2005) for the energy contributions) 8542 8543 8544 8545 Chemical potential (Hartree) -0.234375000000 8546 8547*********************************************************** 8548*********************************************************** 8549 SCF history at MD=122 8550*********************************************************** 8551*********************************************************** 8552 8553 SCF= 1 NormRD= 1.000000000000 Uele= -102.102605434956 8554 SCF= 2 NormRD= 0.000496645389 Uele= -102.102736063666 8555 SCF= 3 NormRD= 0.000732309043 Uele= -102.102495774073 8556 SCF= 4 NormRD= 0.000085067296 Uele= -102.102628044868 8557 SCF= 5 NormRD= 0.000084891104 Uele= -102.102620863794 8558 SCF= 6 NormRD= 0.000029387573 Uele= -102.102623654680 8559 SCF= 7 NormRD= 0.000022848647 Uele= -102.102623569177 8560 SCF= 8 NormRD= 0.000015211453 Uele= -102.102622445125 8561 SCF= 9 NormRD= 0.000001215699 Uele= -102.102621407274 8562 SCF= 10 NormRD= 0.000002284936 Uele= -102.102621793180 8563 SCF= 11 NormRD= 0.000000857493 Uele= -102.102621860640 8564 SCF= 12 NormRD= 0.000000064677 Uele= -102.102621851977 8565 8566******************************************************* 8567 Total energy (Hartree) at MD =122 8568******************************************************* 8569 8570 Uele. -102.102621851977 8571 8572 Ukin. 238.731915837028 8573 UH0. -3932.291311962853 8574 UH1. 0.205044599663 8575 Una. -279.099169990915 8576 Unl. 29.755901544563 8577 Uxc0. -38.617141286544 8578 Uxc1. -38.617141286544 8579 Ucore. 3567.463826361496 8580 Uhub. 0.000000000000 8581 Ucs. 0.000000000000 8582 Uzs. 0.000000000000 8583 Uzo. 0.000000000000 8584 Uef. 0.000000000000 8585 UvdW 0.000000000000 8586 Utot. -452.468076184105 8587 8588 Note: 8589 8590 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8591 8592 Uene: band energy 8593 Ukin: kinetic energy 8594 UH0: electric part of screened Coulomb energy 8595 UH1: difference electron-electron Coulomb energy 8596 Una: neutral atom potential energy 8597 Unl: non-local potential energy 8598 Uxc0: exchange-correlation energy for alpha spin 8599 Uxc1: exchange-correlation energy for beta spin 8600 Ucore: core-core Coulomb energy 8601 Uhub: LDA+U energy 8602 Ucs: constraint energy for spin orientation 8603 Uzs: Zeeman term for spin magnetic moment 8604 Uzo: Zeeman term for orbital magnetic moment 8605 Uef: electric energy by electric field 8606 UvdW: semi-empirical vdW energy 8607 8608 (see also PRB 72, 045121(2005) for the energy contributions) 8609 8610 8611 8612 Chemical potential (Hartree) -0.234375000000 8613 8614*********************************************************** 8615*********************************************************** 8616 SCF history at MD=123 8617*********************************************************** 8618*********************************************************** 8619 8620 SCF= 1 NormRD= 1.000000000000 Uele= -102.102189323808 8621 SCF= 2 NormRD= 0.001108802596 Uele= -102.102289697447 8622 SCF= 3 NormRD= 0.000813235683 Uele= -102.102552146226 8623 SCF= 4 NormRD= 0.001571757596 Uele= -102.102267029004 8624 SCF= 5 NormRD= 0.001052006843 Uele= -102.102720077230 8625 SCF= 6 NormRD= 0.000089573218 Uele= -102.102578046185 8626 SCF= 7 NormRD= 0.000212655364 Uele= -102.102585978715 8627 SCF= 8 NormRD= 0.000071472292 Uele= -102.102582549731 8628 SCF= 9 NormRD= 0.000013887253 Uele= -102.102588626460 8629 SCF= 10 NormRD= 0.000011093478 Uele= -102.102586451849 8630 SCF= 11 NormRD= 0.000002506370 Uele= -102.102586704523 8631 SCF= 12 NormRD= 0.000002713022 Uele= -102.102586678139 8632 SCF= 13 NormRD= 0.000000387613 Uele= -102.102586284121 8633 SCF= 14 NormRD= 0.000000153077 Uele= -102.102586362980 8634 SCF= 15 NormRD= 0.000000124379 Uele= -102.102586459956 8635 SCF= 16 NormRD= 0.000000042465 Uele= -102.102586469030 8636 8637******************************************************* 8638 Total energy (Hartree) at MD =123 8639******************************************************* 8640 8641 Uele. -102.102586469030 8642 8643 Ukin. 238.731777419574 8644 UH0. -3932.289986483025 8645 UH1. 0.205043737158 8646 Una. -279.098947694414 8647 Unl. 29.755906183409 8648 Uxc0. -38.617122222262 8649 Uxc1. -38.617122222262 8650 Ucore. 3567.462375563538 8651 Uhub. 0.000000000000 8652 Ucs. 0.000000000000 8653 Uzs. 0.000000000000 8654 Uzo. 0.000000000000 8655 Uef. 0.000000000000 8656 UvdW 0.000000000000 8657 Utot. -452.468075718283 8658 8659 Note: 8660 8661 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8662 8663 Uene: band energy 8664 Ukin: kinetic energy 8665 UH0: electric part of screened Coulomb energy 8666 UH1: difference electron-electron Coulomb energy 8667 Una: neutral atom potential energy 8668 Unl: non-local potential energy 8669 Uxc0: exchange-correlation energy for alpha spin 8670 Uxc1: exchange-correlation energy for beta spin 8671 Ucore: core-core Coulomb energy 8672 Uhub: LDA+U energy 8673 Ucs: constraint energy for spin orientation 8674 Uzs: Zeeman term for spin magnetic moment 8675 Uzo: Zeeman term for orbital magnetic moment 8676 Uef: electric energy by electric field 8677 UvdW: semi-empirical vdW energy 8678 8679 (see also PRB 72, 045121(2005) for the energy contributions) 8680 8681 8682 8683 Chemical potential (Hartree) -0.234375000000 8684 8685*********************************************************** 8686*********************************************************** 8687 SCF history at MD=124 8688*********************************************************** 8689*********************************************************** 8690 8691 SCF= 1 NormRD= 1.000000000000 Uele= -102.102630480784 8692 SCF= 2 NormRD= 0.000100572554 Uele= -102.102613184969 8693 SCF= 3 NormRD= 0.000138517109 Uele= -102.102660365245 8694 SCF= 4 NormRD= 0.000032031794 Uele= -102.102640753642 8695 SCF= 5 NormRD= 0.000051807019 Uele= -102.102643193185 8696 SCF= 6 NormRD= 0.000017757572 Uele= -102.102639325098 8697 SCF= 7 NormRD= 0.000013868572 Uele= -102.102640426856 8698 SCF= 8 NormRD= 0.000006166963 Uele= -102.102641679923 8699 SCF= 9 NormRD= 0.000001338650 Uele= -102.102642117068 8700 SCF= 10 NormRD= 0.000001664744 Uele= -102.102641653198 8701 SCF= 11 NormRD= 0.000000668589 Uele= -102.102641466364 8702 SCF= 12 NormRD= 0.000000093148 Uele= -102.102641471987 8703 8704******************************************************* 8705 Total energy (Hartree) at MD =124 8706******************************************************* 8707 8708 Uele. -102.102641471987 8709 8710 Ukin. 238.731893219191 8711 UH0. -3932.291070055843 8712 UH1. 0.205044381310 8713 Una. -279.099121977202 8714 Unl. 29.755906873577 8715 Uxc0. -38.617135932856 8716 Uxc1. -38.617135932856 8717 Ucore. 3567.463543668564 8718 Uhub. 0.000000000000 8719 Ucs. 0.000000000000 8720 Uzs. 0.000000000000 8721 Uzo. 0.000000000000 8722 Uef. 0.000000000000 8723 UvdW 0.000000000000 8724 Utot. -452.468075756116 8725 8726 Note: 8727 8728 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8729 8730 Uene: band energy 8731 Ukin: kinetic energy 8732 UH0: electric part of screened Coulomb energy 8733 UH1: difference electron-electron Coulomb energy 8734 Una: neutral atom potential energy 8735 Unl: non-local potential energy 8736 Uxc0: exchange-correlation energy for alpha spin 8737 Uxc1: exchange-correlation energy for beta spin 8738 Ucore: core-core Coulomb energy 8739 Uhub: LDA+U energy 8740 Ucs: constraint energy for spin orientation 8741 Uzs: Zeeman term for spin magnetic moment 8742 Uzo: Zeeman term for orbital magnetic moment 8743 Uef: electric energy by electric field 8744 UvdW: semi-empirical vdW energy 8745 8746 (see also PRB 72, 045121(2005) for the energy contributions) 8747 8748 8749 8750 Chemical potential (Hartree) -0.234375000000 8751 8752*********************************************************** 8753*********************************************************** 8754 SCF history at MD=125 8755*********************************************************** 8756*********************************************************** 8757 8758 SCF= 1 NormRD= 1.000000000000 Uele= -102.102587310719 8759 SCF= 2 NormRD= 0.000202721249 Uele= -102.102649102164 8760 SCF= 3 NormRD= 0.000295006450 Uele= -102.102556203827 8761 SCF= 4 NormRD= 0.000037267441 Uele= -102.102619028474 8762 SCF= 5 NormRD= 0.000050968906 Uele= -102.102611585913 8763 SCF= 6 NormRD= 0.000014681443 Uele= -102.102609344712 8764 SCF= 7 NormRD= 0.000012021020 Uele= -102.102610172791 8765 SCF= 8 NormRD= 0.000008471287 Uele= -102.102611392563 8766 SCF= 9 NormRD= 0.000000832777 Uele= -102.102611325018 8767 SCF= 10 NormRD= 0.000000841883 Uele= -102.102611014774 8768 SCF= 11 NormRD= 0.000000366911 Uele= -102.102610857240 8769 SCF= 12 NormRD= 0.000000134401 Uele= -102.102610866157 8770 8771******************************************************* 8772 Total energy (Hartree) at MD =125 8773******************************************************* 8774 8775 Uele. -102.102610866157 8776 8777 Ukin. 238.731832219915 8778 UH0. -3932.290527373618 8779 UH1. 0.205044014547 8780 Una. -279.099033451454 8781 Unl. 29.755902275591 8782 Uxc0. -38.617129683095 8783 Uxc1. -38.617129683095 8784 Ucore. 3567.462965814756 8785 Uhub. 0.000000000000 8786 Ucs. 0.000000000000 8787 Uzs. 0.000000000000 8788 Uzo. 0.000000000000 8789 Uef. 0.000000000000 8790 UvdW 0.000000000000 8791 Utot. -452.468075866454 8792 8793 Note: 8794 8795 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8796 8797 Uene: band energy 8798 Ukin: kinetic energy 8799 UH0: electric part of screened Coulomb energy 8800 UH1: difference electron-electron Coulomb energy 8801 Una: neutral atom potential energy 8802 Unl: non-local potential energy 8803 Uxc0: exchange-correlation energy for alpha spin 8804 Uxc1: exchange-correlation energy for beta spin 8805 Ucore: core-core Coulomb energy 8806 Uhub: LDA+U energy 8807 Ucs: constraint energy for spin orientation 8808 Uzs: Zeeman term for spin magnetic moment 8809 Uzo: Zeeman term for orbital magnetic moment 8810 Uef: electric energy by electric field 8811 UvdW: semi-empirical vdW energy 8812 8813 (see also PRB 72, 045121(2005) for the energy contributions) 8814 8815 8816 8817 Chemical potential (Hartree) -0.234375000000 8818 8819*********************************************************** 8820*********************************************************** 8821 SCF history at MD=126 8822*********************************************************** 8823*********************************************************** 8824 8825 SCF= 1 NormRD= 1.000000000000 Uele= -102.102592514984 8826 SCF= 2 NormRD= 0.000485167624 Uele= -102.102721734498 8827 SCF= 3 NormRD= 0.000721402701 Uele= -102.102485067955 8828 SCF= 4 NormRD= 0.000070424096 Uele= -102.102612956200 8829 SCF= 5 NormRD= 0.000033972077 Uele= -102.102608872142 8830 SCF= 6 NormRD= 0.000016517098 Uele= -102.102611002476 8831 SCF= 7 NormRD= 0.000007684346 Uele= -102.102610990915 8832 SCF= 8 NormRD= 0.000011108922 Uele= -102.102609476811 8833 SCF= 9 NormRD= 0.000000822859 Uele= -102.102608562097 8834 SCF= 10 NormRD= 0.000000883150 Uele= -102.102608892817 8835 SCF= 11 NormRD= 0.000000548836 Uele= -102.102609048561 8836 SCF= 12 NormRD= 0.000000084827 Uele= -102.102609060731 8837 SCF= 13 NormRD= 0.000000064775 Uele= -102.102609031723 8838 SCF= 14 NormRD= 0.000000013185 Uele= -102.102609023195 8839 8840******************************************************* 8841 Total energy (Hartree) at MD =126 8842******************************************************* 8843 8844 Uele. -102.102609023195 8845 8846 Ukin. 238.731819867721 8847 UH0. -3932.290415490844 8848 UH1. 0.205043916896 8849 Una. -279.099015601676 8850 Unl. 29.755902854890 8851 Uxc0. -38.617128315908 8852 Uxc1. -38.617128315908 8853 Ucore. 3567.462845203123 8854 Uhub. 0.000000000000 8855 Ucs. 0.000000000000 8856 Uzs. 0.000000000000 8857 Uzo. 0.000000000000 8858 Uef. 0.000000000000 8859 UvdW 0.000000000000 8860 Utot. -452.468075881707 8861 8862 Note: 8863 8864 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8865 8866 Uene: band energy 8867 Ukin: kinetic energy 8868 UH0: electric part of screened Coulomb energy 8869 UH1: difference electron-electron Coulomb energy 8870 Una: neutral atom potential energy 8871 Unl: non-local potential energy 8872 Uxc0: exchange-correlation energy for alpha spin 8873 Uxc1: exchange-correlation energy for beta spin 8874 Ucore: core-core Coulomb energy 8875 Uhub: LDA+U energy 8876 Ucs: constraint energy for spin orientation 8877 Uzs: Zeeman term for spin magnetic moment 8878 Uzo: Zeeman term for orbital magnetic moment 8879 Uef: electric energy by electric field 8880 UvdW: semi-empirical vdW energy 8881 8882 (see also PRB 72, 045121(2005) for the energy contributions) 8883 8884 8885 8886 Chemical potential (Hartree) -0.234375000000 8887 8888*********************************************************** 8889*********************************************************** 8890 SCF history at MD=127 8891*********************************************************** 8892*********************************************************** 8893 8894 SCF= 1 NormRD= 1.000000000000 Uele= -102.102642735571 8895 SCF= 2 NormRD= 0.000631503895 Uele= -102.102467335681 8896 SCF= 3 NormRD= 0.000936998651 Uele= -102.102771254896 8897 SCF= 4 NormRD= 0.000078233851 Uele= -102.102602388960 8898 SCF= 5 NormRD= 0.000088752394 Uele= -102.102608839159 8899 SCF= 6 NormRD= 0.000018910342 Uele= -102.102609602893 8900 SCF= 7 NormRD= 0.000019212975 Uele= -102.102609291186 8901 SCF= 8 NormRD= 0.000013789251 Uele= -102.102610278118 8902 SCF= 9 NormRD= 0.000001611107 Uele= -102.102611121332 8903 SCF= 10 NormRD= 0.000002097770 Uele= -102.102610883166 8904 SCF= 11 NormRD= 0.000001163691 Uele= -102.102610735405 8905 SCF= 12 NormRD= 0.000000133092 Uele= -102.102610722520 8906 SCF= 13 NormRD= 0.000000120769 Uele= -102.102610731471 8907 8908******************************************************* 8909 Total energy (Hartree) at MD =127 8910******************************************************* 8911 8912 Uele. -102.102610731471 8913 8914 Ukin. 238.731892683114 8915 UH0. -3932.291145553510 8916 UH1. 0.205044576593 8917 Una. -279.099132047690 8918 Unl. 29.755906257776 8919 Uxc0. -38.617137717074 8920 Uxc1. -38.617137717074 8921 Ucore. 3567.463633595814 8922 Uhub. 0.000000000000 8923 Ucs. 0.000000000000 8924 Uzs. 0.000000000000 8925 Uzo. 0.000000000000 8926 Uef. 0.000000000000 8927 UvdW 0.000000000000 8928 Utot. -452.468075922050 8929 8930 Note: 8931 8932 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8933 8934 Uene: band energy 8935 Ukin: kinetic energy 8936 UH0: electric part of screened Coulomb energy 8937 UH1: difference electron-electron Coulomb energy 8938 Una: neutral atom potential energy 8939 Unl: non-local potential energy 8940 Uxc0: exchange-correlation energy for alpha spin 8941 Uxc1: exchange-correlation energy for beta spin 8942 Ucore: core-core Coulomb energy 8943 Uhub: LDA+U energy 8944 Ucs: constraint energy for spin orientation 8945 Uzs: Zeeman term for spin magnetic moment 8946 Uzo: Zeeman term for orbital magnetic moment 8947 Uef: electric energy by electric field 8948 UvdW: semi-empirical vdW energy 8949 8950 (see also PRB 72, 045121(2005) for the energy contributions) 8951 8952 8953 8954 Chemical potential (Hartree) -0.234375000000 8955 8956*********************************************************** 8957*********************************************************** 8958 SCF history at MD=128 8959*********************************************************** 8960*********************************************************** 8961 8962 SCF= 1 NormRD= 1.000000000000 Uele= -102.102820638319 8963 SCF= 2 NormRD= 0.000751797963 Uele= -102.102773848134 8964 SCF= 3 NormRD= 0.000530980556 Uele= -102.102616231435 8965 SCF= 4 NormRD= 0.001155875746 Uele= -102.102845316693 8966 SCF= 5 NormRD= 0.000685514563 Uele= -102.102500836989 8967 SCF= 6 NormRD= 0.000073158706 Uele= -102.102593571664 8968 SCF= 7 NormRD= 0.000130435004 Uele= -102.102595283851 8969 SCF= 8 NormRD= 0.000037377166 Uele= -102.102593544627 8970 SCF= 9 NormRD= 0.000011870676 Uele= -102.102592114257 8971 SCF= 10 NormRD= 0.000006297434 Uele= -102.102591749562 8972 SCF= 11 NormRD= 0.000000836010 Uele= -102.102591438829 8973 SCF= 12 NormRD= 0.000002181493 Uele= -102.102592069967 8974 SCF= 13 NormRD= 0.000000364082 Uele= -102.102592181962 8975 SCF= 14 NormRD= 0.000000147845 Uele= -102.102592080613 8976 SCF= 15 NormRD= 0.000000060254 Uele= -102.102591952184 8977 SCF= 16 NormRD= 0.000000067862 Uele= -102.102591969676 8978 SCF= 17 NormRD= 0.000000003536 Uele= -102.102591989361 8979 SCF= 18 NormRD= 0.000000007083 Uele= -102.102591988781 8980 8981******************************************************* 8982 Total energy (Hartree) at MD =128 8983******************************************************* 8984 8985 Uele. -102.102591988781 8986 8987 Ukin. 238.731906727971 8988 UH0. -3932.291437884457 8989 UH1. 0.205044837004 8990 Una. -279.099166203859 8991 Unl. 29.755901900768 8992 Uxc0. -38.617142056728 8993 Uxc1. -38.617142056728 8994 Ucore. 3567.463958729405 8995 Uhub. 0.000000000000 8996 Ucs. 0.000000000000 8997 Uzs. 0.000000000000 8998 Uzo. 0.000000000000 8999 Uef. 0.000000000000 9000 UvdW 0.000000000000 9001 Utot. -452.468076006624 9002 9003 Note: 9004 9005 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9006 9007 Uene: band energy 9008 Ukin: kinetic energy 9009 UH0: electric part of screened Coulomb energy 9010 UH1: difference electron-electron Coulomb energy 9011 Una: neutral atom potential energy 9012 Unl: non-local potential energy 9013 Uxc0: exchange-correlation energy for alpha spin 9014 Uxc1: exchange-correlation energy for beta spin 9015 Ucore: core-core Coulomb energy 9016 Uhub: LDA+U energy 9017 Ucs: constraint energy for spin orientation 9018 Uzs: Zeeman term for spin magnetic moment 9019 Uzo: Zeeman term for orbital magnetic moment 9020 Uef: electric energy by electric field 9021 UvdW: semi-empirical vdW energy 9022 9023 (see also PRB 72, 045121(2005) for the energy contributions) 9024 9025 9026 9027 Chemical potential (Hartree) -0.234375000000 9028 9029*********************************************************** 9030*********************************************************** 9031 SCF history at MD=129 9032*********************************************************** 9033*********************************************************** 9034 9035 SCF= 1 NormRD= 1.000000000000 Uele= -102.102639891397 9036 SCF= 2 NormRD= 0.000086602365 Uele= -102.102664877441 9037 SCF= 3 NormRD= 0.000123231450 Uele= -102.102626816785 9038 SCF= 4 NormRD= 0.000021802240 Uele= -102.102656501573 9039 SCF= 5 NormRD= 0.000034552317 Uele= -102.102650300890 9040 SCF= 6 NormRD= 0.000005842358 Uele= -102.102651277793 9041 SCF= 7 NormRD= 0.000012189217 Uele= -102.102651400795 9042 SCF= 8 NormRD= 0.000002486385 Uele= -102.102652052410 9043 SCF= 9 NormRD= 0.000000961843 Uele= -102.102651933248 9044 SCF= 10 NormRD= 0.000001305333 Uele= -102.102651861428 9045 SCF= 11 NormRD= 0.000000070138 Uele= -102.102651879207 9046 SCF= 12 NormRD= 0.000000073763 Uele= -102.102651892512 9047 SCF= 13 NormRD= 0.000000025155 Uele= -102.102651904290 9048 SCF= 14 NormRD= 0.000000006133 Uele= -102.102651903520 9049 9050******************************************************* 9051 Total energy (Hartree) at MD =129 9052******************************************************* 9053 9054 Uele. -102.102651903520 9055 9056 Ukin. 238.732016141579 9057 UH0. -3932.292214746108 9058 UH1. 0.205045495351 9059 Una. -279.099310095769 9060 Unl. 29.755919175010 9061 Uxc0. -38.617149769096 9062 Uxc1. -38.617149769096 9063 Ucore. 3567.464767841086 9064 Uhub. 0.000000000000 9065 Ucs. 0.000000000000 9066 Uzs. 0.000000000000 9067 Uzo. 0.000000000000 9068 Uef. 0.000000000000 9069 UvdW 0.000000000000 9070 Utot. -452.468075727043 9071 9072 Note: 9073 9074 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9075 9076 Uene: band energy 9077 Ukin: kinetic energy 9078 UH0: electric part of screened Coulomb energy 9079 UH1: difference electron-electron Coulomb energy 9080 Una: neutral atom potential energy 9081 Unl: non-local potential energy 9082 Uxc0: exchange-correlation energy for alpha spin 9083 Uxc1: exchange-correlation energy for beta spin 9084 Ucore: core-core Coulomb energy 9085 Uhub: LDA+U energy 9086 Ucs: constraint energy for spin orientation 9087 Uzs: Zeeman term for spin magnetic moment 9088 Uzo: Zeeman term for orbital magnetic moment 9089 Uef: electric energy by electric field 9090 UvdW: semi-empirical vdW energy 9091 9092 (see also PRB 72, 045121(2005) for the energy contributions) 9093 9094 9095 9096 Chemical potential (Hartree) -0.234375000000 9097 9098*********************************************************** 9099*********************************************************** 9100 SCF history at MD=130 9101*********************************************************** 9102*********************************************************** 9103 9104 SCF= 1 NormRD= 1.000000000000 Uele= -102.102610814822 9105 SCF= 2 NormRD= 0.000126835763 Uele= -102.102635930979 9106 SCF= 3 NormRD= 0.000187109712 Uele= -102.102571762547 9107 SCF= 4 NormRD= 0.000025398587 Uele= -102.102598683678 9108 SCF= 5 NormRD= 0.000023422262 Uele= -102.102597969123 9109 SCF= 6 NormRD= 0.000007703043 Uele= -102.102603219283 9110 SCF= 7 NormRD= 0.000008324430 Uele= -102.102602499829 9111 SCF= 8 NormRD= 0.000004929485 Uele= -102.102600700860 9112 SCF= 9 NormRD= 0.000000715791 Uele= -102.102600102575 9113 SCF= 10 NormRD= 0.000001142157 Uele= -102.102600460836 9114 SCF= 11 NormRD= 0.000000208587 Uele= -102.102600664177 9115 SCF= 12 NormRD= 0.000000038947 Uele= -102.102600673343 9116 9117******************************************************* 9118 Total energy (Hartree) at MD =130 9119******************************************************* 9120 9121 Uele. -102.102600673343 9122 9123 Ukin. 238.731729818567 9124 UH0. -3932.289401601513 9125 UH1. 0.205043051151 9126 Una. -279.098872097144 9127 Unl. 29.755899067576 9128 Uxc0. -38.617116291152 9129 Uxc1. -38.617116291152 9130 Ucore. 3567.461758727238 9131 Uhub. 0.000000000000 9132 Ucs. 0.000000000000 9133 Uzs. 0.000000000000 9134 Uzo. 0.000000000000 9135 Uef. 0.000000000000 9136 UvdW 0.000000000000 9137 Utot. -452.468075616428 9138 9139 Note: 9140 9141 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9142 9143 Uene: band energy 9144 Ukin: kinetic energy 9145 UH0: electric part of screened Coulomb energy 9146 UH1: difference electron-electron Coulomb energy 9147 Una: neutral atom potential energy 9148 Unl: non-local potential energy 9149 Uxc0: exchange-correlation energy for alpha spin 9150 Uxc1: exchange-correlation energy for beta spin 9151 Ucore: core-core Coulomb energy 9152 Uhub: LDA+U energy 9153 Ucs: constraint energy for spin orientation 9154 Uzs: Zeeman term for spin magnetic moment 9155 Uzo: Zeeman term for orbital magnetic moment 9156 Uef: electric energy by electric field 9157 UvdW: semi-empirical vdW energy 9158 9159 (see also PRB 72, 045121(2005) for the energy contributions) 9160 9161 9162 9163 Chemical potential (Hartree) -0.234375000000 9164 9165*********************************************************** 9166*********************************************************** 9167 SCF history at MD=131 9168*********************************************************** 9169*********************************************************** 9170 9171 SCF= 1 NormRD= 1.000000000000 Uele= -102.102636134247 9172 SCF= 2 NormRD= 0.000031962172 Uele= -102.102644767837 9173 SCF= 3 NormRD= 0.000037558288 Uele= -102.102634600319 9174 SCF= 4 NormRD= 0.000022822309 Uele= -102.102650218958 9175 SCF= 5 NormRD= 0.000026160806 Uele= -102.102641341309 9176 SCF= 6 NormRD= 0.000005674319 Uele= -102.102642964218 9177 SCF= 7 NormRD= 0.000007439316 Uele= -102.102642828433 9178 SCF= 8 NormRD= 0.000001391372 Uele= -102.102643855412 9179 SCF= 9 NormRD= 0.000000694229 Uele= -102.102643756349 9180 SCF= 10 NormRD= 0.000000262122 Uele= -102.102643643816 9181 SCF= 11 NormRD= 0.000000108138 Uele= -102.102643646551 9182 9183******************************************************* 9184 Total energy (Hartree) at MD =131 9185******************************************************* 9186 9187 Uele. -102.102643646551 9188 9189 Ukin. 238.731997699796 9190 UH0. -3932.292180471842 9191 UH1. 0.205045411521 9192 Una. -279.099287265696 9193 Unl. 29.755913441946 9194 Uxc0. -38.617149241042 9195 Uxc1. -38.617149241042 9196 Ucore. 3567.464733771059 9197 Uhub. 0.000000000000 9198 Ucs. 0.000000000000 9199 Uzs. 0.000000000000 9200 Uzo. 0.000000000000 9201 Uef. 0.000000000000 9202 UvdW 0.000000000000 9203 Utot. -452.468075895299 9204 9205 Note: 9206 9207 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9208 9209 Uene: band energy 9210 Ukin: kinetic energy 9211 UH0: electric part of screened Coulomb energy 9212 UH1: difference electron-electron Coulomb energy 9213 Una: neutral atom potential energy 9214 Unl: non-local potential energy 9215 Uxc0: exchange-correlation energy for alpha spin 9216 Uxc1: exchange-correlation energy for beta spin 9217 Ucore: core-core Coulomb energy 9218 Uhub: LDA+U energy 9219 Ucs: constraint energy for spin orientation 9220 Uzs: Zeeman term for spin magnetic moment 9221 Uzo: Zeeman term for orbital magnetic moment 9222 Uef: electric energy by electric field 9223 UvdW: semi-empirical vdW energy 9224 9225 (see also PRB 72, 045121(2005) for the energy contributions) 9226 9227 9228 9229 Chemical potential (Hartree) -0.234375000000 9230 9231*********************************************************** 9232*********************************************************** 9233 SCF history at MD=132 9234*********************************************************** 9235*********************************************************** 9236 9237 SCF= 1 NormRD= 1.000000000000 Uele= -102.102641192610 9238 SCF= 2 NormRD= 0.000051187604 Uele= -102.102654778367 9239 SCF= 3 NormRD= 0.000074426795 Uele= -102.102630729332 9240 SCF= 4 NormRD= 0.000012776068 Uele= -102.102643759833 9241 SCF= 5 NormRD= 0.000015924906 Uele= -102.102643195937 9242 SCF= 6 NormRD= 0.000002342154 Uele= -102.102643609053 9243 SCF= 7 NormRD= 0.000002952803 Uele= -102.102643620557 9244 SCF= 8 NormRD= 0.000001418367 Uele= -102.102643190414 9245 SCF= 9 NormRD= 0.000000540497 Uele= -102.102643199458 9246 9247******************************************************* 9248 Total energy (Hartree) at MD =132 9249******************************************************* 9250 9251 Uele. -102.102643199458 9252 9253 Ukin. 238.732046754780 9254 UH0. -3932.293007664990 9255 UH1. 0.205046010695 9256 Una. -279.099375847976 9257 Unl. 29.755908470100 9258 Uxc0. -38.617158573925 9259 Uxc1. -38.617158573925 9260 Ucore. 3567.465623376567 9261 Uhub. 0.000000000000 9262 Ucs. 0.000000000000 9263 Uzs. 0.000000000000 9264 Uzo. 0.000000000000 9265 Uef. 0.000000000000 9266 UvdW 0.000000000000 9267 Utot. -452.468076048674 9268 9269 Note: 9270 9271 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9272 9273 Uene: band energy 9274 Ukin: kinetic energy 9275 UH0: electric part of screened Coulomb energy 9276 UH1: difference electron-electron Coulomb energy 9277 Una: neutral atom potential energy 9278 Unl: non-local potential energy 9279 Uxc0: exchange-correlation energy for alpha spin 9280 Uxc1: exchange-correlation energy for beta spin 9281 Ucore: core-core Coulomb energy 9282 Uhub: LDA+U energy 9283 Ucs: constraint energy for spin orientation 9284 Uzs: Zeeman term for spin magnetic moment 9285 Uzo: Zeeman term for orbital magnetic moment 9286 Uef: electric energy by electric field 9287 UvdW: semi-empirical vdW energy 9288 9289 (see also PRB 72, 045121(2005) for the energy contributions) 9290 9291 9292 9293 Chemical potential (Hartree) -0.234375000000 9294 9295*********************************************************** 9296*********************************************************** 9297 SCF history at MD=133 9298*********************************************************** 9299*********************************************************** 9300 9301 SCF= 1 NormRD= 1.000000000000 Uele= -102.102651795320 9302 SCF= 2 NormRD= 0.000011457189 Uele= -102.102653564241 9303 SCF= 3 NormRD= 0.000008985055 Uele= -102.102656292990 9304 SCF= 4 NormRD= 0.000022508508 Uele= -102.102655820854 9305 SCF= 5 NormRD= 0.000005053128 Uele= -102.102657347190 9306 SCF= 6 NormRD= 0.000001734102 Uele= -102.102657639578 9307 SCF= 7 NormRD= 0.000001353232 Uele= -102.102657485817 9308 SCF= 8 NormRD= 0.000000525021 Uele= -102.102657664504 9309 SCF= 9 NormRD= 0.000000382182 Uele= -102.102657646971 9310 SCF= 10 NormRD= 0.000000101727 Uele= -102.102657593425 9311 SCF= 11 NormRD= 0.000000050555 Uele= -102.102657610715 9312 SCF= 12 NormRD= 0.000000024571 Uele= -102.102657602403 9313 9314******************************************************* 9315 Total energy (Hartree) at MD =133 9316******************************************************* 9317 9318 Uele. -102.102657602403 9319 9320 Ukin. 238.732080142140 9321 UH0. -3932.293197422355 9322 UH1. 0.205046205498 9323 Una. -279.099419227185 9324 Unl. 29.755913986480 9325 Uxc0. -38.617160670384 9326 Uxc1. -38.617160670384 9327 Ucore. 3567.465821863895 9328 Uhub. 0.000000000000 9329 Ucs. 0.000000000000 9330 Uzs. 0.000000000000 9331 Uzo. 0.000000000000 9332 Uef. 0.000000000000 9333 UvdW 0.000000000000 9334 Utot. -452.468075792295 9335 9336 Note: 9337 9338 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9339 9340 Uene: band energy 9341 Ukin: kinetic energy 9342 UH0: electric part of screened Coulomb energy 9343 UH1: difference electron-electron Coulomb energy 9344 Una: neutral atom potential energy 9345 Unl: non-local potential energy 9346 Uxc0: exchange-correlation energy for alpha spin 9347 Uxc1: exchange-correlation energy for beta spin 9348 Ucore: core-core Coulomb energy 9349 Uhub: LDA+U energy 9350 Ucs: constraint energy for spin orientation 9351 Uzs: Zeeman term for spin magnetic moment 9352 Uzo: Zeeman term for orbital magnetic moment 9353 Uef: electric energy by electric field 9354 UvdW: semi-empirical vdW energy 9355 9356 (see also PRB 72, 045121(2005) for the energy contributions) 9357 9358 9359 9360 Chemical potential (Hartree) -0.234375000000 9361 9362*********************************************************** 9363*********************************************************** 9364 SCF history at MD=134 9365*********************************************************** 9366*********************************************************** 9367 9368 SCF= 1 NormRD= 1.000000000000 Uele= -102.102758587996 9369 SCF= 2 NormRD= 0.000607353887 Uele= -102.102925200893 9370 SCF= 3 NormRD= 0.000902611373 Uele= -102.102632019856 9371 SCF= 4 NormRD= 0.000092911530 Uele= -102.102799814728 9372 SCF= 5 NormRD= 0.000044275230 Uele= -102.102792209589 9373 SCF= 6 NormRD= 0.000022800792 Uele= -102.102792869986 9374 SCF= 7 NormRD= 0.000009300281 Uele= -102.102793060471 9375 SCF= 8 NormRD= 0.000013444765 Uele= -102.102792150167 9376 SCF= 9 NormRD= 0.000001139478 Uele= -102.102791260830 9377 SCF= 10 NormRD= 0.000002413249 Uele= -102.102791390689 9378 SCF= 11 NormRD= 0.000000636301 Uele= -102.102791520508 9379 SCF= 12 NormRD= 0.000000128783 Uele= -102.102791529999 9380 9381******************************************************* 9382 Total energy (Hartree) at MD =134 9383******************************************************* 9384 9385 Uele. -102.102791529999 9386 9387 Ukin. 238.732551775229 9388 UH0. -3932.298085426351 9389 UH1. 0.205050201726 9390 Una. -279.100129609996 9391 Unl. 29.755943459999 9392 Uxc0. -38.617214901833 9393 Uxc1. -38.617214901833 9394 Ucore. 3567.471023942765 9395 Uhub. 0.000000000000 9396 Ucs. 0.000000000000 9397 Uzs. 0.000000000000 9398 Uzo. 0.000000000000 9399 Uef. 0.000000000000 9400 UvdW 0.000000000000 9401 Utot. -452.468075460294 9402 9403 Note: 9404 9405 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9406 9407 Uene: band energy 9408 Ukin: kinetic energy 9409 UH0: electric part of screened Coulomb energy 9410 UH1: difference electron-electron Coulomb energy 9411 Una: neutral atom potential energy 9412 Unl: non-local potential energy 9413 Uxc0: exchange-correlation energy for alpha spin 9414 Uxc1: exchange-correlation energy for beta spin 9415 Ucore: core-core Coulomb energy 9416 Uhub: LDA+U energy 9417 Ucs: constraint energy for spin orientation 9418 Uzs: Zeeman term for spin magnetic moment 9419 Uzo: Zeeman term for orbital magnetic moment 9420 Uef: electric energy by electric field 9421 UvdW: semi-empirical vdW energy 9422 9423 (see also PRB 72, 045121(2005) for the energy contributions) 9424 9425 9426 9427 Chemical potential (Hartree) -0.234375000000 9428 9429*********************************************************** 9430*********************************************************** 9431 SCF history at MD=135 9432*********************************************************** 9433*********************************************************** 9434 9435 SCF= 1 NormRD= 1.000000000000 Uele= -102.102625651314 9436 SCF= 2 NormRD= 0.000024048240 Uele= -102.102633224302 9437 SCF= 3 NormRD= 0.000022605601 Uele= -102.102629324172 9438 SCF= 4 NormRD= 0.000031176753 Uele= -102.102645453878 9439 SCF= 5 NormRD= 0.000023596780 Uele= -102.102633983971 9440 SCF= 6 NormRD= 0.000002775925 Uele= -102.102635243859 9441 SCF= 7 NormRD= 0.000007175619 Uele= -102.102635813815 9442 SCF= 8 NormRD= 0.000001734068 Uele= -102.102636523393 9443 SCF= 9 NormRD= 0.000000638775 Uele= -102.102636375334 9444 SCF= 10 NormRD= 0.000000465193 Uele= -102.102636217466 9445 SCF= 11 NormRD= 0.000000193155 Uele= -102.102636221911 9446 9447******************************************************* 9448 Total energy (Hartree) at MD =135 9449******************************************************* 9450 9451 Uele. -102.102636221911 9452 9453 Ukin. 238.731942497846 9454 UH0. -3932.291606809440 9455 UH1. 0.205044906161 9456 Una. -279.099200209404 9457 Unl. 29.755911557298 9458 Uxc0. -38.617142160470 9459 Uxc1. -38.617142160470 9460 Ucore. 3567.464116537200 9461 Uhub. 0.000000000000 9462 Ucs. 0.000000000000 9463 Uzs. 0.000000000000 9464 Uzo. 0.000000000000 9465 Uef. 0.000000000000 9466 UvdW 0.000000000000 9467 Utot. -452.468075841280 9468 9469 Note: 9470 9471 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9472 9473 Uene: band energy 9474 Ukin: kinetic energy 9475 UH0: electric part of screened Coulomb energy 9476 UH1: difference electron-electron Coulomb energy 9477 Una: neutral atom potential energy 9478 Unl: non-local potential energy 9479 Uxc0: exchange-correlation energy for alpha spin 9480 Uxc1: exchange-correlation energy for beta spin 9481 Ucore: core-core Coulomb energy 9482 Uhub: LDA+U energy 9483 Ucs: constraint energy for spin orientation 9484 Uzs: Zeeman term for spin magnetic moment 9485 Uzo: Zeeman term for orbital magnetic moment 9486 Uef: electric energy by electric field 9487 UvdW: semi-empirical vdW energy 9488 9489 (see also PRB 72, 045121(2005) for the energy contributions) 9490 9491 9492 9493 Chemical potential (Hartree) -0.234375000000 9494 9495*********************************************************** 9496*********************************************************** 9497 SCF history at MD=136 9498*********************************************************** 9499*********************************************************** 9500 9501 SCF= 1 NormRD= 1.000000000000 Uele= -102.102591403413 9502 SCF= 2 NormRD= 0.000018756141 Uele= -102.102588392793 9503 SCF= 3 NormRD= 0.000014463878 Uele= -102.102590866229 9504 SCF= 4 NormRD= 0.000031393517 Uele= -102.102580441835 9505 SCF= 5 NormRD= 0.000016356086 Uele= -102.102590001915 9506 SCF= 6 NormRD= 0.000003915563 Uele= -102.102588837567 9507 SCF= 7 NormRD= 0.000006156483 Uele= -102.102588678293 9508 SCF= 8 NormRD= 0.000002446192 Uele= -102.102588097646 9509 SCF= 9 NormRD= 0.000000406153 Uele= -102.102588038160 9510 SCF= 10 NormRD= 0.000000650975 Uele= -102.102588232868 9511 SCF= 11 NormRD= 0.000000145679 Uele= -102.102588215200 9512 SCF= 12 NormRD= 0.000000041781 Uele= -102.102588215973 9513 9514******************************************************* 9515 Total energy (Hartree) at MD =136 9516******************************************************* 9517 9518 Uele. -102.102588215973 9519 9520 Ukin. 238.731938109145 9521 UH0. -3932.291985907748 9522 UH1. 0.205045213672 9523 Una. -279.099225675407 9524 Unl. 29.755896347311 9525 Uxc0. -38.617148787310 9526 Uxc1. -38.617148787310 9527 Ucore. 3567.464553180366 9528 Uhub. 0.000000000000 9529 Ucs. 0.000000000000 9530 Uzs. 0.000000000000 9531 Uzo. 0.000000000000 9532 Uef. 0.000000000000 9533 UvdW 0.000000000000 9534 Utot. -452.468076307283 9535 9536 Note: 9537 9538 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9539 9540 Uene: band energy 9541 Ukin: kinetic energy 9542 UH0: electric part of screened Coulomb energy 9543 UH1: difference electron-electron Coulomb energy 9544 Una: neutral atom potential energy 9545 Unl: non-local potential energy 9546 Uxc0: exchange-correlation energy for alpha spin 9547 Uxc1: exchange-correlation energy for beta spin 9548 Ucore: core-core Coulomb energy 9549 Uhub: LDA+U energy 9550 Ucs: constraint energy for spin orientation 9551 Uzs: Zeeman term for spin magnetic moment 9552 Uzo: Zeeman term for orbital magnetic moment 9553 Uef: electric energy by electric field 9554 UvdW: semi-empirical vdW energy 9555 9556 (see also PRB 72, 045121(2005) for the energy contributions) 9557 9558 9559 9560 Chemical potential (Hartree) -0.234375000000 9561 9562*********************************************************** 9563*********************************************************** 9564 SCF history at MD=137 9565*********************************************************** 9566*********************************************************** 9567 9568 SCF= 1 NormRD= 1.000000000000 Uele= -102.102678967638 9569 SCF= 2 NormRD= 0.000030587845 Uele= -102.102683906933 9570 SCF= 3 NormRD= 0.000021787303 Uele= -102.102683754336 9571 SCF= 4 NormRD= 0.000062296775 Uele= -102.102698656999 9572 SCF= 5 NormRD= 0.000020894836 Uele= -102.102686420223 9573 SCF= 6 NormRD= 0.000006458973 Uele= -102.102689382225 9574 SCF= 7 NormRD= 0.000009843871 Uele= -102.102686796299 9575 SCF= 8 NormRD= 0.000002199779 Uele= -102.102689400057 9576 SCF= 9 NormRD= 0.000000677205 Uele= -102.102689090740 9577 SCF= 10 NormRD= 0.000000713789 Uele= -102.102688932962 9578 SCF= 11 NormRD= 0.000000074107 Uele= -102.102688961287 9579 SCF= 12 NormRD= 0.000000066325 Uele= -102.102688983431 9580 SCF= 13 NormRD= 0.000000020553 Uele= -102.102689000436 9581 SCF= 14 NormRD= 0.000000007839 Uele= -102.102688998875 9582 9583******************************************************* 9584 Total energy (Hartree) at MD =137 9585******************************************************* 9586 9587 Uele. -102.102688998875 9588 9589 Ukin. 238.732087774771 9590 UH0. -3932.293134576051 9591 UH1. 0.205046111447 9592 Una. -279.099415659587 9593 Unl. 29.755919705247 9594 Uxc0. -38.617158500026 9595 Uxc1. -38.617158500026 9596 Ucore. 3567.465738040579 9597 Uhub. 0.000000000000 9598 Ucs. 0.000000000000 9599 Uzs. 0.000000000000 9600 Uzo. 0.000000000000 9601 Uef. 0.000000000000 9602 UvdW 0.000000000000 9603 Utot. -452.468075603646 9604 9605 Note: 9606 9607 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9608 9609 Uene: band energy 9610 Ukin: kinetic energy 9611 UH0: electric part of screened Coulomb energy 9612 UH1: difference electron-electron Coulomb energy 9613 Una: neutral atom potential energy 9614 Unl: non-local potential energy 9615 Uxc0: exchange-correlation energy for alpha spin 9616 Uxc1: exchange-correlation energy for beta spin 9617 Ucore: core-core Coulomb energy 9618 Uhub: LDA+U energy 9619 Ucs: constraint energy for spin orientation 9620 Uzs: Zeeman term for spin magnetic moment 9621 Uzo: Zeeman term for orbital magnetic moment 9622 Uef: electric energy by electric field 9623 UvdW: semi-empirical vdW energy 9624 9625 (see also PRB 72, 045121(2005) for the energy contributions) 9626 9627 9628 9629 Chemical potential (Hartree) -0.234375000000 9630 9631*********************************************************** 9632*********************************************************** 9633 SCF history at MD=138 9634*********************************************************** 9635*********************************************************** 9636 9637 SCF= 1 NormRD= 1.000000000000 Uele= -102.102798331942 9638 SCF= 2 NormRD= 0.000037789618 Uele= -102.102805566355 9639 SCF= 3 NormRD= 0.000025069256 Uele= -102.102809774914 9640 SCF= 4 NormRD= 0.000093569482 Uele= -102.102815418845 9641 SCF= 5 NormRD= 0.000007702420 Uele= -102.102814434879 9642 SCF= 6 NormRD= 0.000013447487 Uele= -102.102815103159 9643 SCF= 7 NormRD= 0.000008156513 Uele= -102.102814914096 9644 SCF= 8 NormRD= 0.000001095089 Uele= -102.102815414471 9645 SCF= 9 NormRD= 0.000001278947 Uele= -102.102815301180 9646 SCF= 10 NormRD= 0.000000369179 Uele= -102.102815043836 9647 SCF= 11 NormRD= 0.000000102775 Uele= -102.102815153102 9648 SCF= 12 NormRD= 0.000000093710 Uele= -102.102815153154 9649 9650******************************************************* 9651 Total energy (Hartree) at MD =138 9652******************************************************* 9653 9654 Uele. -102.102815153154 9655 9656 Ukin. 238.732407020368 9657 UH0. -3932.296504533650 9658 UH1. 0.205048763734 9659 Una. -279.099887942685 9660 Unl. 29.755938018244 9661 Uxc0. -38.617194360945 9662 Uxc1. -38.617194360945 9663 Ucore. 3567.469312094639 9664 Uhub. 0.000000000000 9665 Ucs. 0.000000000000 9666 Uzs. 0.000000000000 9667 Uzo. 0.000000000000 9668 Uef. 0.000000000000 9669 UvdW 0.000000000000 9670 Utot. -452.468075301241 9671 9672 Note: 9673 9674 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9675 9676 Uene: band energy 9677 Ukin: kinetic energy 9678 UH0: electric part of screened Coulomb energy 9679 UH1: difference electron-electron Coulomb energy 9680 Una: neutral atom potential energy 9681 Unl: non-local potential energy 9682 Uxc0: exchange-correlation energy for alpha spin 9683 Uxc1: exchange-correlation energy for beta spin 9684 Ucore: core-core Coulomb energy 9685 Uhub: LDA+U energy 9686 Ucs: constraint energy for spin orientation 9687 Uzs: Zeeman term for spin magnetic moment 9688 Uzo: Zeeman term for orbital magnetic moment 9689 Uef: electric energy by electric field 9690 UvdW: semi-empirical vdW energy 9691 9692 (see also PRB 72, 045121(2005) for the energy contributions) 9693 9694 9695 9696 Chemical potential (Hartree) -0.234375000000 9697 9698*********************************************************** 9699*********************************************************** 9700 SCF history at MD=139 9701*********************************************************** 9702*********************************************************** 9703 9704 SCF= 1 NormRD= 1.000000000000 Uele= -102.102864302022 9705 SCF= 2 NormRD= 0.000047678829 Uele= -102.102870493493 9706 SCF= 3 NormRD= 0.000041732252 Uele= -102.102875234972 9707 SCF= 4 NormRD= 0.000064350160 Uele= -102.102882986935 9708 SCF= 5 NormRD= 0.000027468458 Uele= -102.102876313472 9709 SCF= 6 NormRD= 0.000005902754 Uele= -102.102879185194 9710 SCF= 7 NormRD= 0.000006726948 Uele= -102.102879180776 9711 9712******************************************************* 9713 Total energy (Hartree) at MD =139 9714******************************************************* 9715 9716 Uele. -102.102879180776 9717 9718 Ukin. 238.732533557332 9719 UH0. -3932.297817900423 9720 UH1. 0.205049921663 9721 Una. -279.100076064765 9722 Unl. 29.755950945626 9723 Uxc0. -38.617207976400 9724 Uxc1. -38.617207976400 9725 Ucore. 3567.470699780789 9726 Uhub. 0.000000000000 9727 Ucs. 0.000000000000 9728 Uzs. 0.000000000000 9729 Uzo. 0.000000000000 9730 Uef. 0.000000000000 9731 UvdW 0.000000000000 9732 Utot. -452.468075712579 9733 9734 Note: 9735 9736 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9737 9738 Uene: band energy 9739 Ukin: kinetic energy 9740 UH0: electric part of screened Coulomb energy 9741 UH1: difference electron-electron Coulomb energy 9742 Una: neutral atom potential energy 9743 Unl: non-local potential energy 9744 Uxc0: exchange-correlation energy for alpha spin 9745 Uxc1: exchange-correlation energy for beta spin 9746 Ucore: core-core Coulomb energy 9747 Uhub: LDA+U energy 9748 Ucs: constraint energy for spin orientation 9749 Uzs: Zeeman term for spin magnetic moment 9750 Uzo: Zeeman term for orbital magnetic moment 9751 Uef: electric energy by electric field 9752 UvdW: semi-empirical vdW energy 9753 9754 (see also PRB 72, 045121(2005) for the energy contributions) 9755 9756 9757 9758 Chemical potential (Hartree) -0.234375000000 9759 9760*********************************************************** 9761*********************************************************** 9762 SCF history at MD=140 9763*********************************************************** 9764*********************************************************** 9765 9766 SCF= 1 NormRD= 1.000000000000 Uele= -102.103688955917 9767 SCF= 2 NormRD= 0.003598003153 Uele= -102.103539348911 9768 SCF= 3 NormRD= 0.002597688936 Uele= -102.102767350094 9769 SCF= 4 NormRD= 0.004735212610 Uele= -102.103776094210 9770 SCF= 5 NormRD= 0.003274288268 Uele= -102.102291940632 9771 SCF= 6 NormRD= 0.000214862973 Uele= -102.102669180084 9772 SCF= 7 NormRD= 0.000269718490 Uele= -102.102686528741 9773 SCF= 8 NormRD= 0.000083703858 Uele= -102.102677251381 9774 SCF= 9 NormRD= 0.000099201741 Uele= -102.102671799410 9775 SCF= 10 NormRD= 0.000020679467 Uele= -102.102668073454 9776 SCF= 11 NormRD= 0.000010254637 Uele= -102.102668729570 9777 SCF= 12 NormRD= 0.000006859012 Uele= -102.102670119081 9778 SCF= 13 NormRD= 0.000001653545 Uele= -102.102672430321 9779 SCF= 14 NormRD= 0.000000931504 Uele= -102.102671873294 9780 SCF= 15 NormRD= 0.000000532996 Uele= -102.102671381660 9781 SCF= 16 NormRD= 0.000000141740 Uele= -102.102671302829 9782 SCF= 17 NormRD= 0.000000034184 Uele= -102.102671373640 9783 SCF= 18 NormRD= 0.000000033622 Uele= -102.102671377285 9784 9785******************************************************* 9786 Total energy (Hartree) at MD =140 9787******************************************************* 9788 9789 Uele. -102.102671377285 9790 9791 Ukin. 238.732380331031 9792 UH0. -3932.297081828029 9793 UH1. 0.205049094949 9794 Una. -279.099905244392 9795 Unl. 29.755919710107 9796 Uxc0. -38.617203792717 9797 Uxc1. -38.617203792717 9798 Ucore. 3567.469968756661 9799 Uhub. 0.000000000000 9800 Ucs. 0.000000000000 9801 Uzs. 0.000000000000 9802 Uzo. 0.000000000000 9803 Uef. 0.000000000000 9804 UvdW 0.000000000000 9805 Utot. -452.468076765107 9806 9807 Note: 9808 9809 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9810 9811 Uene: band energy 9812 Ukin: kinetic energy 9813 UH0: electric part of screened Coulomb energy 9814 UH1: difference electron-electron Coulomb energy 9815 Una: neutral atom potential energy 9816 Unl: non-local potential energy 9817 Uxc0: exchange-correlation energy for alpha spin 9818 Uxc1: exchange-correlation energy for beta spin 9819 Ucore: core-core Coulomb energy 9820 Uhub: LDA+U energy 9821 Ucs: constraint energy for spin orientation 9822 Uzs: Zeeman term for spin magnetic moment 9823 Uzo: Zeeman term for orbital magnetic moment 9824 Uef: electric energy by electric field 9825 UvdW: semi-empirical vdW energy 9826 9827 (see also PRB 72, 045121(2005) for the energy contributions) 9828 9829 9830 9831 Chemical potential (Hartree) -0.234375000000 9832 9833*********************************************************** 9834*********************************************************** 9835 SCF history at MD=141 9836*********************************************************** 9837*********************************************************** 9838 9839 SCF= 1 NormRD= 1.000000000000 Uele= -102.102735097595 9840 SCF= 2 NormRD= 0.000053544611 Uele= -102.102757923301 9841 SCF= 3 NormRD= 0.000046786745 Uele= -102.102753643394 9842 SCF= 4 NormRD= 0.000081399359 Uele= -102.102794769000 9843 SCF= 5 NormRD= 0.000042348360 Uele= -102.102762718084 9844 SCF= 6 NormRD= 0.000007818824 Uele= -102.102766043668 9845 SCF= 7 NormRD= 0.000017851934 Uele= -102.102768079132 9846 SCF= 8 NormRD= 0.000001995320 Uele= -102.102769883526 9847 SCF= 9 NormRD= 0.000001782125 Uele= -102.102769524266 9848 SCF= 10 NormRD= 0.000001198054 Uele= -102.102769120549 9849 SCF= 11 NormRD= 0.000000422711 Uele= -102.102769047470 9850 SCF= 12 NormRD= 0.000000106272 Uele= -102.102769077675 9851 SCF= 13 NormRD= 0.000000074481 Uele= -102.102769138569 9852 SCF= 14 NormRD= 0.000000015871 Uele= -102.102769151882 9853 SCF= 15 NormRD= 0.000000021927 Uele= -102.102769148870 9854 9855******************************************************* 9856 Total energy (Hartree) at MD =141 9857******************************************************* 9858 9859 Uele. -102.102769148870 9860 9861 Ukin. 238.732184418345 9862 UH0. -3932.294196046089 9863 UH1. 0.205046812602 9864 Una. -279.099543374418 9865 Unl. 29.755927259937 9866 Uxc0. -38.617166971999 9867 Uxc1. -38.617166971999 9868 Ucore. 3567.466839626323 9869 Uhub. 0.000000000000 9870 Ucs. 0.000000000000 9871 Uzs. 0.000000000000 9872 Uzo. 0.000000000000 9873 Uef. 0.000000000000 9874 UvdW 0.000000000000 9875 Utot. -452.468075247297 9876 9877 Note: 9878 9879 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9880 9881 Uene: band energy 9882 Ukin: kinetic energy 9883 UH0: electric part of screened Coulomb energy 9884 UH1: difference electron-electron Coulomb energy 9885 Una: neutral atom potential energy 9886 Unl: non-local potential energy 9887 Uxc0: exchange-correlation energy for alpha spin 9888 Uxc1: exchange-correlation energy for beta spin 9889 Ucore: core-core Coulomb energy 9890 Uhub: LDA+U energy 9891 Ucs: constraint energy for spin orientation 9892 Uzs: Zeeman term for spin magnetic moment 9893 Uzo: Zeeman term for orbital magnetic moment 9894 Uef: electric energy by electric field 9895 UvdW: semi-empirical vdW energy 9896 9897 (see also PRB 72, 045121(2005) for the energy contributions) 9898 9899 9900 9901 Chemical potential (Hartree) -0.234375000000 9902 9903*********************************************************** 9904*********************************************************** 9905 SCF history at MD=142 9906*********************************************************** 9907*********************************************************** 9908 9909 SCF= 1 NormRD= 1.000000000000 Uele= -102.102751684340 9910 SCF= 2 NormRD= 0.000046092180 Uele= -102.102762592543 9911 SCF= 3 NormRD= 0.000038554922 Uele= -102.102757779048 9912 SCF= 4 NormRD= 0.000072741330 Uele= -102.102784127693 9913 SCF= 5 NormRD= 0.000034225200 Uele= -102.102761011915 9914 SCF= 6 NormRD= 0.000008374567 Uele= -102.102765413215 9915 SCF= 7 NormRD= 0.000018512943 Uele= -102.102763689593 9916 SCF= 8 NormRD= 0.000001874170 Uele= -102.102766840183 9917 SCF= 9 NormRD= 0.000001049609 Uele= -102.102766570144 9918 SCF= 10 NormRD= 0.000001064916 Uele= -102.102766320112 9919 SCF= 11 NormRD= 0.000000375755 Uele= -102.102766281312 9920 SCF= 12 NormRD= 0.000000068668 Uele= -102.102766277178 9921 9922******************************************************* 9923 Total energy (Hartree) at MD =142 9924******************************************************* 9925 9926 Uele. -102.102766277178 9927 9928 Ukin. 238.732083803544 9929 UH0. -3932.293126223605 9930 UH1. 0.205045883182 9931 Una. -279.099381214043 9932 Unl. 29.755923218591 9933 Uxc0. -38.617153601488 9934 Uxc1. -38.617153601488 9935 Ucore. 3567.465686315044 9936 Uhub. 0.000000000000 9937 Ucs. 0.000000000000 9938 Uzs. 0.000000000000 9939 Uzo. 0.000000000000 9940 Uef. 0.000000000000 9941 UvdW 0.000000000000 9942 Utot. -452.468075420262 9943 9944 Note: 9945 9946 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9947 9948 Uene: band energy 9949 Ukin: kinetic energy 9950 UH0: electric part of screened Coulomb energy 9951 UH1: difference electron-electron Coulomb energy 9952 Una: neutral atom potential energy 9953 Unl: non-local potential energy 9954 Uxc0: exchange-correlation energy for alpha spin 9955 Uxc1: exchange-correlation energy for beta spin 9956 Ucore: core-core Coulomb energy 9957 Uhub: LDA+U energy 9958 Ucs: constraint energy for spin orientation 9959 Uzs: Zeeman term for spin magnetic moment 9960 Uzo: Zeeman term for orbital magnetic moment 9961 Uef: electric energy by electric field 9962 UvdW: semi-empirical vdW energy 9963 9964 (see also PRB 72, 045121(2005) for the energy contributions) 9965 9966 9967 9968 Chemical potential (Hartree) -0.234375000000 9969 9970*********************************************************** 9971*********************************************************** 9972 SCF history at MD=143 9973*********************************************************** 9974*********************************************************** 9975 9976 SCF= 1 NormRD= 1.000000000000 Uele= -102.102781006787 9977 SCF= 2 NormRD= 0.000405850981 Uele= -102.102684408079 9978 SCF= 3 NormRD= 0.000604256158 Uele= -102.102887671313 9979 SCF= 4 NormRD= 0.000057069902 Uele= -102.102793510162 9980 SCF= 5 NormRD= 0.000037636580 Uele= -102.102794386104 9981 SCF= 6 NormRD= 0.000012245173 Uele= -102.102786147472 9982 SCF= 7 NormRD= 0.000009963581 Uele= -102.102787565929 9983 SCF= 8 NormRD= 0.000007039941 Uele= -102.102791025368 9984 SCF= 9 NormRD= 0.000000972014 Uele= -102.102791467250 9985 SCF= 10 NormRD= 0.000000793005 Uele= -102.102790810960 9986 SCF= 11 NormRD= 0.000000397892 Uele= -102.102790745407 9987 SCF= 12 NormRD= 0.000000079107 Uele= -102.102790749946 9988 9989******************************************************* 9990 Total energy (Hartree) at MD =143 9991******************************************************* 9992 9993 Uele. -102.102790749946 9994 9995 Ukin. 238.732162998019 9996 UH0. -3932.293927957778 9997 UH1. 0.205046552906 9998 Una. -279.099499809101 9999 Unl. 29.755927610387 10000 Uxc0. -38.617162658580 10001 Uxc1. -38.617162658580 10002 Ucore. 3567.466540603176 10003 Uhub. 0.000000000000 10004 Ucs. 0.000000000000 10005 Uzs. 0.000000000000 10006 Uzo. 0.000000000000 10007 Uef. 0.000000000000 10008 UvdW 0.000000000000 10009 Utot. -452.468075319551 10010 10011 Note: 10012 10013 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10014 10015 Uene: band energy 10016 Ukin: kinetic energy 10017 UH0: electric part of screened Coulomb energy 10018 UH1: difference electron-electron Coulomb energy 10019 Una: neutral atom potential energy 10020 Unl: non-local potential energy 10021 Uxc0: exchange-correlation energy for alpha spin 10022 Uxc1: exchange-correlation energy for beta spin 10023 Ucore: core-core Coulomb energy 10024 Uhub: LDA+U energy 10025 Ucs: constraint energy for spin orientation 10026 Uzs: Zeeman term for spin magnetic moment 10027 Uzo: Zeeman term for orbital magnetic moment 10028 Uef: electric energy by electric field 10029 UvdW: semi-empirical vdW energy 10030 10031 (see also PRB 72, 045121(2005) for the energy contributions) 10032 10033 10034 10035 Chemical potential (Hartree) -0.234375000000 10036 10037*********************************************************** 10038*********************************************************** 10039 SCF history at MD=144 10040*********************************************************** 10041*********************************************************** 10042 10043 SCF= 1 NormRD= 1.000000000000 Uele= -102.102576979949 10044 SCF= 2 NormRD= 0.000045522585 Uele= -102.102579015600 10045 SCF= 3 NormRD= 0.000049507772 Uele= -102.102592064995 10046 SCF= 4 NormRD= 0.000033216603 Uele= -102.102591316959 10047 SCF= 5 NormRD= 0.000031588292 Uele= -102.102590205417 10048 SCF= 6 NormRD= 0.000005277390 Uele= -102.102591743698 10049 SCF= 7 NormRD= 0.000013483038 Uele= -102.102591264874 10050 SCF= 8 NormRD= 0.000002997164 Uele= -102.102592212290 10051 SCF= 9 NormRD= 0.000000870382 Uele= -102.102592383481 10052 SCF= 10 NormRD= 0.000001120510 Uele= -102.102592114704 10053 SCF= 11 NormRD= 0.000000200695 Uele= -102.102592148071 10054 SCF= 12 NormRD= 0.000000058153 Uele= -102.102592129135 10055 SCF= 13 NormRD= 0.000000053663 Uele= -102.102592149291 10056 SCF= 14 NormRD= 0.000000014252 Uele= -102.102592144593 10057 10058******************************************************* 10059 Total energy (Hartree) at MD =144 10060******************************************************* 10061 10062 Uele. -102.102592144593 10063 10064 Ukin. 238.731813663736 10065 UH0. -3932.290686477872 10066 UH1. 0.205043856228 10067 Una. -279.099009739746 10068 Unl. 29.755896427574 10069 Uxc0. -38.617129611847 10070 Uxc1. -38.617129611847 10071 Ucore. 3567.463125309389 10072 Uhub. 0.000000000000 10073 Ucs. 0.000000000000 10074 Uzs. 0.000000000000 10075 Uzo. 0.000000000000 10076 Uef. 0.000000000000 10077 UvdW 0.000000000000 10078 Utot. -452.468076184384 10079 10080 Note: 10081 10082 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10083 10084 Uene: band energy 10085 Ukin: kinetic energy 10086 UH0: electric part of screened Coulomb energy 10087 UH1: difference electron-electron Coulomb energy 10088 Una: neutral atom potential energy 10089 Unl: non-local potential energy 10090 Uxc0: exchange-correlation energy for alpha spin 10091 Uxc1: exchange-correlation energy for beta spin 10092 Ucore: core-core Coulomb energy 10093 Uhub: LDA+U energy 10094 Ucs: constraint energy for spin orientation 10095 Uzs: Zeeman term for spin magnetic moment 10096 Uzo: Zeeman term for orbital magnetic moment 10097 Uef: electric energy by electric field 10098 UvdW: semi-empirical vdW energy 10099 10100 (see also PRB 72, 045121(2005) for the energy contributions) 10101 10102 10103 10104 Chemical potential (Hartree) -0.234375000000 10105 10106*********************************************************** 10107*********************************************************** 10108 SCF history at MD=145 10109*********************************************************** 10110*********************************************************** 10111 10112 SCF= 1 NormRD= 1.000000000000 Uele= -102.102803329981 10113 SCF= 2 NormRD= 0.000191809775 Uele= -102.102762933045 10114 SCF= 3 NormRD= 0.000279541685 Uele= -102.102857132614 10115 SCF= 4 NormRD= 0.000031626706 Uele= -102.102815349808 10116 SCF= 5 NormRD= 0.000067413093 Uele= -102.102813554515 10117 SCF= 6 NormRD= 0.000010721845 Uele= -102.102810953205 10118 SCF= 7 NormRD= 0.000021936464 Uele= -102.102813559009 10119 SCF= 8 NormRD= 0.000004458577 Uele= -102.102814167596 10120 SCF= 9 NormRD= 0.000001096381 Uele= -102.102814540198 10121 SCF= 10 NormRD= 0.000001744887 Uele= -102.102814143954 10122 SCF= 11 NormRD= 0.000000304537 Uele= -102.102813946808 10123 SCF= 12 NormRD= 0.000000066628 Uele= -102.102813971680 10124 SCF= 13 NormRD= 0.000000073374 Uele= -102.102814021900 10125 SCF= 14 NormRD= 0.000000012517 Uele= -102.102814028715 10126 10127******************************************************* 10128 Total energy (Hartree) at MD =145 10129******************************************************* 10130 10131 Uele. -102.102814028715 10132 10133 Ukin. 238.732051454915 10134 UH0. -3932.292732109151 10135 UH1. 0.205045448801 10136 Una. -279.099306470088 10137 Unl. 29.755925194517 10138 Uxc0. -38.617145744229 10139 Uxc1. -38.617145744229 10140 Ucore. 3567.465232569117 10141 Uhub. 0.000000000000 10142 Ucs. 0.000000000000 10143 Uzs. 0.000000000000 10144 Uzo. 0.000000000000 10145 Uef. 0.000000000000 10146 UvdW 0.000000000000 10147 Utot. -452.468075400346 10148 10149 Note: 10150 10151 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10152 10153 Uene: band energy 10154 Ukin: kinetic energy 10155 UH0: electric part of screened Coulomb energy 10156 UH1: difference electron-electron Coulomb energy 10157 Una: neutral atom potential energy 10158 Unl: non-local potential energy 10159 Uxc0: exchange-correlation energy for alpha spin 10160 Uxc1: exchange-correlation energy for beta spin 10161 Ucore: core-core Coulomb energy 10162 Uhub: LDA+U energy 10163 Ucs: constraint energy for spin orientation 10164 Uzs: Zeeman term for spin magnetic moment 10165 Uzo: Zeeman term for orbital magnetic moment 10166 Uef: electric energy by electric field 10167 UvdW: semi-empirical vdW energy 10168 10169 (see also PRB 72, 045121(2005) for the energy contributions) 10170 10171 10172 10173 Chemical potential (Hartree) -0.234375000000 10174 10175*********************************************************** 10176*********************************************************** 10177 SCF history at MD=146 10178*********************************************************** 10179*********************************************************** 10180 10181 SCF= 1 NormRD= 1.000000000000 Uele= -102.102827727893 10182 SCF= 2 NormRD= 0.000060021768 Uele= -102.102843373821 10183 SCF= 3 NormRD= 0.000053098742 Uele= -102.102847085787 10184 SCF= 4 NormRD= 0.000080929288 Uele= -102.102869128835 10185 SCF= 5 NormRD= 0.000032948961 Uele= -102.102848400582 10186 SCF= 6 NormRD= 0.000017117323 Uele= -102.102858585970 10187 SCF= 7 NormRD= 0.000018043986 Uele= -102.102852856088 10188 SCF= 8 NormRD= 0.000002946424 Uele= -102.102857286892 10189 SCF= 9 NormRD= 0.000001023064 Uele= -102.102857166523 10190 SCF= 10 NormRD= 0.000001214580 Uele= -102.102856842807 10191 SCF= 11 NormRD= 0.000000524303 Uele= -102.102856811918 10192 SCF= 12 NormRD= 0.000000069487 Uele= -102.102856819219 10193 10194******************************************************* 10195 Total energy (Hartree) at MD =146 10196******************************************************* 10197 10198 Uele. -102.102856819219 10199 10200 Ukin. 238.732380646048 10201 UH0. -3932.296194564653 10202 UH1. 0.205048459466 10203 Una. -279.099831643829 10204 Unl. 29.755940089116 10205 Uxc0. -38.617188374584 10206 Uxc1. -38.617188374584 10207 Ucore. 3567.468958670950 10208 Uhub. 0.000000000000 10209 Ucs. 0.000000000000 10210 Uzs. 0.000000000000 10211 Uzo. 0.000000000000 10212 Uef. 0.000000000000 10213 UvdW 0.000000000000 10214 Utot. -452.468075092069 10215 10216 Note: 10217 10218 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10219 10220 Uene: band energy 10221 Ukin: kinetic energy 10222 UH0: electric part of screened Coulomb energy 10223 UH1: difference electron-electron Coulomb energy 10224 Una: neutral atom potential energy 10225 Unl: non-local potential energy 10226 Uxc0: exchange-correlation energy for alpha spin 10227 Uxc1: exchange-correlation energy for beta spin 10228 Ucore: core-core Coulomb energy 10229 Uhub: LDA+U energy 10230 Ucs: constraint energy for spin orientation 10231 Uzs: Zeeman term for spin magnetic moment 10232 Uzo: Zeeman term for orbital magnetic moment 10233 Uef: electric energy by electric field 10234 UvdW: semi-empirical vdW energy 10235 10236 (see also PRB 72, 045121(2005) for the energy contributions) 10237 10238 10239 10240 Chemical potential (Hartree) -0.234375000000 10241 10242*********************************************************** 10243*********************************************************** 10244 SCF history at MD=147 10245*********************************************************** 10246*********************************************************** 10247 10248 SCF= 1 NormRD= 1.000000000000 Uele= -102.102851080575 10249 SCF= 2 NormRD= 0.000045269934 Uele= -102.102846236961 10250 SCF= 3 NormRD= 0.000033696680 Uele= -102.102852303815 10251 SCF= 4 NormRD= 0.000092526903 Uele= -102.102830496531 10252 SCF= 5 NormRD= 0.000026276108 Uele= -102.102851220283 10253 SCF= 6 NormRD= 0.000010758761 Uele= -102.102849818806 10254 SCF= 7 NormRD= 0.000013736607 Uele= -102.102850664698 10255 SCF= 8 NormRD= 0.000002473436 Uele= -102.102848841488 10256 SCF= 9 NormRD= 0.000000747240 Uele= -102.102849157829 10257 SCF= 10 NormRD= 0.000000594048 Uele= -102.102849240647 10258 SCF= 11 NormRD= 0.000000297606 Uele= -102.102849277511 10259 SCF= 12 NormRD= 0.000000057535 Uele= -102.102849276380 10260 10261******************************************************* 10262 Total energy (Hartree) at MD =147 10263******************************************************* 10264 10265 Uele. -102.102849276380 10266 10267 Ukin. 238.732280850750 10268 UH0. -3932.295042528875 10269 UH1. 0.205047513279 10270 Una. -279.099669787740 10271 Unl. 29.755934988416 10272 Uxc0. -38.617174735540 10273 Uxc1. -38.617174735540 10274 Ucore. 3567.467723479521 10275 Uhub. 0.000000000000 10276 Ucs. 0.000000000000 10277 Uzs. 0.000000000000 10278 Uzo. 0.000000000000 10279 Uef. 0.000000000000 10280 UvdW 0.000000000000 10281 Utot. -452.468074955729 10282 10283 Note: 10284 10285 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10286 10287 Uene: band energy 10288 Ukin: kinetic energy 10289 UH0: electric part of screened Coulomb energy 10290 UH1: difference electron-electron Coulomb energy 10291 Una: neutral atom potential energy 10292 Unl: non-local potential energy 10293 Uxc0: exchange-correlation energy for alpha spin 10294 Uxc1: exchange-correlation energy for beta spin 10295 Ucore: core-core Coulomb energy 10296 Uhub: LDA+U energy 10297 Ucs: constraint energy for spin orientation 10298 Uzs: Zeeman term for spin magnetic moment 10299 Uzo: Zeeman term for orbital magnetic moment 10300 Uef: electric energy by electric field 10301 UvdW: semi-empirical vdW energy 10302 10303 (see also PRB 72, 045121(2005) for the energy contributions) 10304 10305 10306 10307 Chemical potential (Hartree) -0.234375000000 10308 10309*********************************************************** 10310*********************************************************** 10311 SCF history at MD=148 10312*********************************************************** 10313*********************************************************** 10314 10315 SCF= 1 NormRD= 1.000000000000 Uele= -102.102817075794 10316 SCF= 2 NormRD= 0.000220451968 Uele= -102.102899192500 10317 SCF= 3 NormRD= 0.000309291580 Uele= -102.102811305368 10318 SCF= 4 NormRD= 0.000059804827 Uele= -102.102893785058 10319 SCF= 5 NormRD= 0.000089897542 Uele= -102.102870490770 10320 SCF= 6 NormRD= 0.000017282192 Uele= -102.102869202669 10321 SCF= 7 NormRD= 0.000030839398 Uele= -102.102872483849 10322 SCF= 8 NormRD= 0.000007611084 Uele= -102.102876085980 10323 SCF= 9 NormRD= 0.000001525507 Uele= -102.102875539422 10324 SCF= 10 NormRD= 0.000002546292 Uele= -102.102874623642 10325 SCF= 11 NormRD= 0.000000458709 Uele= -102.102874491662 10326 SCF= 12 NormRD= 0.000000150348 Uele= -102.102874518529 10327 SCF= 13 NormRD= 0.000000043519 Uele= -102.102874629341 10328 SCF= 14 NormRD= 0.000000025775 Uele= -102.102874630569 10329 10330******************************************************* 10331 Total energy (Hartree) at MD =148 10332******************************************************* 10333 10334 Uele. -102.102874630569 10335 10336 Ukin. 238.732233049466 10337 UH0. -3932.294383083023 10338 UH1. 0.205047027474 10339 Una. -279.099582415946 10340 Unl. 29.755932996146 10341 Uxc0. -38.617166767738 10342 Uxc1. -38.617166767738 10343 Ucore. 3567.467010448634 10344 Uhub. 0.000000000000 10345 Ucs. 0.000000000000 10346 Uzs. 0.000000000000 10347 Uzo. 0.000000000000 10348 Uef. 0.000000000000 10349 UvdW 0.000000000000 10350 Utot. -452.468075512725 10351 10352 Note: 10353 10354 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10355 10356 Uene: band energy 10357 Ukin: kinetic energy 10358 UH0: electric part of screened Coulomb energy 10359 UH1: difference electron-electron Coulomb energy 10360 Una: neutral atom potential energy 10361 Unl: non-local potential energy 10362 Uxc0: exchange-correlation energy for alpha spin 10363 Uxc1: exchange-correlation energy for beta spin 10364 Ucore: core-core Coulomb energy 10365 Uhub: LDA+U energy 10366 Ucs: constraint energy for spin orientation 10367 Uzs: Zeeman term for spin magnetic moment 10368 Uzo: Zeeman term for orbital magnetic moment 10369 Uef: electric energy by electric field 10370 UvdW: semi-empirical vdW energy 10371 10372 (see also PRB 72, 045121(2005) for the energy contributions) 10373 10374 10375 10376 Chemical potential (Hartree) -0.234375000000 10377 10378*********************************************************** 10379*********************************************************** 10380 SCF history at MD=149 10381*********************************************************** 10382*********************************************************** 10383 10384 SCF= 1 NormRD= 1.000000000000 Uele= -102.102773745719 10385 SCF= 2 NormRD= 0.000104827781 Uele= -102.102796008972 10386 SCF= 3 NormRD= 0.000105024077 Uele= -102.102767683966 10387 SCF= 4 NormRD= 0.000094752219 Uele= -102.102811528017 10388 SCF= 5 NormRD= 0.000070399912 Uele= -102.102779164135 10389 SCF= 6 NormRD= 0.000016580890 Uele= -102.102782858754 10390 SCF= 7 NormRD= 0.000028834707 Uele= -102.102787360147 10391 SCF= 8 NormRD= 0.000007776471 Uele= -102.102787094294 10392 SCF= 9 NormRD= 0.000001863522 Uele= -102.102787123391 10393 SCF= 10 NormRD= 0.000001325899 Uele= -102.102786462554 10394 SCF= 11 NormRD= 0.000000282264 Uele= -102.102786252927 10395 SCF= 12 NormRD= 0.000000236205 Uele= -102.102786312326 10396 SCF= 13 NormRD= 0.000000146501 Uele= -102.102786367058 10397 SCF= 14 NormRD= 0.000000020661 Uele= -102.102786398571 10398 SCF= 15 NormRD= 0.000000032873 Uele= -102.102786391735 10399 10400******************************************************* 10401 Total energy (Hartree) at MD =149 10402******************************************************* 10403 10404 Uele. -102.102786391735 10405 10406 Ukin. 238.731998175807 10407 UH0. -3932.292034968986 10408 UH1. 0.205044952251 10409 Una. -279.099230045997 10410 Unl. 29.755923386537 10411 Uxc0. -38.617139747825 10412 Uxc1. -38.617139747825 10413 Ucore. 3567.464502582130 10414 Uhub. 0.000000000000 10415 Ucs. 0.000000000000 10416 Uzs. 0.000000000000 10417 Uzo. 0.000000000000 10418 Uef. 0.000000000000 10419 UvdW 0.000000000000 10420 Utot. -452.468075413908 10421 10422 Note: 10423 10424 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10425 10426 Uene: band energy 10427 Ukin: kinetic energy 10428 UH0: electric part of screened Coulomb energy 10429 UH1: difference electron-electron Coulomb energy 10430 Una: neutral atom potential energy 10431 Unl: non-local potential energy 10432 Uxc0: exchange-correlation energy for alpha spin 10433 Uxc1: exchange-correlation energy for beta spin 10434 Ucore: core-core Coulomb energy 10435 Uhub: LDA+U energy 10436 Ucs: constraint energy for spin orientation 10437 Uzs: Zeeman term for spin magnetic moment 10438 Uzo: Zeeman term for orbital magnetic moment 10439 Uef: electric energy by electric field 10440 UvdW: semi-empirical vdW energy 10441 10442 (see also PRB 72, 045121(2005) for the energy contributions) 10443 10444 10445 10446 Chemical potential (Hartree) -0.234375000000 10447 10448*********************************************************** 10449*********************************************************** 10450 SCF history at MD=150 10451*********************************************************** 10452*********************************************************** 10453 10454 SCF= 1 NormRD= 1.000000000000 Uele= -102.102837266264 10455 SCF= 2 NormRD= 0.000085584304 Uele= -102.102847648290 10456 SCF= 3 NormRD= 0.000054712767 Uele= -102.102843767921 10457 SCF= 4 NormRD= 0.000203226403 Uele= -102.102895446202 10458 SCF= 5 NormRD= 0.000046758182 Uele= -102.102843401016 10459 SCF= 6 NormRD= 0.000016083217 Uele= -102.102849964403 10460 SCF= 7 NormRD= 0.000020463122 Uele= -102.102848943418 10461 SCF= 8 NormRD= 0.000005622991 Uele= -102.102851847010 10462 SCF= 9 NormRD= 0.000002044899 Uele= -102.102851030915 10463 SCF= 10 NormRD= 0.000001116463 Uele= -102.102850530657 10464 SCF= 11 NormRD= 0.000000538283 Uele= -102.102850555565 10465 SCF= 12 NormRD= 0.000000167650 Uele= -102.102850576698 10466 SCF= 13 NormRD= 0.000000083079 Uele= -102.102850684602 10467 SCF= 14 NormRD= 0.000000022211 Uele= -102.102850684834 10468 10469******************************************************* 10470 Total energy (Hartree) at MD =150 10471******************************************************* 10472 10473 Uele. -102.102850684834 10474 10475 Ukin. 238.732316271126 10476 UH0. -3932.295453991901 10477 UH1. 0.205047879619 10478 Una. -279.099729525844 10479 Unl. 29.755935854144 10480 Uxc0. -38.617179982828 10481 Uxc1. -38.617179982828 10482 Ucore. 3567.468168469506 10483 Uhub. 0.000000000000 10484 Ucs. 0.000000000000 10485 Uzs. 0.000000000000 10486 Uzo. 0.000000000000 10487 Uef. 0.000000000000 10488 UvdW 0.000000000000 10489 Utot. -452.468075009007 10490 10491 Note: 10492 10493 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10494 10495 Uene: band energy 10496 Ukin: kinetic energy 10497 UH0: electric part of screened Coulomb energy 10498 UH1: difference electron-electron Coulomb energy 10499 Una: neutral atom potential energy 10500 Unl: non-local potential energy 10501 Uxc0: exchange-correlation energy for alpha spin 10502 Uxc1: exchange-correlation energy for beta spin 10503 Ucore: core-core Coulomb energy 10504 Uhub: LDA+U energy 10505 Ucs: constraint energy for spin orientation 10506 Uzs: Zeeman term for spin magnetic moment 10507 Uzo: Zeeman term for orbital magnetic moment 10508 Uef: electric energy by electric field 10509 UvdW: semi-empirical vdW energy 10510 10511 (see also PRB 72, 045121(2005) for the energy contributions) 10512 10513 10514 10515 Chemical potential (Hartree) -0.234375000000 10516 10517*********************************************************** 10518*********************************************************** 10519 SCF history at MD=151 10520*********************************************************** 10521*********************************************************** 10522 10523 SCF= 1 NormRD= 1.000000000000 Uele= -102.102815325667 10524 SCF= 2 NormRD= 0.000081284417 Uele= -102.102829005180 10525 SCF= 3 NormRD= 0.000054123589 Uele= -102.102824392518 10526 SCF= 4 NormRD= 0.000190125012 Uele= -102.102880956665 10527 SCF= 5 NormRD= 0.000042832173 Uele= -102.102826804910 10528 SCF= 6 NormRD= 0.000016282967 Uele= -102.102832556953 10529 SCF= 7 NormRD= 0.000023227802 Uele= -102.102832288479 10530 SCF= 8 NormRD= 0.000005726968 Uele= -102.102835014460 10531 SCF= 9 NormRD= 0.000001920968 Uele= -102.102834520130 10532 SCF= 10 NormRD= 0.000001445126 Uele= -102.102833859321 10533 SCF= 11 NormRD= 0.000000643242 Uele= -102.102833838200 10534 SCF= 12 NormRD= 0.000000151245 Uele= -102.102833847453 10535 10536******************************************************* 10537 Total energy (Hartree) at MD =151 10538******************************************************* 10539 10540 Uele. -102.102833847453 10541 10542 Ukin. 238.732351675203 10543 UH0. -3932.295969325169 10544 UH1. 0.205048299367 10545 Una. -279.099797383270 10546 Unl. 29.755935182832 10547 Uxc0. -38.617186826849 10548 Uxc1. -38.617186826849 10549 Ucore. 3567.468729952102 10550 Uhub. 0.000000000000 10551 Ucs. 0.000000000000 10552 Uzs. 0.000000000000 10553 Uzo. 0.000000000000 10554 Uef. 0.000000000000 10555 UvdW 0.000000000000 10556 Utot. -452.468075252634 10557 10558 Note: 10559 10560 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10561 10562 Uene: band energy 10563 Ukin: kinetic energy 10564 UH0: electric part of screened Coulomb energy 10565 UH1: difference electron-electron Coulomb energy 10566 Una: neutral atom potential energy 10567 Unl: non-local potential energy 10568 Uxc0: exchange-correlation energy for alpha spin 10569 Uxc1: exchange-correlation energy for beta spin 10570 Ucore: core-core Coulomb energy 10571 Uhub: LDA+U energy 10572 Ucs: constraint energy for spin orientation 10573 Uzs: Zeeman term for spin magnetic moment 10574 Uzo: Zeeman term for orbital magnetic moment 10575 Uef: electric energy by electric field 10576 UvdW: semi-empirical vdW energy 10577 10578 (see also PRB 72, 045121(2005) for the energy contributions) 10579 10580 10581 10582 Chemical potential (Hartree) -0.234375000000 10583 10584*********************************************************** 10585*********************************************************** 10586 SCF history at MD=152 10587*********************************************************** 10588*********************************************************** 10589 10590 SCF= 1 NormRD= 1.000000000000 Uele= -102.102851188671 10591 SCF= 2 NormRD= 0.000058481966 Uele= -102.102864790067 10592 SCF= 3 NormRD= 0.000036599242 Uele= -102.102866647786 10593 SCF= 4 NormRD= 0.000148313679 Uele= -102.102905940071 10594 SCF= 5 NormRD= 0.000018356511 Uele= -102.102869491634 10595 SCF= 6 NormRD= 0.000014511932 Uele= -102.102872819778 10596 SCF= 7 NormRD= 0.000006637269 Uele= -102.102873912287 10597 SCF= 8 NormRD= 0.000003206536 Uele= -102.102874583280 10598 SCF= 9 NormRD= 0.000001842631 Uele= -102.102873775230 10599 SCF= 10 NormRD= 0.000000964047 Uele= -102.102873460390 10600 SCF= 11 NormRD= 0.000000363816 Uele= -102.102873521728 10601 SCF= 12 NormRD= 0.000000134051 Uele= -102.102873512705 10602 10603******************************************************* 10604 Total energy (Hartree) at MD =152 10605******************************************************* 10606 10607 Uele. -102.102873512705 10608 10609 Ukin. 238.732362255858 10610 UH0. -3932.295985813639 10611 UH1. 0.205048296586 10612 Una. -279.099795271845 10613 Unl. 29.755937425840 10614 Uxc0. -38.617184958285 10615 Uxc1. -38.617184958285 10616 Ucore. 3567.468728045678 10617 Uhub. 0.000000000000 10618 Ucs. 0.000000000000 10619 Uzs. 0.000000000000 10620 Uzo. 0.000000000000 10621 Uef. 0.000000000000 10622 UvdW 0.000000000000 10623 Utot. -452.468074978091 10624 10625 Note: 10626 10627 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10628 10629 Uene: band energy 10630 Ukin: kinetic energy 10631 UH0: electric part of screened Coulomb energy 10632 UH1: difference electron-electron Coulomb energy 10633 Una: neutral atom potential energy 10634 Unl: non-local potential energy 10635 Uxc0: exchange-correlation energy for alpha spin 10636 Uxc1: exchange-correlation energy for beta spin 10637 Ucore: core-core Coulomb energy 10638 Uhub: LDA+U energy 10639 Ucs: constraint energy for spin orientation 10640 Uzs: Zeeman term for spin magnetic moment 10641 Uzo: Zeeman term for orbital magnetic moment 10642 Uef: electric energy by electric field 10643 UvdW: semi-empirical vdW energy 10644 10645 (see also PRB 72, 045121(2005) for the energy contributions) 10646 10647 10648 10649 Chemical potential (Hartree) -0.234375000000 10650 10651*********************************************************** 10652*********************************************************** 10653 SCF history at MD=153 10654*********************************************************** 10655*********************************************************** 10656 10657 SCF= 1 NormRD= 1.000000000000 Uele= -102.102861134941 10658 SCF= 2 NormRD= 0.000103994412 Uele= -102.102891540896 10659 SCF= 3 NormRD= 0.000129869901 Uele= -102.102853850319 10660 SCF= 4 NormRD= 0.000046920550 Uele= -102.102891499536 10661 SCF= 5 NormRD= 0.000053744004 Uele= -102.102871924553 10662 SCF= 6 NormRD= 0.000019994542 Uele= -102.102875555402 10663 SCF= 7 NormRD= 0.000021999618 Uele= -102.102876683847 10664 SCF= 8 NormRD= 0.000003821695 Uele= -102.102878608901 10665 SCF= 9 NormRD= 0.000001931679 Uele= -102.102878293465 10666 SCF= 10 NormRD= 0.000001985229 Uele= -102.102877908472 10667 SCF= 11 NormRD= 0.000000612527 Uele= -102.102877711138 10668 SCF= 12 NormRD= 0.000000092686 Uele= -102.102877675667 10669 SCF= 13 NormRD= 0.000000075385 Uele= -102.102877752028 10670 SCF= 14 NormRD= 0.000000017338 Uele= -102.102877763446 10671 SCF= 15 NormRD= 0.000000024241 Uele= -102.102877759413 10672 10673******************************************************* 10674 Total energy (Hartree) at MD =153 10675******************************************************* 10676 10677 Uele. -102.102877759413 10678 10679 Ukin. 238.732369584356 10680 UH0. -3932.296176971026 10681 UH1. 0.205048403475 10682 Una. -279.099805219835 10683 Unl. 29.755936357852 10684 Uxc0. -38.617186078127 10685 Uxc1. -38.617186078127 10686 Ucore. 3567.468924742895 10687 Uhub. 0.000000000000 10688 Ucs. 0.000000000000 10689 Uzs. 0.000000000000 10690 Uzo. 0.000000000000 10691 Uef. 0.000000000000 10692 UvdW 0.000000000000 10693 Utot. -452.468075258536 10694 10695 Note: 10696 10697 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10698 10699 Uene: band energy 10700 Ukin: kinetic energy 10701 UH0: electric part of screened Coulomb energy 10702 UH1: difference electron-electron Coulomb energy 10703 Una: neutral atom potential energy 10704 Unl: non-local potential energy 10705 Uxc0: exchange-correlation energy for alpha spin 10706 Uxc1: exchange-correlation energy for beta spin 10707 Ucore: core-core Coulomb energy 10708 Uhub: LDA+U energy 10709 Ucs: constraint energy for spin orientation 10710 Uzs: Zeeman term for spin magnetic moment 10711 Uzo: Zeeman term for orbital magnetic moment 10712 Uef: electric energy by electric field 10713 UvdW: semi-empirical vdW energy 10714 10715 (see also PRB 72, 045121(2005) for the energy contributions) 10716 10717 10718 10719 Chemical potential (Hartree) -0.234375000000 10720 10721*********************************************************** 10722*********************************************************** 10723 SCF history at MD=154 10724*********************************************************** 10725*********************************************************** 10726 10727 SCF= 1 NormRD= 1.000000000000 Uele= -102.102836324304 10728 SCF= 2 NormRD= 0.000070649012 Uele= -102.102853167511 10729 SCF= 3 NormRD= 0.000072515754 Uele= -102.102835065976 10730 SCF= 4 NormRD= 0.000067395042 Uele= -102.102866770603 10731 SCF= 5 NormRD= 0.000037946546 Uele= -102.102841224278 10732 SCF= 6 NormRD= 0.000019568933 Uele= -102.102846781021 10733 SCF= 7 NormRD= 0.000018481677 Uele= -102.102846606712 10734 SCF= 8 NormRD= 0.000002222659 Uele= -102.102848643597 10735 SCF= 9 NormRD= 0.000002152227 Uele= -102.102848318677 10736 SCF= 10 NormRD= 0.000001630134 Uele= -102.102847886546 10737 SCF= 11 NormRD= 0.000000309509 Uele= -102.102847763873 10738 SCF= 12 NormRD= 0.000000104077 Uele= -102.102847778180 10739 SCF= 13 NormRD= 0.000000068103 Uele= -102.102847844618 10740 SCF= 14 NormRD= 0.000000013933 Uele= -102.102847855258 10741 SCF= 15 NormRD= 0.000000018757 Uele= -102.102847849645 10742 10743******************************************************* 10744 Total energy (Hartree) at MD =154 10745******************************************************* 10746 10747 Uele. -102.102847849645 10748 10749 Ukin. 238.732343418179 10750 UH0. -3932.296099081728 10751 UH1. 0.205048288257 10752 Una. -279.099775291330 10753 Unl. 29.755929920369 10754 Uxc0. -38.617185081409 10755 Uxc1. -38.617185081409 10756 Ucore. 3567.468847388735 10757 Uhub. 0.000000000000 10758 Ucs. 0.000000000000 10759 Uzs. 0.000000000000 10760 Uzo. 0.000000000000 10761 Uef. 0.000000000000 10762 UvdW 0.000000000000 10763 Utot. -452.468075520338 10764 10765 Note: 10766 10767 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10768 10769 Uene: band energy 10770 Ukin: kinetic energy 10771 UH0: electric part of screened Coulomb energy 10772 UH1: difference electron-electron Coulomb energy 10773 Una: neutral atom potential energy 10774 Unl: non-local potential energy 10775 Uxc0: exchange-correlation energy for alpha spin 10776 Uxc1: exchange-correlation energy for beta spin 10777 Ucore: core-core Coulomb energy 10778 Uhub: LDA+U energy 10779 Ucs: constraint energy for spin orientation 10780 Uzs: Zeeman term for spin magnetic moment 10781 Uzo: Zeeman term for orbital magnetic moment 10782 Uef: electric energy by electric field 10783 UvdW: semi-empirical vdW energy 10784 10785 (see also PRB 72, 045121(2005) for the energy contributions) 10786 10787 10788 10789 Chemical potential (Hartree) -0.234375000000 10790 10791*********************************************************** 10792*********************************************************** 10793 SCF history at MD=155 10794*********************************************************** 10795*********************************************************** 10796 10797 SCF= 1 NormRD= 1.000000000000 Uele= -102.103707478596 10798 SCF= 2 NormRD= 0.004251840247 Uele= -102.103586198781 10799 SCF= 3 NormRD= 0.003117184869 Uele= -102.102667260141 10800 SCF= 4 NormRD= 0.005508113675 Uele= -102.103860301210 10801 SCF= 5 NormRD= 0.003864860313 Uele= -102.102156838292 10802 SCF= 6 NormRD= 0.000255347935 Uele= -102.102574480453 10803 SCF= 7 NormRD= 0.000368248389 Uele= -102.102598035889 10804 SCF= 8 NormRD= 0.000124466027 Uele= -102.102593589809 10805 SCF= 9 NormRD= 0.000083709302 Uele= -102.102582602012 10806 SCF= 10 NormRD= 0.000021041751 Uele= -102.102578677612 10807 SCF= 11 NormRD= 0.000005405927 Uele= -102.102579062536 10808 SCF= 12 NormRD= 0.000005261800 Uele= -102.102582845351 10809 SCF= 13 NormRD= 0.000002338377 Uele= -102.102583179912 10810 SCF= 14 NormRD= 0.000001529623 Uele= -102.102582870168 10811 SCF= 15 NormRD= 0.000000145753 Uele= -102.102582116121 10812 SCF= 16 NormRD= 0.000000341575 Uele= -102.102582127936 10813 SCF= 17 NormRD= 0.000000020833 Uele= -102.102582172775 10814 SCF= 18 NormRD= 0.000000040349 Uele= -102.102582167021 10815 10816******************************************************* 10817 Total energy (Hartree) at MD =155 10818******************************************************* 10819 10820 Uele. -102.102582167021 10821 10822 Ukin. 238.732041866341 10823 UH0. -3932.294170966902 10824 UH1. 0.205046444623 10825 Una. -279.099404325376 10826 Unl. 29.755892407498 10827 Uxc0. -38.617166525051 10828 Uxc1. -38.617166525051 10829 Ucore. 3567.466850719942 10830 Uhub. 0.000000000000 10831 Ucs. 0.000000000000 10832 Uzs. 0.000000000000 10833 Uzo. 0.000000000000 10834 Uef. 0.000000000000 10835 UvdW 0.000000000000 10836 Utot. -452.468076903975 10837 10838 Note: 10839 10840 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10841 10842 Uene: band energy 10843 Ukin: kinetic energy 10844 UH0: electric part of screened Coulomb energy 10845 UH1: difference electron-electron Coulomb energy 10846 Una: neutral atom potential energy 10847 Unl: non-local potential energy 10848 Uxc0: exchange-correlation energy for alpha spin 10849 Uxc1: exchange-correlation energy for beta spin 10850 Ucore: core-core Coulomb energy 10851 Uhub: LDA+U energy 10852 Ucs: constraint energy for spin orientation 10853 Uzs: Zeeman term for spin magnetic moment 10854 Uzo: Zeeman term for orbital magnetic moment 10855 Uef: electric energy by electric field 10856 UvdW: semi-empirical vdW energy 10857 10858 (see also PRB 72, 045121(2005) for the energy contributions) 10859 10860 10861 10862 Chemical potential (Hartree) -0.234375000000 10863 10864*********************************************************** 10865*********************************************************** 10866 SCF history at MD=156 10867*********************************************************** 10868*********************************************************** 10869 10870 SCF= 1 NormRD= 1.000000000000 Uele= -102.102707392443 10871 SCF= 2 NormRD= 0.000095902584 Uele= -102.102749004120 10872 SCF= 3 NormRD= 0.000103080931 Uele= -102.102728992384 10873 SCF= 4 NormRD= 0.000082545840 Uele= -102.102778191021 10874 SCF= 5 NormRD= 0.000053522228 Uele= -102.102749832184 10875 SCF= 6 NormRD= 0.000021148533 Uele= -102.102750235834 10876 SCF= 7 NormRD= 0.000022314441 Uele= -102.102752002492 10877 SCF= 8 NormRD= 0.000007099125 Uele= -102.102755228636 10878 SCF= 9 NormRD= 0.000001700918 Uele= -102.102755140561 10879 SCF= 10 NormRD= 0.000002258844 Uele= -102.102754676934 10880 SCF= 11 NormRD= 0.000001000906 Uele= -102.102754387845 10881 SCF= 12 NormRD= 0.000000127227 Uele= -102.102754302471 10882 SCF= 13 NormRD= 0.000000093791 Uele= -102.102754416655 10883 SCF= 14 NormRD= 0.000000017866 Uele= -102.102754428674 10884 SCF= 15 NormRD= 0.000000029664 Uele= -102.102754420909 10885 10886******************************************************* 10887 Total energy (Hartree) at MD =156 10888******************************************************* 10889 10890 Uele. -102.102754420909 10891 10892 Ukin. 238.732223198379 10893 UH0. -3932.295981688906 10894 UH1. 0.205047718245 10895 Una. -279.099618746860 10896 Unl. 29.755908243271 10897 Uxc0. -38.617177805760 10898 Uxc1. -38.617177805760 10899 Ucore. 3567.468701359637 10900 Uhub. 0.000000000000 10901 Ucs. 0.000000000000 10902 Uzs. 0.000000000000 10903 Uzo. 0.000000000000 10904 Uef. 0.000000000000 10905 UvdW 0.000000000000 10906 Utot. -452.468075527753 10907 10908 Note: 10909 10910 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10911 10912 Uene: band energy 10913 Ukin: kinetic energy 10914 UH0: electric part of screened Coulomb energy 10915 UH1: difference electron-electron Coulomb energy 10916 Una: neutral atom potential energy 10917 Unl: non-local potential energy 10918 Uxc0: exchange-correlation energy for alpha spin 10919 Uxc1: exchange-correlation energy for beta spin 10920 Ucore: core-core Coulomb energy 10921 Uhub: LDA+U energy 10922 Ucs: constraint energy for spin orientation 10923 Uzs: Zeeman term for spin magnetic moment 10924 Uzo: Zeeman term for orbital magnetic moment 10925 Uef: electric energy by electric field 10926 UvdW: semi-empirical vdW energy 10927 10928 (see also PRB 72, 045121(2005) for the energy contributions) 10929 10930 10931 10932 Chemical potential (Hartree) -0.234375000000 10933 10934*********************************************************** 10935*********************************************************** 10936 SCF history at MD=157 10937*********************************************************** 10938*********************************************************** 10939 10940 SCF= 1 NormRD= 1.000000000000 Uele= -102.102855737753 10941 SCF= 2 NormRD= 0.000069768128 Uele= -102.102882520328 10942 SCF= 3 NormRD= 0.000074116977 Uele= -102.102866980091 10943 SCF= 4 NormRD= 0.000066770345 Uele= -102.102904357574 10944 SCF= 5 NormRD= 0.000035061024 Uele= -102.102878976923 10945 SCF= 6 NormRD= 0.000012336590 Uele= -102.102880575758 10946 SCF= 7 NormRD= 0.000016882021 Uele= -102.102883217254 10947 SCF= 8 NormRD= 0.000003694208 Uele= -102.102884704078 10948 SCF= 9 NormRD= 0.000001310927 Uele= -102.102884352417 10949 SCF= 10 NormRD= 0.000000738850 Uele= -102.102883813823 10950 SCF= 11 NormRD= 0.000000151170 Uele= -102.102883687962 10951 SCF= 12 NormRD= 0.000000183904 Uele= -102.102883735584 10952 SCF= 13 NormRD= 0.000000070145 Uele= -102.102883777894 10953 SCF= 14 NormRD= 0.000000007892 Uele= -102.102883786452 10954 10955******************************************************* 10956 Total energy (Hartree) at MD =157 10957******************************************************* 10958 10959 Uele. -102.102883786452 10960 10961 Ukin. 238.732346851002 10962 UH0. -3932.296310544113 10963 UH1. 0.205048274820 10964 Una. -279.099762425870 10965 Unl. 29.755930566918 10966 Uxc0. -38.617183274288 10967 Uxc1. -38.617183274288 10968 Ucore. 3567.469038364246 10969 Uhub. 0.000000000000 10970 Ucs. 0.000000000000 10971 Uzs. 0.000000000000 10972 Uzo. 0.000000000000 10973 Uef. 0.000000000000 10974 UvdW 0.000000000000 10975 Utot. -452.468075461572 10976 10977 Note: 10978 10979 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10980 10981 Uene: band energy 10982 Ukin: kinetic energy 10983 UH0: electric part of screened Coulomb energy 10984 UH1: difference electron-electron Coulomb energy 10985 Una: neutral atom potential energy 10986 Unl: non-local potential energy 10987 Uxc0: exchange-correlation energy for alpha spin 10988 Uxc1: exchange-correlation energy for beta spin 10989 Ucore: core-core Coulomb energy 10990 Uhub: LDA+U energy 10991 Ucs: constraint energy for spin orientation 10992 Uzs: Zeeman term for spin magnetic moment 10993 Uzo: Zeeman term for orbital magnetic moment 10994 Uef: electric energy by electric field 10995 UvdW: semi-empirical vdW energy 10996 10997 (see also PRB 72, 045121(2005) for the energy contributions) 10998 10999 11000 11001 Chemical potential (Hartree) -0.234375000000 11002 11003*********************************************************** 11004*********************************************************** 11005 SCF history at MD=158 11006*********************************************************** 11007*********************************************************** 11008 11009 SCF= 1 NormRD= 1.000000000000 Uele= -102.102894087247 11010 SCF= 2 NormRD= 0.000057920493 Uele= -102.102903146577 11011 SCF= 3 NormRD= 0.000045368172 Uele= -102.102893696590 11012 SCF= 4 NormRD= 0.000106128815 Uele= -102.102925671271 11013 SCF= 5 NormRD= 0.000018658408 Uele= -102.102897551978 11014 SCF= 6 NormRD= 0.000014696386 Uele= -102.102897411532 11015 SCF= 7 NormRD= 0.000007044918 Uele= -102.102899982803 11016 SCF= 8 NormRD= 0.000002727029 Uele= -102.102900304537 11017 SCF= 9 NormRD= 0.000001509011 Uele= -102.102899896510 11018 SCF= 10 NormRD= 0.000001103826 Uele= -102.102899518596 11019 SCF= 11 NormRD= 0.000000198410 Uele= -102.102899515864 11020 11021******************************************************* 11022 Total energy (Hartree) at MD =158 11023******************************************************* 11024 11025 Uele. -102.102899515864 11026 11027 Ukin. 238.732357876499 11028 UH0. -3932.296589833617 11029 UH1. 0.205048404142 11030 Una. -279.099773505371 11031 Unl. 29.755930981880 11032 Uxc0. -38.617183607775 11033 Uxc1. -38.617183607775 11034 Ucore. 3567.469318456525 11035 Uhub. 0.000000000000 11036 Ucs. 0.000000000000 11037 Uzs. 0.000000000000 11038 Uzo. 0.000000000000 11039 Uef. 0.000000000000 11040 UvdW 0.000000000000 11041 Utot. -452.468074835493 11042 11043 Note: 11044 11045 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11046 11047 Uene: band energy 11048 Ukin: kinetic energy 11049 UH0: electric part of screened Coulomb energy 11050 UH1: difference electron-electron Coulomb energy 11051 Una: neutral atom potential energy 11052 Unl: non-local potential energy 11053 Uxc0: exchange-correlation energy for alpha spin 11054 Uxc1: exchange-correlation energy for beta spin 11055 Ucore: core-core Coulomb energy 11056 Uhub: LDA+U energy 11057 Ucs: constraint energy for spin orientation 11058 Uzs: Zeeman term for spin magnetic moment 11059 Uzo: Zeeman term for orbital magnetic moment 11060 Uef: electric energy by electric field 11061 UvdW: semi-empirical vdW energy 11062 11063 (see also PRB 72, 045121(2005) for the energy contributions) 11064 11065 11066 11067 Chemical potential (Hartree) -0.234375000000 11068 11069*********************************************************** 11070*********************************************************** 11071 SCF history at MD=159 11072*********************************************************** 11073*********************************************************** 11074 11075 SCF= 1 NormRD= 1.000000000000 Uele= -102.102821196683 11076 SCF= 2 NormRD= 0.000057320193 Uele= -102.102812802260 11077 SCF= 3 NormRD= 0.000043409007 Uele= -102.102819685823 11078 SCF= 4 NormRD= 0.000113519112 Uele= -102.102790571371 11079 SCF= 5 NormRD= 0.000025401607 Uele= -102.102817926454 11080 SCF= 6 NormRD= 0.000017699496 Uele= -102.102813600416 11081 SCF= 7 NormRD= 0.000018896915 Uele= -102.102815664760 11082 SCF= 8 NormRD= 0.000001410488 Uele= -102.102813784158 11083 SCF= 9 NormRD= 0.000001592713 Uele= -102.102813822256 11084 SCF= 10 NormRD= 0.000000433307 Uele= -102.102814176958 11085 SCF= 11 NormRD= 0.000000178034 Uele= -102.102814141534 11086 SCF= 12 NormRD= 0.000000130558 Uele= -102.102814102284 11087 SCF= 13 NormRD= 0.000000013176 Uele= -102.102814066870 11088 SCF= 14 NormRD= 0.000000013921 Uele= -102.102814078006 11089 SCF= 15 NormRD= 0.000000006459 Uele= -102.102814082653 11090 11091******************************************************* 11092 Total energy (Hartree) at MD =159 11093******************************************************* 11094 11095 Uele. -102.102814082653 11096 11097 Ukin. 238.732287213625 11098 UH0. -3932.295745891535 11099 UH1. 0.205047914488 11100 Una. -279.099698227838 11101 Unl. 29.755922967932 11102 Uxc0. -38.617180140733 11103 Uxc1. -38.617180140733 11104 Ucore. 3567.468471249287 11105 Uhub. 0.000000000000 11106 Ucs. 0.000000000000 11107 Uzs. 0.000000000000 11108 Uzo. 0.000000000000 11109 Uef. 0.000000000000 11110 UvdW 0.000000000000 11111 Utot. -452.468075055508 11112 11113 Note: 11114 11115 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11116 11117 Uene: band energy 11118 Ukin: kinetic energy 11119 UH0: electric part of screened Coulomb energy 11120 UH1: difference electron-electron Coulomb energy 11121 Una: neutral atom potential energy 11122 Unl: non-local potential energy 11123 Uxc0: exchange-correlation energy for alpha spin 11124 Uxc1: exchange-correlation energy for beta spin 11125 Ucore: core-core Coulomb energy 11126 Uhub: LDA+U energy 11127 Ucs: constraint energy for spin orientation 11128 Uzs: Zeeman term for spin magnetic moment 11129 Uzo: Zeeman term for orbital magnetic moment 11130 Uef: electric energy by electric field 11131 UvdW: semi-empirical vdW energy 11132 11133 (see also PRB 72, 045121(2005) for the energy contributions) 11134 11135 11136 11137 Chemical potential (Hartree) -0.234375000000 11138 11139*********************************************************** 11140*********************************************************** 11141 SCF history at MD=160 11142*********************************************************** 11143*********************************************************** 11144 11145 SCF= 1 NormRD= 1.000000000000 Uele= -102.102497614979 11146 SCF= 2 NormRD= 0.000104456186 Uele= -102.102551095504 11147 SCF= 3 NormRD= 0.000103778775 Uele= -102.102537134382 11148 SCF= 4 NormRD= 0.000113027330 Uele= -102.102601321348 11149 SCF= 5 NormRD= 0.000061284369 Uele= -102.102562045487 11150 SCF= 6 NormRD= 0.000012470314 Uele= -102.102561012841 11151 SCF= 7 NormRD= 0.000016669446 Uele= -102.102568596125 11152 SCF= 8 NormRD= 0.000005769990 Uele= -102.102568484304 11153 SCF= 9 NormRD= 0.000002253599 Uele= -102.102568271808 11154 SCF= 10 NormRD= 0.000001627957 Uele= -102.102567257458 11155 SCF= 11 NormRD= 0.000000482858 Uele= -102.102567166796 11156 SCF= 12 NormRD= 0.000000287939 Uele= -102.102567219020 11157 SCF= 13 NormRD= 0.000000096997 Uele= -102.102567352247 11158 SCF= 14 NormRD= 0.000000034673 Uele= -102.102567364842 11159 SCF= 15 NormRD= 0.000000026573 Uele= -102.102567356610 11160 11161******************************************************* 11162 Total energy (Hartree) at MD =160 11163******************************************************* 11164 11165 Uele. -102.102567356610 11166 11167 Ukin. 238.731995712921 11168 UH0. -3932.293504175796 11169 UH1. 0.205046031950 11170 Una. -279.099338139752 11171 Unl. 29.755888151006 11172 Uxc0. -38.617161426339 11173 Uxc1. -38.617161426339 11174 Ucore. 3567.466158393170 11175 Uhub. 0.000000000000 11176 Ucs. 0.000000000000 11177 Uzs. 0.000000000000 11178 Uzo. 0.000000000000 11179 Uef. 0.000000000000 11180 UvdW 0.000000000000 11181 Utot. -452.468076879179 11182 11183 Note: 11184 11185 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11186 11187 Uene: band energy 11188 Ukin: kinetic energy 11189 UH0: electric part of screened Coulomb energy 11190 UH1: difference electron-electron Coulomb energy 11191 Una: neutral atom potential energy 11192 Unl: non-local potential energy 11193 Uxc0: exchange-correlation energy for alpha spin 11194 Uxc1: exchange-correlation energy for beta spin 11195 Ucore: core-core Coulomb energy 11196 Uhub: LDA+U energy 11197 Ucs: constraint energy for spin orientation 11198 Uzs: Zeeman term for spin magnetic moment 11199 Uzo: Zeeman term for orbital magnetic moment 11200 Uef: electric energy by electric field 11201 UvdW: semi-empirical vdW energy 11202 11203 (see also PRB 72, 045121(2005) for the energy contributions) 11204 11205 11206 11207 Chemical potential (Hartree) -0.234375000000 11208 11209*********************************************************** 11210*********************************************************** 11211 SCF history at MD=161 11212*********************************************************** 11213*********************************************************** 11214 11215 SCF= 1 NormRD= 1.000000000000 Uele= -102.102648187063 11216 SCF= 2 NormRD= 0.000110422196 Uele= -102.102705127801 11217 SCF= 3 NormRD= 0.000134597446 Uele= -102.102678717018 11218 SCF= 4 NormRD= 0.000070450274 Uele= -102.102739951074 11219 SCF= 5 NormRD= 0.000070660297 Uele= -102.102711068812 11220 SCF= 6 NormRD= 0.000014448393 Uele= -102.102710853454 11221 SCF= 7 NormRD= 0.000027014047 Uele= -102.102713395439 11222 SCF= 8 NormRD= 0.000005521503 Uele= -102.102717121186 11223 SCF= 9 NormRD= 0.000001880657 Uele= -102.102716833637 11224 SCF= 10 NormRD= 0.000002894990 Uele= -102.102715995264 11225 SCF= 11 NormRD= 0.000000520286 Uele= -102.102715796611 11226 SCF= 12 NormRD= 0.000000173429 Uele= -102.102715797484 11227 11228******************************************************* 11229 Total energy (Hartree) at MD =161 11230******************************************************* 11231 11232 Uele. -102.102715797484 11233 11234 Ukin. 238.732142478212 11235 UH0. -3932.294518586984 11236 UH1. 0.205046850394 11237 Una. -279.099509938254 11238 Unl. 29.755910606983 11239 Uxc0. -38.617169365993 11240 Uxc1. -38.617169365993 11241 Ucore. 3567.467191374191 11242 Uhub. 0.000000000000 11243 Ucs. 0.000000000000 11244 Uzs. 0.000000000000 11245 Uzo. 0.000000000000 11246 Uef. 0.000000000000 11247 UvdW 0.000000000000 11248 Utot. -452.468075947445 11249 11250 Note: 11251 11252 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11253 11254 Uene: band energy 11255 Ukin: kinetic energy 11256 UH0: electric part of screened Coulomb energy 11257 UH1: difference electron-electron Coulomb energy 11258 Una: neutral atom potential energy 11259 Unl: non-local potential energy 11260 Uxc0: exchange-correlation energy for alpha spin 11261 Uxc1: exchange-correlation energy for beta spin 11262 Ucore: core-core Coulomb energy 11263 Uhub: LDA+U energy 11264 Ucs: constraint energy for spin orientation 11265 Uzs: Zeeman term for spin magnetic moment 11266 Uzo: Zeeman term for orbital magnetic moment 11267 Uef: electric energy by electric field 11268 UvdW: semi-empirical vdW energy 11269 11270 (see also PRB 72, 045121(2005) for the energy contributions) 11271 11272 11273 11274 Chemical potential (Hartree) -0.234375000000 11275 11276*********************************************************** 11277*********************************************************** 11278 SCF history at MD=162 11279*********************************************************** 11280*********************************************************** 11281 11282 SCF= 1 NormRD= 1.000000000000 Uele= -102.102862900179 11283 SCF= 2 NormRD= 0.000086687687 Uele= -102.102901337242 11284 SCF= 3 NormRD= 0.000096406341 Uele= -102.102881500076 11285 SCF= 4 NormRD= 0.000076779404 Uele= -102.102928699647 11286 SCF= 5 NormRD= 0.000041727003 Uele= -102.102898808047 11287 SCF= 6 NormRD= 0.000011854192 Uele= -102.102899514461 11288 SCF= 7 NormRD= 0.000010988066 Uele= -102.102905038938 11289 SCF= 8 NormRD= 0.000005579714 Uele= -102.102905011654 11290 SCF= 9 NormRD= 0.000001762982 Uele= -102.102904887830 11291 SCF= 10 NormRD= 0.000001153373 Uele= -102.102904347980 11292 SCF= 11 NormRD= 0.000000204179 Uele= -102.102904115500 11293 SCF= 12 NormRD= 0.000000195615 Uele= -102.102904156968 11294 SCF= 13 NormRD= 0.000000083946 Uele= -102.102904221325 11295 SCF= 14 NormRD= 0.000000017370 Uele= -102.102904228106 11296 11297******************************************************* 11298 Total energy (Hartree) at MD =162 11299******************************************************* 11300 11301 Uele. -102.102904228106 11302 11303 Ukin. 238.732362265694 11304 UH0. -3932.296594339646 11305 UH1. 0.205048399589 11306 Una. -279.099774926739 11307 Unl. 29.755932495141 11308 Uxc0. -38.617183099767 11309 Uxc1. -38.617183099767 11310 Ucore. 3567.469317503604 11311 Uhub. 0.000000000000 11312 Ucs. 0.000000000000 11313 Uzs. 0.000000000000 11314 Uzo. 0.000000000000 11315 Uef. 0.000000000000 11316 UvdW 0.000000000000 11317 Utot. -452.468074801889 11318 11319 Note: 11320 11321 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11322 11323 Uene: band energy 11324 Ukin: kinetic energy 11325 UH0: electric part of screened Coulomb energy 11326 UH1: difference electron-electron Coulomb energy 11327 Una: neutral atom potential energy 11328 Unl: non-local potential energy 11329 Uxc0: exchange-correlation energy for alpha spin 11330 Uxc1: exchange-correlation energy for beta spin 11331 Ucore: core-core Coulomb energy 11332 Uhub: LDA+U energy 11333 Ucs: constraint energy for spin orientation 11334 Uzs: Zeeman term for spin magnetic moment 11335 Uzo: Zeeman term for orbital magnetic moment 11336 Uef: electric energy by electric field 11337 UvdW: semi-empirical vdW energy 11338 11339 (see also PRB 72, 045121(2005) for the energy contributions) 11340 11341 11342 11343 Chemical potential (Hartree) -0.234375000000 11344 11345*********************************************************** 11346*********************************************************** 11347 SCF history at MD=163 11348*********************************************************** 11349*********************************************************** 11350 11351 SCF= 1 NormRD= 1.000000000000 Uele= -102.102862051663 11352 SCF= 2 NormRD= 0.000052241732 Uele= -102.102874280049 11353 SCF= 3 NormRD= 0.000051016631 Uele= -102.102861587864 11354 SCF= 4 NormRD= 0.000058668526 Uele= -102.102886205853 11355 SCF= 5 NormRD= 0.000035291481 Uele= -102.102867263805 11356 SCF= 6 NormRD= 0.000009435541 Uele= -102.102869115604 11357 SCF= 7 NormRD= 0.000017828563 Uele= -102.102870549331 11358 SCF= 8 NormRD= 0.000002947726 Uele= -102.102871387707 11359 SCF= 9 NormRD= 0.000000970369 Uele= -102.102871217426 11360 SCF= 10 NormRD= 0.000001009003 Uele= -102.102870973419 11361 SCF= 11 NormRD= 0.000000466171 Uele= -102.102870861249 11362 SCF= 12 NormRD= 0.000000058092 Uele= -102.102870833127 11363 SCF= 13 NormRD= 0.000000055601 Uele= -102.102870871430 11364 SCF= 14 NormRD= 0.000000011777 Uele= -102.102870882220 11365 SCF= 15 NormRD= 0.000000012626 Uele= -102.102870878681 11366 11367******************************************************* 11368 Total energy (Hartree) at MD =163 11369******************************************************* 11370 11371 Uele. -102.102870878681 11372 11373 Ukin. 238.732295575043 11374 UH0. -3932.295743394116 11375 UH1. 0.205047770573 11376 Una. -279.099688464707 11377 Unl. 29.755931821305 11378 Uxc0. -38.617177486258 11379 Uxc1. -38.617177486258 11380 Ucore. 3567.468436610374 11381 Uhub. 0.000000000000 11382 Ucs. 0.000000000000 11383 Uzs. 0.000000000000 11384 Uzo. 0.000000000000 11385 Uef. 0.000000000000 11386 UvdW 0.000000000000 11387 Utot. -452.468075054046 11388 11389 Note: 11390 11391 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11392 11393 Uene: band energy 11394 Ukin: kinetic energy 11395 UH0: electric part of screened Coulomb energy 11396 UH1: difference electron-electron Coulomb energy 11397 Una: neutral atom potential energy 11398 Unl: non-local potential energy 11399 Uxc0: exchange-correlation energy for alpha spin 11400 Uxc1: exchange-correlation energy for beta spin 11401 Ucore: core-core Coulomb energy 11402 Uhub: LDA+U energy 11403 Ucs: constraint energy for spin orientation 11404 Uzs: Zeeman term for spin magnetic moment 11405 Uzo: Zeeman term for orbital magnetic moment 11406 Uef: electric energy by electric field 11407 UvdW: semi-empirical vdW energy 11408 11409 (see also PRB 72, 045121(2005) for the energy contributions) 11410 11411 11412 11413 Chemical potential (Hartree) -0.234375000000 11414 11415*********************************************************** 11416*********************************************************** 11417 SCF history at MD=164 11418*********************************************************** 11419*********************************************************** 11420 11421 SCF= 1 NormRD= 1.000000000000 Uele= -102.102896350919 11422 SCF= 2 NormRD= 0.000051138854 Uele= -102.102893815532 11423 SCF= 3 NormRD= 0.000032039273 Uele= -102.102890197066 11424 SCF= 4 NormRD= 0.000130018136 Uele= -102.102903882428 11425 SCF= 5 NormRD= 0.000012148323 Uele= -102.102888134603 11426 SCF= 6 NormRD= 0.000014205521 Uele= -102.102888934499 11427 SCF= 7 NormRD= 0.000005575663 Uele= -102.102888393742 11428 SCF= 8 NormRD= 0.000002211221 Uele= -102.102889123086 11429 SCF= 9 NormRD= 0.000001625361 Uele= -102.102888784313 11430 SCF= 10 NormRD= 0.000000587560 Uele= -102.102888713465 11431 SCF= 11 NormRD= 0.000000115006 Uele= -102.102888835719 11432 SCF= 12 NormRD= 0.000000104482 Uele= -102.102888821806 11433 SCF= 13 NormRD= 0.000000021769 Uele= -102.102888844996 11434 SCF= 14 NormRD= 0.000000013104 Uele= -102.102888841587 11435 11436******************************************************* 11437 Total energy (Hartree) at MD =164 11438******************************************************* 11439 11440 Uele. -102.102888841587 11441 11442 Ukin. 238.732326123825 11443 UH0. -3932.295874087481 11444 UH1. 0.205047958156 11445 Una. -279.099726688587 11446 Unl. 29.755934657037 11447 Uxc0. -38.617179354310 11448 Uxc1. -38.617179354310 11449 Ucore. 3567.468575476518 11450 Uhub. 0.000000000000 11451 Ucs. 0.000000000000 11452 Uzs. 0.000000000000 11453 Uzo. 0.000000000000 11454 Uef. 0.000000000000 11455 UvdW 0.000000000000 11456 Utot. -452.468075269151 11457 11458 Note: 11459 11460 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11461 11462 Uene: band energy 11463 Ukin: kinetic energy 11464 UH0: electric part of screened Coulomb energy 11465 UH1: difference electron-electron Coulomb energy 11466 Una: neutral atom potential energy 11467 Unl: non-local potential energy 11468 Uxc0: exchange-correlation energy for alpha spin 11469 Uxc1: exchange-correlation energy for beta spin 11470 Ucore: core-core Coulomb energy 11471 Uhub: LDA+U energy 11472 Ucs: constraint energy for spin orientation 11473 Uzs: Zeeman term for spin magnetic moment 11474 Uzo: Zeeman term for orbital magnetic moment 11475 Uef: electric energy by electric field 11476 UvdW: semi-empirical vdW energy 11477 11478 (see also PRB 72, 045121(2005) for the energy contributions) 11479 11480 11481 11482 Chemical potential (Hartree) -0.234375000000 11483 11484*********************************************************** 11485*********************************************************** 11486 SCF history at MD=165 11487*********************************************************** 11488*********************************************************** 11489 11490 SCF= 1 NormRD= 1.000000000000 Uele= -102.102828266704 11491 SCF= 2 NormRD= 0.000099926562 Uele= -102.102804135084 11492 SCF= 3 NormRD= 0.000070657966 Uele= -102.102801022829 11493 SCF= 4 NormRD= 0.000219554954 Uele= -102.102748629225 11494 SCF= 5 NormRD= 0.000047489879 Uele= -102.102791456666 11495 SCF= 6 NormRD= 0.000028597756 Uele= -102.102779652481 11496 SCF= 7 NormRD= 0.000031449158 Uele= -102.102789168705 11497 SCF= 8 NormRD= 0.000002641249 Uele= -102.102782316250 11498 SCF= 9 NormRD= 0.000002885335 Uele= -102.102782511637 11499 SCF= 10 NormRD= 0.000001753557 Uele= -102.102783095827 11500 SCF= 11 NormRD= 0.000000415566 Uele= -102.102783044708 11501 SCF= 12 NormRD= 0.000000193617 Uele= -102.102783003594 11502 SCF= 13 NormRD= 0.000000091638 Uele= -102.102782903168 11503 SCF= 14 NormRD= 0.000000044407 Uele= -102.102782909051 11504 11505******************************************************* 11506 Total energy (Hartree) at MD =165 11507******************************************************* 11508 11509 Uele. -102.102782909051 11510 11511 Ukin. 238.732240979739 11512 UH0. -3932.296912856622 11513 UH1. 0.205048093921 11514 Una. -279.099648172538 11515 Unl. 29.755909884266 11516 Uxc0. -38.617182510256 11517 Uxc1. -38.617182510256 11518 Ucore. 3567.469651349425 11519 Uhub. 0.000000000000 11520 Ucs. 0.000000000000 11521 Uzs. 0.000000000000 11522 Uzo. 0.000000000000 11523 Uef. 0.000000000000 11524 UvdW 0.000000000000 11525 Utot. -452.468075742322 11526 11527 Note: 11528 11529 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11530 11531 Uene: band energy 11532 Ukin: kinetic energy 11533 UH0: electric part of screened Coulomb energy 11534 UH1: difference electron-electron Coulomb energy 11535 Una: neutral atom potential energy 11536 Unl: non-local potential energy 11537 Uxc0: exchange-correlation energy for alpha spin 11538 Uxc1: exchange-correlation energy for beta spin 11539 Ucore: core-core Coulomb energy 11540 Uhub: LDA+U energy 11541 Ucs: constraint energy for spin orientation 11542 Uzs: Zeeman term for spin magnetic moment 11543 Uzo: Zeeman term for orbital magnetic moment 11544 Uef: electric energy by electric field 11545 UvdW: semi-empirical vdW energy 11546 11547 (see also PRB 72, 045121(2005) for the energy contributions) 11548 11549 11550 11551 Chemical potential (Hartree) -0.234375000000 11552 11553*********************************************************** 11554*********************************************************** 11555 SCF history at MD=166 11556*********************************************************** 11557*********************************************************** 11558 11559 SCF= 1 NormRD= 1.000000000000 Uele= -102.102818666260 11560 SCF= 2 NormRD= 0.000083527952 Uele= -102.102800422309 11561 SCF= 3 NormRD= 0.000061527438 Uele= -102.102806108562 11562 SCF= 4 NormRD= 0.000174539632 Uele= -102.102755806498 11563 SCF= 5 NormRD= 0.000041347109 Uele= -102.102799458033 11564 SCF= 6 NormRD= 0.000015553972 Uele= -102.102794966107 11565 SCF= 7 NormRD= 0.000026538035 Uele= -102.102796525950 11566 SCF= 8 NormRD= 0.000001604666 Uele= -102.102793134209 11567 SCF= 9 NormRD= 0.000002559947 Uele= -102.102793688039 11568 SCF= 10 NormRD= 0.000001633027 Uele= -102.102793991573 11569 SCF= 11 NormRD= 0.000000363338 Uele= -102.102793999123 11570 11571******************************************************* 11572 Total energy (Hartree) at MD =166 11573******************************************************* 11574 11575 Uele. -102.102793999123 11576 11577 Ukin. 238.732215601171 11578 UH0. -3932.295387027139 11579 UH1. 0.205047377562 11580 Una. -279.099601982192 11581 Unl. 29.755918321903 11582 Uxc0. -38.617175492364 11583 Uxc1. -38.617175492364 11584 Ucore. 3567.468082998778 11585 Uhub. 0.000000000000 11586 Ucs. 0.000000000000 11587 Uzs. 0.000000000000 11588 Uzo. 0.000000000000 11589 Uef. 0.000000000000 11590 UvdW 0.000000000000 11591 Utot. -452.468075694647 11592 11593 Note: 11594 11595 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11596 11597 Uene: band energy 11598 Ukin: kinetic energy 11599 UH0: electric part of screened Coulomb energy 11600 UH1: difference electron-electron Coulomb energy 11601 Una: neutral atom potential energy 11602 Unl: non-local potential energy 11603 Uxc0: exchange-correlation energy for alpha spin 11604 Uxc1: exchange-correlation energy for beta spin 11605 Ucore: core-core Coulomb energy 11606 Uhub: LDA+U energy 11607 Ucs: constraint energy for spin orientation 11608 Uzs: Zeeman term for spin magnetic moment 11609 Uzo: Zeeman term for orbital magnetic moment 11610 Uef: electric energy by electric field 11611 UvdW: semi-empirical vdW energy 11612 11613 (see also PRB 72, 045121(2005) for the energy contributions) 11614 11615 11616 11617 Chemical potential (Hartree) -0.234375000000 11618 11619*********************************************************** 11620*********************************************************** 11621 SCF history at MD=167 11622*********************************************************** 11623*********************************************************** 11624 11625 SCF= 1 NormRD= 1.000000000000 Uele= -102.102933482729 11626 SCF= 2 NormRD= 0.000065133716 Uele= -102.102928753993 11627 SCF= 3 NormRD= 0.000042179676 Uele= -102.102925973269 11628 SCF= 4 NormRD= 0.000167919313 Uele= -102.102922334342 11629 SCF= 5 NormRD= 0.000011999553 Uele= -102.102923705123 11630 SCF= 6 NormRD= 0.000021572558 Uele= -102.102918509303 11631 SCF= 7 NormRD= 0.000012563681 Uele= -102.102924790052 11632 SCF= 8 NormRD= 0.000001583572 Uele= -102.102922217410 11633 SCF= 9 NormRD= 0.000002292925 Uele= -102.102922044335 11634 SCF= 10 NormRD= 0.000001211847 Uele= -102.102922360465 11635 SCF= 11 NormRD= 0.000000197300 Uele= -102.102922267981 11636 SCF= 12 NormRD= 0.000000087128 Uele= -102.102922279066 11637 SCF= 13 NormRD= 0.000000069612 Uele= -102.102922279982 11638 11639******************************************************* 11640 Total energy (Hartree) at MD =167 11641******************************************************* 11642 11643 Uele. -102.102922279982 11644 11645 Ukin. 238.732395419720 11646 UH0. -3932.296645821655 11647 UH1. 0.205048557941 11648 Una. -279.099811370977 11649 Unl. 29.755938172347 11650 Uxc0. -38.617183784024 11651 Uxc1. -38.617183784024 11652 Ucore. 3567.469367949687 11653 Uhub. 0.000000000000 11654 Ucs. 0.000000000000 11655 Uzs. 0.000000000000 11656 Uzo. 0.000000000000 11657 Uef. 0.000000000000 11658 UvdW 0.000000000000 11659 Utot. -452.468074660984 11660 11661 Note: 11662 11663 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11664 11665 Uene: band energy 11666 Ukin: kinetic energy 11667 UH0: electric part of screened Coulomb energy 11668 UH1: difference electron-electron Coulomb energy 11669 Una: neutral atom potential energy 11670 Unl: non-local potential energy 11671 Uxc0: exchange-correlation energy for alpha spin 11672 Uxc1: exchange-correlation energy for beta spin 11673 Ucore: core-core Coulomb energy 11674 Uhub: LDA+U energy 11675 Ucs: constraint energy for spin orientation 11676 Uzs: Zeeman term for spin magnetic moment 11677 Uzo: Zeeman term for orbital magnetic moment 11678 Uef: electric energy by electric field 11679 UvdW: semi-empirical vdW energy 11680 11681 (see also PRB 72, 045121(2005) for the energy contributions) 11682 11683 11684 11685 Chemical potential (Hartree) -0.234375000000 11686 11687*********************************************************** 11688*********************************************************** 11689 SCF history at MD=168 11690*********************************************************** 11691*********************************************************** 11692 11693 SCF= 1 NormRD= 1.000000000000 Uele= -102.102886997559 11694 SCF= 2 NormRD= 0.000071782208 Uele= -102.102867696083 11695 SCF= 3 NormRD= 0.000060896283 Uele= -102.102868150654 11696 SCF= 4 NormRD= 0.000108133938 Uele= -102.102837770461 11697 SCF= 5 NormRD= 0.000041920959 Uele= -102.102865944217 11698 SCF= 6 NormRD= 0.000023872564 Uele= -102.102853483504 11699 SCF= 7 NormRD= 0.000017459889 Uele= -102.102858422312 11700 SCF= 8 NormRD= 0.000001245080 Uele= -102.102855638815 11701 SCF= 9 NormRD= 0.000001922238 Uele= -102.102855849580 11702 SCF= 10 NormRD= 0.000000514222 Uele= -102.102856166252 11703 SCF= 11 NormRD= 0.000000226327 Uele= -102.102856135882 11704 SCF= 12 NormRD= 0.000000133307 Uele= -102.102856092509 11705 SCF= 13 NormRD= 0.000000040995 Uele= -102.102856047949 11706 SCF= 14 NormRD= 0.000000016553 Uele= -102.102856050002 11707 11708******************************************************* 11709 Total energy (Hartree) at MD =168 11710******************************************************* 11711 11712 Uele. -102.102856050002 11713 11714 Ukin. 238.732345515349 11715 UH0. -3932.296184588707 11716 UH1. 0.205048303706 11717 Una. -279.099769845451 11718 Unl. 29.755931111986 11719 Uxc0. -38.617183452407 11720 Uxc1. -38.617183452407 11721 Ucore. 3567.468921414640 11722 Uhub. 0.000000000000 11723 Ucs. 0.000000000000 11724 Uzs. 0.000000000000 11725 Uzo. 0.000000000000 11726 Uef. 0.000000000000 11727 UvdW 0.000000000000 11728 Utot. -452.468074993291 11729 11730 Note: 11731 11732 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11733 11734 Uene: band energy 11735 Ukin: kinetic energy 11736 UH0: electric part of screened Coulomb energy 11737 UH1: difference electron-electron Coulomb energy 11738 Una: neutral atom potential energy 11739 Unl: non-local potential energy 11740 Uxc0: exchange-correlation energy for alpha spin 11741 Uxc1: exchange-correlation energy for beta spin 11742 Ucore: core-core Coulomb energy 11743 Uhub: LDA+U energy 11744 Ucs: constraint energy for spin orientation 11745 Uzs: Zeeman term for spin magnetic moment 11746 Uzo: Zeeman term for orbital magnetic moment 11747 Uef: electric energy by electric field 11748 UvdW: semi-empirical vdW energy 11749 11750 (see also PRB 72, 045121(2005) for the energy contributions) 11751 11752 11753 11754 Chemical potential (Hartree) -0.234375000000 11755 11756*********************************************************** 11757*********************************************************** 11758 SCF history at MD=169 11759*********************************************************** 11760*********************************************************** 11761 11762 SCF= 1 NormRD= 1.000000000000 Uele= -102.102632734577 11763 SCF= 2 NormRD= 0.000088097404 Uele= -102.102682691666 11764 SCF= 3 NormRD= 0.000089994896 Uele= -102.102673100208 11765 SCF= 4 NormRD= 0.000099758271 Uele= -102.102744336447 11766 SCF= 5 NormRD= 0.000060027111 Uele= -102.102694079642 11767 SCF= 6 NormRD= 0.000016621284 Uele= -102.102699112511 11768 SCF= 7 NormRD= 0.000026913666 Uele= -102.102701950631 11769 SCF= 8 NormRD= 0.000002610326 Uele= -102.102706626031 11770 SCF= 9 NormRD= 0.000002793586 Uele= -102.102706246454 11771 SCF= 10 NormRD= 0.000001784038 Uele= -102.102705435198 11772 SCF= 11 NormRD= 0.000000362748 Uele= -102.102705381723 11773 SCF= 12 NormRD= 0.000000198029 Uele= -102.102705433128 11774 SCF= 13 NormRD= 0.000000050759 Uele= -102.102705522200 11775 SCF= 14 NormRD= 0.000000025374 Uele= -102.102705520792 11776 11777******************************************************* 11778 Total energy (Hartree) at MD =169 11779******************************************************* 11780 11781 Uele. -102.102705520792 11782 11783 Ukin. 238.732193678586 11784 UH0. -3932.295049279630 11785 UH1. 0.205047474861 11786 Una. -279.099604835347 11787 Unl. 29.755910800771 11788 Uxc0. -38.617177410975 11789 Uxc1. -38.617177410975 11790 Ucore. 3567.467781017828 11791 Uhub. 0.000000000000 11792 Ucs. 0.000000000000 11793 Uzs. 0.000000000000 11794 Uzo. 0.000000000000 11795 Uef. 0.000000000000 11796 UvdW 0.000000000000 11797 Utot. -452.468075964880 11798 11799 Note: 11800 11801 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11802 11803 Uene: band energy 11804 Ukin: kinetic energy 11805 UH0: electric part of screened Coulomb energy 11806 UH1: difference electron-electron Coulomb energy 11807 Una: neutral atom potential energy 11808 Unl: non-local potential energy 11809 Uxc0: exchange-correlation energy for alpha spin 11810 Uxc1: exchange-correlation energy for beta spin 11811 Ucore: core-core Coulomb energy 11812 Uhub: LDA+U energy 11813 Ucs: constraint energy for spin orientation 11814 Uzs: Zeeman term for spin magnetic moment 11815 Uzo: Zeeman term for orbital magnetic moment 11816 Uef: electric energy by electric field 11817 UvdW: semi-empirical vdW energy 11818 11819 (see also PRB 72, 045121(2005) for the energy contributions) 11820 11821 11822 11823 Chemical potential (Hartree) -0.234375000000 11824 11825*********************************************************** 11826*********************************************************** 11827 SCF history at MD=170 11828*********************************************************** 11829*********************************************************** 11830 11831 SCF= 1 NormRD= 1.000000000000 Uele= -102.102660462531 11832 SCF= 2 NormRD= 0.000072613233 Uele= -102.102693000814 11833 SCF= 3 NormRD= 0.000067702970 Uele= -102.102684199711 11834 SCF= 4 NormRD= 0.000097130716 Uele= -102.102741028646 11835 SCF= 5 NormRD= 0.000054691677 Uele= -102.102699118629 11836 SCF= 6 NormRD= 0.000009614127 Uele= -102.102701944995 11837 SCF= 7 NormRD= 0.000020792045 Uele= -102.102707704726 11838 SCF= 8 NormRD= 0.000003329354 Uele= -102.102708079705 11839 SCF= 9 NormRD= 0.000002062303 Uele= -102.102707937017 11840 SCF= 10 NormRD= 0.000001195827 Uele= -102.102707124758 11841 SCF= 11 NormRD= 0.000000434302 Uele= -102.102707071177 11842 SCF= 12 NormRD= 0.000000162613 Uele= -102.102707097806 11843 SCF= 13 NormRD= 0.000000096491 Uele= -102.102707160439 11844 SCF= 14 NormRD= 0.000000018956 Uele= -102.102707180546 11845 SCF= 15 NormRD= 0.000000022454 Uele= -102.102707178798 11846 11847******************************************************* 11848 Total energy (Hartree) at MD =170 11849******************************************************* 11850 11851 Uele. -102.102707178798 11852 11853 Ukin. 238.732183135346 11854 UH0. -3932.294902927732 11855 UH1. 0.205047345441 11856 Una. -279.099591273385 11857 Unl. 29.755909511063 11858 Uxc0. -38.617176944741 11859 Uxc1. -38.617176944741 11860 Ucore. 3567.467632031096 11861 Uhub. 0.000000000000 11862 Ucs. 0.000000000000 11863 Uzs. 0.000000000000 11864 Uzo. 0.000000000000 11865 Uef. 0.000000000000 11866 UvdW 0.000000000000 11867 Utot. -452.468076067652 11868 11869 Note: 11870 11871 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11872 11873 Uene: band energy 11874 Ukin: kinetic energy 11875 UH0: electric part of screened Coulomb energy 11876 UH1: difference electron-electron Coulomb energy 11877 Una: neutral atom potential energy 11878 Unl: non-local potential energy 11879 Uxc0: exchange-correlation energy for alpha spin 11880 Uxc1: exchange-correlation energy for beta spin 11881 Ucore: core-core Coulomb energy 11882 Uhub: LDA+U energy 11883 Ucs: constraint energy for spin orientation 11884 Uzs: Zeeman term for spin magnetic moment 11885 Uzo: Zeeman term for orbital magnetic moment 11886 Uef: electric energy by electric field 11887 UvdW: semi-empirical vdW energy 11888 11889 (see also PRB 72, 045121(2005) for the energy contributions) 11890 11891 11892 11893 Chemical potential (Hartree) -0.234375000000 11894 11895*********************************************************** 11896*********************************************************** 11897 SCF history at MD=171 11898*********************************************************** 11899*********************************************************** 11900 11901 SCF= 1 NormRD= 1.000000000000 Uele= -102.102783013744 11902 SCF= 2 NormRD= 0.000091606931 Uele= -102.102814280397 11903 SCF= 3 NormRD= 0.000102318723 Uele= -102.102792313919 11904 SCF= 4 NormRD= 0.000065716477 Uele= -102.102830514278 11905 SCF= 5 NormRD= 0.000058192957 Uele= -102.102807454496 11906 SCF= 6 NormRD= 0.000023029577 Uele= -102.102810851171 11907 SCF= 7 NormRD= 0.000022312444 Uele= -102.102808787051 11908 SCF= 8 NormRD= 0.000006085193 Uele= -102.102813584016 11909 SCF= 9 NormRD= 0.000001415564 Uele= -102.102813245513 11910 SCF= 10 NormRD= 0.000002345390 Uele= -102.102812723667 11911 SCF= 11 NormRD= 0.000000627091 Uele= -102.102812564681 11912 SCF= 12 NormRD= 0.000000095739 Uele= -102.102812528595 11913 SCF= 13 NormRD= 0.000000062901 Uele= -102.102812627224 11914 SCF= 14 NormRD= 0.000000016358 Uele= -102.102812630325 11915 11916******************************************************* 11917 Total energy (Hartree) at MD =171 11918******************************************************* 11919 11920 Uele. -102.102812630325 11921 11922 Ukin. 238.732288393993 11923 UH0. -3932.295926500678 11924 UH1. 0.205047993446 11925 Una. -279.099688740620 11926 Unl. 29.755925208028 11927 Uxc0. -38.617177753964 11928 Uxc1. -38.617177753964 11929 Ucore. 3567.468634351527 11930 Uhub. 0.000000000000 11931 Ucs. 0.000000000000 11932 Uzs. 0.000000000000 11933 Uzo. 0.000000000000 11934 Uef. 0.000000000000 11935 UvdW 0.000000000000 11936 Utot. -452.468074802232 11937 11938 Note: 11939 11940 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11941 11942 Uene: band energy 11943 Ukin: kinetic energy 11944 UH0: electric part of screened Coulomb energy 11945 UH1: difference electron-electron Coulomb energy 11946 Una: neutral atom potential energy 11947 Unl: non-local potential energy 11948 Uxc0: exchange-correlation energy for alpha spin 11949 Uxc1: exchange-correlation energy for beta spin 11950 Ucore: core-core Coulomb energy 11951 Uhub: LDA+U energy 11952 Ucs: constraint energy for spin orientation 11953 Uzs: Zeeman term for spin magnetic moment 11954 Uzo: Zeeman term for orbital magnetic moment 11955 Uef: electric energy by electric field 11956 UvdW: semi-empirical vdW energy 11957 11958 (see also PRB 72, 045121(2005) for the energy contributions) 11959 11960 11961 11962 Chemical potential (Hartree) -0.234375000000 11963 11964*********************************************************** 11965*********************************************************** 11966 SCF history at MD=172 11967*********************************************************** 11968*********************************************************** 11969 11970 SCF= 1 NormRD= 1.000000000000 Uele= -102.102674222309 11971 SCF= 2 NormRD= 0.000092086427 Uele= -102.102697632174 11972 SCF= 3 NormRD= 0.000102466068 Uele= -102.102674906977 11973 SCF= 4 NormRD= 0.000064607884 Uele= -102.102706816785 11974 SCF= 5 NormRD= 0.000063277472 Uele= -102.102686763976 11975 SCF= 6 NormRD= 0.000020220845 Uele= -102.102691266663 11976 SCF= 7 NormRD= 0.000024984529 Uele= -102.102687564360 11977 SCF= 8 NormRD= 0.000006570228 Uele= -102.102692575507 11978 SCF= 9 NormRD= 0.000001230018 Uele= -102.102692039433 11979 SCF= 10 NormRD= 0.000002620191 Uele= -102.102691522345 11980 SCF= 11 NormRD= 0.000000307283 Uele= -102.102691465302 11981 SCF= 12 NormRD= 0.000000107167 Uele= -102.102691490521 11982 SCF= 13 NormRD= 0.000000088138 Uele= -102.102691565753 11983 SCF= 14 NormRD= 0.000000019173 Uele= -102.102691578726 11984 SCF= 15 NormRD= 0.000000026153 Uele= -102.102691572895 11985 11986******************************************************* 11987 Total energy (Hartree) at MD =172 11988******************************************************* 11989 11990 Uele. -102.102691572895 11991 11992 Ukin. 238.732177808686 11993 UH0. -3932.294979733538 11994 UH1. 0.205047401826 11995 Una. -279.099577330741 11996 Unl. 29.755908875027 11997 Uxc0. -38.617174634741 11998 Uxc1. -38.617174634741 11999 Ucore. 3567.467696432791 12000 Uhub. 0.000000000000 12001 Ucs. 0.000000000000 12002 Uzs. 0.000000000000 12003 Uzo. 0.000000000000 12004 Uef. 0.000000000000 12005 UvdW 0.000000000000 12006 Utot. -452.468075815430 12007 12008 Note: 12009 12010 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12011 12012 Uene: band energy 12013 Ukin: kinetic energy 12014 UH0: electric part of screened Coulomb energy 12015 UH1: difference electron-electron Coulomb energy 12016 Una: neutral atom potential energy 12017 Unl: non-local potential energy 12018 Uxc0: exchange-correlation energy for alpha spin 12019 Uxc1: exchange-correlation energy for beta spin 12020 Ucore: core-core Coulomb energy 12021 Uhub: LDA+U energy 12022 Ucs: constraint energy for spin orientation 12023 Uzs: Zeeman term for spin magnetic moment 12024 Uzo: Zeeman term for orbital magnetic moment 12025 Uef: electric energy by electric field 12026 UvdW: semi-empirical vdW energy 12027 12028 (see also PRB 72, 045121(2005) for the energy contributions) 12029 12030 12031 12032 Chemical potential (Hartree) -0.234375000000 12033 12034*********************************************************** 12035*********************************************************** 12036 SCF history at MD=173 12037*********************************************************** 12038*********************************************************** 12039 12040 SCF= 1 NormRD= 1.000000000000 Uele= -102.102731150497 12041 SCF= 2 NormRD= 0.000054561549 Uele= -102.102728849833 12042 SCF= 3 NormRD= 0.000034498104 Uele= -102.102730291053 12043 SCF= 4 NormRD= 0.000123482252 Uele= -102.102716514594 12044 SCF= 5 NormRD= 0.000036101463 Uele= -102.102734928003 12045 SCF= 6 NormRD= 0.000012288725 Uele= -102.102727011553 12046 SCF= 7 NormRD= 0.000016144017 Uele= -102.102732078903 12047 SCF= 8 NormRD= 0.000004857028 Uele= -102.102728546266 12048 SCF= 9 NormRD= 0.000000856425 Uele= -102.102729044468 12049 SCF= 10 NormRD= 0.000000484639 Uele= -102.102729099873 12050 SCF= 11 NormRD= 0.000000055579 Uele= -102.102729100176 12051 12052******************************************************* 12053 Total energy (Hartree) at MD =173 12054******************************************************* 12055 12056 Uele. -102.102729100176 12057 12058 Ukin. 238.732212722535 12059 UH0. -3932.295077000296 12060 UH1. 0.205047548906 12061 Una. -279.099613224251 12062 Unl. 29.755914954041 12063 Uxc0. -38.617174948099 12064 Uxc1. -38.617174948099 12065 Ucore. 3567.467789633565 12066 Uhub. 0.000000000000 12067 Ucs. 0.000000000000 12068 Uzs. 0.000000000000 12069 Uzo. 0.000000000000 12070 Uef. 0.000000000000 12071 UvdW 0.000000000000 12072 Utot. -452.468075261697 12073 12074 Note: 12075 12076 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12077 12078 Uene: band energy 12079 Ukin: kinetic energy 12080 UH0: electric part of screened Coulomb energy 12081 UH1: difference electron-electron Coulomb energy 12082 Una: neutral atom potential energy 12083 Unl: non-local potential energy 12084 Uxc0: exchange-correlation energy for alpha spin 12085 Uxc1: exchange-correlation energy for beta spin 12086 Ucore: core-core Coulomb energy 12087 Uhub: LDA+U energy 12088 Ucs: constraint energy for spin orientation 12089 Uzs: Zeeman term for spin magnetic moment 12090 Uzo: Zeeman term for orbital magnetic moment 12091 Uef: electric energy by electric field 12092 UvdW: semi-empirical vdW energy 12093 12094 (see also PRB 72, 045121(2005) for the energy contributions) 12095 12096 12097 12098 Chemical potential (Hartree) -0.234375000000 12099 12100*********************************************************** 12101*********************************************************** 12102 SCF history at MD=174 12103*********************************************************** 12104*********************************************************** 12105 12106 SCF= 1 NormRD= 1.000000000000 Uele= -102.102660745934 12107 SCF= 2 NormRD= 0.000791609454 Uele= -102.102480561184 12108 SCF= 3 NormRD= 0.001178964859 Uele= -102.102880559309 12109 SCF= 4 NormRD= 0.000098501892 Uele= -102.102693440386 12110 SCF= 5 NormRD= 0.000062129980 Uele= -102.102704739050 12111 SCF= 6 NormRD= 0.000026126037 Uele= -102.102684329116 12112 SCF= 7 NormRD= 0.000016659293 Uele= -102.102686736435 12113 SCF= 8 NormRD= 0.000012629384 Uele= -102.102694606564 12114 SCF= 9 NormRD= 0.000001854102 Uele= -102.102695361606 12115 SCF= 10 NormRD= 0.000002508634 Uele= -102.102694457741 12116 SCF= 11 NormRD= 0.000000900044 Uele= -102.102694127431 12117 SCF= 12 NormRD= 0.000000127428 Uele= -102.102694098403 12118 SCF= 13 NormRD= 0.000000070198 Uele= -102.102694152716 12119 SCF= 14 NormRD= 0.000000030018 Uele= -102.102694152083 12120 12121******************************************************* 12122 Total energy (Hartree) at MD =174 12123******************************************************* 12124 12125 Uele. -102.102694152083 12126 12127 Ukin. 238.732137862300 12128 UH0. -3932.294234389122 12129 UH1. 0.205046982251 12130 Una. -279.099510960120 12131 Unl. 29.755907280869 12132 Uxc0. -38.617168001657 12133 Uxc1. -38.617168001657 12134 Ucore. 3567.466913793947 12135 Uhub. 0.000000000000 12136 Ucs. 0.000000000000 12137 Uzs. 0.000000000000 12138 Uzo. 0.000000000000 12139 Uef. 0.000000000000 12140 UvdW 0.000000000000 12141 Utot. -452.468075433189 12142 12143 Note: 12144 12145 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12146 12147 Uene: band energy 12148 Ukin: kinetic energy 12149 UH0: electric part of screened Coulomb energy 12150 UH1: difference electron-electron Coulomb energy 12151 Una: neutral atom potential energy 12152 Unl: non-local potential energy 12153 Uxc0: exchange-correlation energy for alpha spin 12154 Uxc1: exchange-correlation energy for beta spin 12155 Ucore: core-core Coulomb energy 12156 Uhub: LDA+U energy 12157 Ucs: constraint energy for spin orientation 12158 Uzs: Zeeman term for spin magnetic moment 12159 Uzo: Zeeman term for orbital magnetic moment 12160 Uef: electric energy by electric field 12161 UvdW: semi-empirical vdW energy 12162 12163 (see also PRB 72, 045121(2005) for the energy contributions) 12164 12165 12166 12167 Chemical potential (Hartree) -0.234375000000 12168 12169*********************************************************** 12170*********************************************************** 12171 SCF history at MD=175 12172*********************************************************** 12173*********************************************************** 12174 12175 SCF= 1 NormRD= 1.000000000000 Uele= -102.102616497737 12176 SCF= 2 NormRD= 0.000133447802 Uele= -102.102596664091 12177 SCF= 3 NormRD= 0.000190722928 Uele= -102.102664933699 12178 SCF= 4 NormRD= 0.000023349543 Uele= -102.102639547279 12179 SCF= 5 NormRD= 0.000046560425 Uele= -102.102640519357 12180 SCF= 6 NormRD= 0.000014973393 Uele= -102.102636402498 12181 SCF= 7 NormRD= 0.000013108755 Uele= -102.102637591890 12182 SCF= 8 NormRD= 0.000004992037 Uele= -102.102639245088 12183 SCF= 9 NormRD= 0.000001426735 Uele= -102.102639393804 12184 SCF= 10 NormRD= 0.000001281584 Uele= -102.102639174666 12185 SCF= 11 NormRD= 0.000000737915 Uele= -102.102639007972 12186 SCF= 12 NormRD= 0.000000086904 Uele= -102.102638976415 12187 SCF= 13 NormRD= 0.000000061012 Uele= -102.102638994429 12188 SCF= 14 NormRD= 0.000000014186 Uele= -102.102639023636 12189 SCF= 15 NormRD= 0.000000020971 Uele= -102.102639020115 12190 12191******************************************************* 12192 Total energy (Hartree) at MD =175 12193******************************************************* 12194 12195 Uele. -102.102639020115 12196 12197 Ukin. 238.731964482747 12198 UH0. -3932.292458782060 12199 UH1. 0.205045632395 12200 Una. -279.099264522222 12201 Unl. 29.755895069706 12202 Uxc0. -38.617150403847 12203 Uxc1. -38.617150403847 12204 Ucore. 3567.465043001573 12205 Uhub. 0.000000000000 12206 Ucs. 0.000000000000 12207 Uzs. 0.000000000000 12208 Uzo. 0.000000000000 12209 Uef. 0.000000000000 12210 UvdW 0.000000000000 12211 Utot. -452.468075925556 12212 12213 Note: 12214 12215 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12216 12217 Uene: band energy 12218 Ukin: kinetic energy 12219 UH0: electric part of screened Coulomb energy 12220 UH1: difference electron-electron Coulomb energy 12221 Una: neutral atom potential energy 12222 Unl: non-local potential energy 12223 Uxc0: exchange-correlation energy for alpha spin 12224 Uxc1: exchange-correlation energy for beta spin 12225 Ucore: core-core Coulomb energy 12226 Uhub: LDA+U energy 12227 Ucs: constraint energy for spin orientation 12228 Uzs: Zeeman term for spin magnetic moment 12229 Uzo: Zeeman term for orbital magnetic moment 12230 Uef: electric energy by electric field 12231 UvdW: semi-empirical vdW energy 12232 12233 (see also PRB 72, 045121(2005) for the energy contributions) 12234 12235 12236 12237 Chemical potential (Hartree) -0.234375000000 12238 12239*********************************************************** 12240*********************************************************** 12241 SCF history at MD=176 12242*********************************************************** 12243*********************************************************** 12244 12245 SCF= 1 NormRD= 1.000000000000 Uele= -102.102347949639 12246 SCF= 2 NormRD= 0.001058689401 Uele= -102.102485732997 12247 SCF= 3 NormRD= 0.000667708582 Uele= -102.102486961940 12248 SCF= 4 NormRD= 0.001908273482 Uele= -102.102805099757 12249 SCF= 5 NormRD= 0.000693142037 Uele= -102.102494271000 12250 SCF= 6 NormRD= 0.000169565781 Uele= -102.102533892591 12251 SCF= 7 NormRD= 0.000163096031 Uele= -102.102530736465 12252 SCF= 8 NormRD= 0.000060538505 Uele= -102.102567553894 12253 SCF= 9 NormRD= 0.000019177325 Uele= -102.102551764513 12254 SCF= 10 NormRD= 0.000005339618 Uele= -102.102548027074 12255 SCF= 11 NormRD= 0.000002379884 Uele= -102.102548153817 12256 SCF= 12 NormRD= 0.000003749399 Uele= -102.102549111867 12257 SCF= 13 NormRD= 0.000000502958 Uele= -102.102549546217 12258 SCF= 14 NormRD= 0.000000260653 Uele= -102.102549428649 12259 SCF= 15 NormRD= 0.000000071290 Uele= -102.102549263951 12260 SCF= 16 NormRD= 0.000000102718 Uele= -102.102549267456 12261 12262******************************************************* 12263 Total energy (Hartree) at MD =176 12264******************************************************* 12265 12266 Uele. -102.102549267456 12267 12268 Ukin. 238.731506176619 12269 UH0. -3932.288203970097 12270 UH1. 0.205041897659 12271 Una. -279.098575060900 12272 Unl. 29.755862878603 12273 Uxc0. -38.617099229950 12274 Uxc1. -38.617099229950 12275 Ucore. 3567.460490398452 12276 Uhub. 0.000000000000 12277 Ucs. 0.000000000000 12278 Uzs. 0.000000000000 12279 Uzo. 0.000000000000 12280 Uef. 0.000000000000 12281 UvdW 0.000000000000 12282 Utot. -452.468076139563 12283 12284 Note: 12285 12286 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12287 12288 Uene: band energy 12289 Ukin: kinetic energy 12290 UH0: electric part of screened Coulomb energy 12291 UH1: difference electron-electron Coulomb energy 12292 Una: neutral atom potential energy 12293 Unl: non-local potential energy 12294 Uxc0: exchange-correlation energy for alpha spin 12295 Uxc1: exchange-correlation energy for beta spin 12296 Ucore: core-core Coulomb energy 12297 Uhub: LDA+U energy 12298 Ucs: constraint energy for spin orientation 12299 Uzs: Zeeman term for spin magnetic moment 12300 Uzo: Zeeman term for orbital magnetic moment 12301 Uef: electric energy by electric field 12302 UvdW: semi-empirical vdW energy 12303 12304 (see also PRB 72, 045121(2005) for the energy contributions) 12305 12306 12307 12308 Chemical potential (Hartree) -0.234375000000 12309 12310*********************************************************** 12311*********************************************************** 12312 SCF history at MD=177 12313*********************************************************** 12314*********************************************************** 12315 12316 SCF= 1 NormRD= 1.000000000000 Uele= -102.102517148694 12317 SCF= 2 NormRD= 0.000089003347 Uele= -102.102530843105 12318 SCF= 3 NormRD= 0.000111767871 Uele= -102.102493710021 12319 SCF= 4 NormRD= 0.000044619913 Uele= -102.102511998667 12320 SCF= 5 NormRD= 0.000064600287 Uele= -102.102507650514 12321 SCF= 6 NormRD= 0.000009959655 Uele= -102.102509073696 12322 SCF= 7 NormRD= 0.000019624977 Uele= -102.102509617853 12323 SCF= 8 NormRD= 0.000006706341 Uele= -102.102507942802 12324 SCF= 9 NormRD= 0.000002012923 Uele= -102.102507691942 12325 SCF= 10 NormRD= 0.000001718773 Uele= -102.102508044111 12326 SCF= 11 NormRD= 0.000000949267 Uele= -102.102508211482 12327 SCF= 12 NormRD= 0.000000065260 Uele= -102.102508219636 12328 12329******************************************************* 12330 Total energy (Hartree) at MD =177 12331******************************************************* 12332 12333 Uele. -102.102508219636 12334 12335 Ukin. 238.731443213732 12336 UH0. -3932.287542757715 12337 UH1. 0.205041462136 12338 Una. -279.098498649199 12339 Unl. 29.755857521568 12340 Uxc0. -38.617095043946 12341 Uxc1. -38.617095043946 12342 Ucore. 3567.459812512363 12343 Uhub. 0.000000000000 12344 Ucs. 0.000000000000 12345 Uzs. 0.000000000000 12346 Uzo. 0.000000000000 12347 Uef. 0.000000000000 12348 UvdW 0.000000000000 12349 Utot. -452.468076785006 12350 12351 Note: 12352 12353 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12354 12355 Uene: band energy 12356 Ukin: kinetic energy 12357 UH0: electric part of screened Coulomb energy 12358 UH1: difference electron-electron Coulomb energy 12359 Una: neutral atom potential energy 12360 Unl: non-local potential energy 12361 Uxc0: exchange-correlation energy for alpha spin 12362 Uxc1: exchange-correlation energy for beta spin 12363 Ucore: core-core Coulomb energy 12364 Uhub: LDA+U energy 12365 Ucs: constraint energy for spin orientation 12366 Uzs: Zeeman term for spin magnetic moment 12367 Uzo: Zeeman term for orbital magnetic moment 12368 Uef: electric energy by electric field 12369 UvdW: semi-empirical vdW energy 12370 12371 (see also PRB 72, 045121(2005) for the energy contributions) 12372 12373 12374 12375 Chemical potential (Hartree) -0.234375000000 12376 12377*********************************************************** 12378*********************************************************** 12379 SCF history at MD=178 12380*********************************************************** 12381*********************************************************** 12382 12383 SCF= 1 NormRD= 1.000000000000 Uele= -102.102657040457 12384 SCF= 2 NormRD= 0.000071669156 Uele= -102.102658310060 12385 SCF= 3 NormRD= 0.000075025842 Uele= -102.102642674160 12386 SCF= 4 NormRD= 0.000065368721 Uele= -102.102647759219 12387 SCF= 5 NormRD= 0.000056058450 Uele= -102.102644097418 12388 SCF= 6 NormRD= 0.000014425459 Uele= -102.102648338486 12389 SCF= 7 NormRD= 0.000017722733 Uele= -102.102641743466 12390 SCF= 8 NormRD= 0.000002886431 Uele= -102.102644835964 12391 SCF= 9 NormRD= 0.000001161036 Uele= -102.102644532840 12392 SCF= 10 NormRD= 0.000001595880 Uele= -102.102644824869 12393 SCF= 11 NormRD= 0.000000181080 Uele= -102.102644904264 12394 SCF= 12 NormRD= 0.000000140398 Uele= -102.102644859868 12395 SCF= 13 NormRD= 0.000000056092 Uele= -102.102644820609 12396 SCF= 14 NormRD= 0.000000019459 Uele= -102.102644823173 12397 12398******************************************************* 12399 Total energy (Hartree) at MD =178 12400******************************************************* 12401 12402 Uele. -102.102644823173 12403 12404 Ukin. 238.731686941547 12405 UH0. -3932.290136546999 12406 UH1. 0.205043199836 12407 Una. -279.098812396387 12408 Unl. 29.755880004138 12409 Uxc0. -38.617114188875 12410 Uxc1. -38.617114188875 12411 Ucore. 3567.462492011885 12412 Uhub. 0.000000000000 12413 Ucs. 0.000000000000 12414 Uzs. 0.000000000000 12415 Uzo. 0.000000000000 12416 Uef. 0.000000000000 12417 UvdW 0.000000000000 12418 Utot. -452.468075163729 12419 12420 Note: 12421 12422 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12423 12424 Uene: band energy 12425 Ukin: kinetic energy 12426 UH0: electric part of screened Coulomb energy 12427 UH1: difference electron-electron Coulomb energy 12428 Una: neutral atom potential energy 12429 Unl: non-local potential energy 12430 Uxc0: exchange-correlation energy for alpha spin 12431 Uxc1: exchange-correlation energy for beta spin 12432 Ucore: core-core Coulomb energy 12433 Uhub: LDA+U energy 12434 Ucs: constraint energy for spin orientation 12435 Uzs: Zeeman term for spin magnetic moment 12436 Uzo: Zeeman term for orbital magnetic moment 12437 Uef: electric energy by electric field 12438 UvdW: semi-empirical vdW energy 12439 12440 (see also PRB 72, 045121(2005) for the energy contributions) 12441 12442 12443 12444 Chemical potential (Hartree) -0.234375000000 12445 12446*********************************************************** 12447*********************************************************** 12448 SCF history at MD=179 12449*********************************************************** 12450*********************************************************** 12451 12452 SCF= 1 NormRD= 1.000000000000 Uele= -102.102266352583 12453 SCF= 2 NormRD= 0.005245717580 Uele= -102.103615877164 12454 SCF= 3 NormRD= 0.007816012572 Uele= -102.101030945239 12455 SCF= 4 NormRD= 0.000663889259 Uele= -102.102379538718 12456 SCF= 5 NormRD= 0.000163574815 Uele= -102.102338150876 12457 SCF= 6 NormRD= 0.000136096747 Uele= -102.102372914450 12458 SCF= 7 NormRD= 0.000034723046 Uele= -102.102370540048 12459 SCF= 8 NormRD= 0.000010940080 Uele= -102.102338016360 12460 SCF= 9 NormRD= 0.000011949177 Uele= -102.102339484291 12461 SCF= 10 NormRD= 0.000002085083 Uele= -102.102342347710 12462 SCF= 11 NormRD= 0.000000846329 Uele= -102.102342561079 12463 SCF= 12 NormRD= 0.000001210181 Uele= -102.102342545509 12464 SCF= 13 NormRD= 0.000000222356 Uele= -102.102342508535 12465 SCF= 14 NormRD= 0.000000045710 Uele= -102.102342505551 12466 12467******************************************************* 12468 Total energy (Hartree) at MD =179 12469******************************************************* 12470 12471 Uele. -102.102342505551 12472 12473 Ukin. 238.731088850169 12474 UH0. -3932.284101375172 12475 UH1. 0.205038898916 12476 Una. -279.098016698496 12477 Unl. 29.755824455831 12478 Uxc0. -38.617063743487 12479 Uxc1. -38.617063743487 12480 Ucore. 3567.456215687667 12481 Uhub. 0.000000000000 12482 Ucs. 0.000000000000 12483 Uzs. 0.000000000000 12484 Uzo. 0.000000000000 12485 Uef. 0.000000000000 12486 UvdW 0.000000000000 12487 Utot. -452.468077668059 12488 12489 Note: 12490 12491 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12492 12493 Uene: band energy 12494 Ukin: kinetic energy 12495 UH0: electric part of screened Coulomb energy 12496 UH1: difference electron-electron Coulomb energy 12497 Una: neutral atom potential energy 12498 Unl: non-local potential energy 12499 Uxc0: exchange-correlation energy for alpha spin 12500 Uxc1: exchange-correlation energy for beta spin 12501 Ucore: core-core Coulomb energy 12502 Uhub: LDA+U energy 12503 Ucs: constraint energy for spin orientation 12504 Uzs: Zeeman term for spin magnetic moment 12505 Uzo: Zeeman term for orbital magnetic moment 12506 Uef: electric energy by electric field 12507 UvdW: semi-empirical vdW energy 12508 12509 (see also PRB 72, 045121(2005) for the energy contributions) 12510 12511 12512 12513 Chemical potential (Hartree) -0.234375000000 12514 12515*********************************************************** 12516*********************************************************** 12517 SCF history at MD=180 12518*********************************************************** 12519*********************************************************** 12520 12521 SCF= 1 NormRD= 1.000000000000 Uele= -102.102400324124 12522 SCF= 2 NormRD= 0.003013414474 Uele= -102.103192131230 12523 SCF= 3 NormRD= 0.004488817511 Uele= -102.101715466601 12524 SCF= 4 NormRD= 0.000398384074 Uele= -102.102499818067 12525 SCF= 5 NormRD= 0.000090448543 Uele= -102.102476055038 12526 SCF= 6 NormRD= 0.000093896982 Uele= -102.102495415491 12527 SCF= 7 NormRD= 0.000024996519 Uele= -102.102494420205 12528 SCF= 8 NormRD= 0.000022366061 Uele= -102.102474259419 12529 SCF= 9 NormRD= 0.000004608935 Uele= -102.102473209179 12530 SCF= 10 NormRD= 0.000003832404 Uele= -102.102475344186 12531 SCF= 11 NormRD= 0.000000742044 Uele= -102.102475564801 12532 SCF= 12 NormRD= 0.000000465903 Uele= -102.102475479153 12533 SCF= 13 NormRD= 0.000000083468 Uele= -102.102475363933 12534 SCF= 14 NormRD= 0.000000050068 Uele= -102.102475364659 12535 12536******************************************************* 12537 Total energy (Hartree) at MD =180 12538******************************************************* 12539 12540 Uele. -102.102475364659 12541 12542 Ukin. 238.731375842004 12543 UH0. -3932.287173802366 12544 UH1. 0.205040996621 12545 Una. -279.098414165363 12546 Unl. 29.755847622138 12547 Uxc0. -38.617090966620 12548 Uxc1. -38.617090966620 12549 Ucore. 3567.459428439134 12550 Uhub. 0.000000000000 12551 Ucs. 0.000000000000 12552 Uzs. 0.000000000000 12553 Uzo. 0.000000000000 12554 Uef. 0.000000000000 12555 UvdW 0.000000000000 12556 Utot. -452.468077001073 12557 12558 Note: 12559 12560 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12561 12562 Uene: band energy 12563 Ukin: kinetic energy 12564 UH0: electric part of screened Coulomb energy 12565 UH1: difference electron-electron Coulomb energy 12566 Una: neutral atom potential energy 12567 Unl: non-local potential energy 12568 Uxc0: exchange-correlation energy for alpha spin 12569 Uxc1: exchange-correlation energy for beta spin 12570 Ucore: core-core Coulomb energy 12571 Uhub: LDA+U energy 12572 Ucs: constraint energy for spin orientation 12573 Uzs: Zeeman term for spin magnetic moment 12574 Uzo: Zeeman term for orbital magnetic moment 12575 Uef: electric energy by electric field 12576 UvdW: semi-empirical vdW energy 12577 12578 (see also PRB 72, 045121(2005) for the energy contributions) 12579 12580 12581 12582 Chemical potential (Hartree) -0.234375000000 12583 12584*********************************************************** 12585*********************************************************** 12586 SCF history at MD=181 12587*********************************************************** 12588*********************************************************** 12589 12590 SCF= 1 NormRD= 1.000000000000 Uele= -102.102819600546 12591 SCF= 2 NormRD= 0.000100775344 Uele= -102.102814578437 12592 SCF= 3 NormRD= 0.000113380745 Uele= -102.102835554672 12593 SCF= 4 NormRD= 0.000060860201 Uele= -102.102824196852 12594 SCF= 5 NormRD= 0.000057216782 Uele= -102.102832102330 12595 SCF= 6 NormRD= 0.000008135800 Uele= -102.102832036216 12596 SCF= 7 NormRD= 0.000013211041 Uele= -102.102830267702 12597 SCF= 8 NormRD= 0.000003963156 Uele= -102.102831396825 12598 SCF= 9 NormRD= 0.000001807256 Uele= -102.102831046266 12599 SCF= 10 NormRD= 0.000001347435 Uele= -102.102831158543 12600 SCF= 11 NormRD= 0.000000427490 Uele= -102.102831409596 12601 SCF= 12 NormRD= 0.000000113982 Uele= -102.102831310209 12602 SCF= 13 NormRD= 0.000000095403 Uele= -102.102831288589 12603 SCF= 14 NormRD= 0.000000026698 Uele= -102.102831267568 12604 SCF= 15 NormRD= 0.000000026581 Uele= -102.102831273163 12605 12606******************************************************* 12607 Total energy (Hartree) at MD =181 12608******************************************************* 12609 12610 Uele. -102.102831273163 12611 12612 Ukin. 238.732114920283 12613 UH0. -3932.295397281198 12614 UH1. 0.205046472236 12615 Una. -279.099450342316 12616 Unl. 29.755904311243 12617 Uxc0. -38.617163803731 12618 Uxc1. -38.617163803731 12619 Ucore. 3567.468034355945 12620 Uhub. 0.000000000000 12621 Ucs. 0.000000000000 12622 Uzs. 0.000000000000 12623 Uzo. 0.000000000000 12624 Uef. 0.000000000000 12625 UvdW 0.000000000000 12626 Utot. -452.468075171270 12627 12628 Note: 12629 12630 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12631 12632 Uene: band energy 12633 Ukin: kinetic energy 12634 UH0: electric part of screened Coulomb energy 12635 UH1: difference electron-electron Coulomb energy 12636 Una: neutral atom potential energy 12637 Unl: non-local potential energy 12638 Uxc0: exchange-correlation energy for alpha spin 12639 Uxc1: exchange-correlation energy for beta spin 12640 Ucore: core-core Coulomb energy 12641 Uhub: LDA+U energy 12642 Ucs: constraint energy for spin orientation 12643 Uzs: Zeeman term for spin magnetic moment 12644 Uzo: Zeeman term for orbital magnetic moment 12645 Uef: electric energy by electric field 12646 UvdW: semi-empirical vdW energy 12647 12648 (see also PRB 72, 045121(2005) for the energy contributions) 12649 12650 12651 12652 Chemical potential (Hartree) -0.234375000000 12653 12654*********************************************************** 12655*********************************************************** 12656 SCF history at MD=182 12657*********************************************************** 12658*********************************************************** 12659 12660 SCF= 1 NormRD= 1.000000000000 Uele= -102.102782332471 12661 SCF= 2 NormRD= 0.000533503883 Uele= -102.102932767005 12662 SCF= 3 NormRD= 0.000788397481 Uele= -102.102680405833 12663 SCF= 4 NormRD= 0.000101150116 Uele= -102.102829076792 12664 SCF= 5 NormRD= 0.000056299660 Uele= -102.102822518718 12665 SCF= 6 NormRD= 0.000035473633 Uele= -102.102822703957 12666 SCF= 7 NormRD= 0.000020258655 Uele= -102.102822173089 12667 SCF= 8 NormRD= 0.000015051873 Uele= -102.102821719739 12668 SCF= 9 NormRD= 0.000001465809 Uele= -102.102820568792 12669 SCF= 10 NormRD= 0.000003139108 Uele= -102.102820899453 12670 SCF= 11 NormRD= 0.000000862734 Uele= -102.102821154640 12671 SCF= 12 NormRD= 0.000000115554 Uele= -102.102821131038 12672 SCF= 13 NormRD= 0.000000097181 Uele= -102.102821053201 12673 SCF= 14 NormRD= 0.000000036456 Uele= -102.102821039713 12674 SCF= 15 NormRD= 0.000000036235 Uele= -102.102821042785 12675 12676******************************************************* 12677 Total energy (Hartree) at MD =182 12678******************************************************* 12679 12680 Uele. -102.102821042785 12681 12682 Ukin. 238.732057890204 12683 UH0. -3932.294767251258 12684 UH1. 0.205046004248 12685 Una. -279.099349713979 12686 Unl. 29.755902266257 12687 Uxc0. -38.617155014227 12688 Uxc1. -38.617155014227 12689 Ucore. 3567.467345747991 12690 Uhub. 0.000000000000 12691 Ucs. 0.000000000000 12692 Uzs. 0.000000000000 12693 Uzo. 0.000000000000 12694 Uef. 0.000000000000 12695 UvdW 0.000000000000 12696 Utot. -452.468075084991 12697 12698 Note: 12699 12700 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12701 12702 Uene: band energy 12703 Ukin: kinetic energy 12704 UH0: electric part of screened Coulomb energy 12705 UH1: difference electron-electron Coulomb energy 12706 Una: neutral atom potential energy 12707 Unl: non-local potential energy 12708 Uxc0: exchange-correlation energy for alpha spin 12709 Uxc1: exchange-correlation energy for beta spin 12710 Ucore: core-core Coulomb energy 12711 Uhub: LDA+U energy 12712 Ucs: constraint energy for spin orientation 12713 Uzs: Zeeman term for spin magnetic moment 12714 Uzo: Zeeman term for orbital magnetic moment 12715 Uef: electric energy by electric field 12716 UvdW: semi-empirical vdW energy 12717 12718 (see also PRB 72, 045121(2005) for the energy contributions) 12719 12720 12721 12722 Chemical potential (Hartree) -0.234375000000 12723 12724*********************************************************** 12725*********************************************************** 12726 SCF history at MD=183 12727*********************************************************** 12728*********************************************************** 12729 12730 SCF= 1 NormRD= 1.000000000000 Uele= -102.102430050792 12731 SCF= 2 NormRD= 0.000091286767 Uele= -102.102394122508 12732 SCF= 3 NormRD= 0.000107831889 Uele= -102.102400989306 12733 SCF= 4 NormRD= 0.000051022215 Uele= -102.102367701043 12734 SCF= 5 NormRD= 0.000079948444 Uele= -102.102394293397 12735 SCF= 6 NormRD= 0.000028968199 Uele= -102.102380633647 12736 SCF= 7 NormRD= 0.000013224709 Uele= -102.102387491629 12737 SCF= 8 NormRD= 0.000007025898 Uele= -102.102381636610 12738 SCF= 9 NormRD= 0.000001596297 Uele= -102.102381443292 12739 SCF= 10 NormRD= 0.000001951410 Uele= -102.102381914378 12740 SCF= 11 NormRD= 0.000000847955 Uele= -102.102382212429 12741 SCF= 12 NormRD= 0.000000087501 Uele= -102.102382320987 12742 SCF= 13 NormRD= 0.000000119206 Uele= -102.102382267404 12743 SCF= 14 NormRD= 0.000000022170 Uele= -102.102382247520 12744 SCF= 15 NormRD= 0.000000026411 Uele= -102.102382248798 12745 12746******************************************************* 12747 Total energy (Hartree) at MD =183 12748******************************************************* 12749 12750 Uele. -102.102382248798 12751 12752 Ukin. 238.731340369953 12753 UH0. -3932.286391697506 12754 UH1. 0.205040919881 12755 Una. -279.098434642031 12756 Unl. 29.755833362020 12757 Uxc0. -38.617098277958 12758 Uxc1. -38.617098277958 12759 Ucore. 3567.458729859945 12760 Uhub. 0.000000000000 12761 Ucs. 0.000000000000 12762 Uzs. 0.000000000000 12763 Uzo. 0.000000000000 12764 Uef. 0.000000000000 12765 UvdW 0.000000000000 12766 Utot. -452.468078383654 12767 12768 Note: 12769 12770 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12771 12772 Uene: band energy 12773 Ukin: kinetic energy 12774 UH0: electric part of screened Coulomb energy 12775 UH1: difference electron-electron Coulomb energy 12776 Una: neutral atom potential energy 12777 Unl: non-local potential energy 12778 Uxc0: exchange-correlation energy for alpha spin 12779 Uxc1: exchange-correlation energy for beta spin 12780 Ucore: core-core Coulomb energy 12781 Uhub: LDA+U energy 12782 Ucs: constraint energy for spin orientation 12783 Uzs: Zeeman term for spin magnetic moment 12784 Uzo: Zeeman term for orbital magnetic moment 12785 Uef: electric energy by electric field 12786 UvdW: semi-empirical vdW energy 12787 12788 (see also PRB 72, 045121(2005) for the energy contributions) 12789 12790 12791 12792 Chemical potential (Hartree) -0.234375000000 12793 12794*********************************************************** 12795*********************************************************** 12796 SCF history at MD=184 12797*********************************************************** 12798*********************************************************** 12799 12800 SCF= 1 NormRD= 1.000000000000 Uele= -102.103190420204 12801 SCF= 2 NormRD= 0.000132886940 Uele= -102.103124423084 12802 SCF= 3 NormRD= 0.000151541721 Uele= -102.103143483881 12803 SCF= 4 NormRD= 0.000093311117 Uele= -102.103078397266 12804 SCF= 5 NormRD= 0.000110057512 Uele= -102.103130959663 12805 SCF= 6 NormRD= 0.000029110246 Uele= -102.103113463222 12806 SCF= 7 NormRD= 0.000020413956 Uele= -102.103116390383 12807 SCF= 8 NormRD= 0.000004434174 Uele= -102.103107520939 12808 SCF= 9 NormRD= 0.000002929985 Uele= -102.103107873605 12809 SCF= 10 NormRD= 0.000003001456 Uele= -102.103108597655 12810 SCF= 11 NormRD= 0.000000645941 Uele= -102.103108805636 12811 SCF= 12 NormRD= 0.000000153992 Uele= -102.103108806984 12812 12813******************************************************* 12814 Total energy (Hartree) at MD =184 12815******************************************************* 12816 12817 Uele. -102.103108806984 12818 12819 Ukin. 238.732560980807 12820 UH0. -3932.299548313481 12821 UH1. 0.205049589549 12822 Una. -279.099994000993 12823 Unl. 29.755956447564 12824 Uxc0. -38.617193487784 12825 Uxc1. -38.617193487784 12826 Ucore. 3567.472288633550 12827 Uhub. 0.000000000000 12828 Ucs. 0.000000000000 12829 Uzs. 0.000000000000 12830 Uzo. 0.000000000000 12831 Uef. 0.000000000000 12832 UvdW 0.000000000000 12833 Utot. -452.468073638572 12834 12835 Note: 12836 12837 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12838 12839 Uene: band energy 12840 Ukin: kinetic energy 12841 UH0: electric part of screened Coulomb energy 12842 UH1: difference electron-electron Coulomb energy 12843 Una: neutral atom potential energy 12844 Unl: non-local potential energy 12845 Uxc0: exchange-correlation energy for alpha spin 12846 Uxc1: exchange-correlation energy for beta spin 12847 Ucore: core-core Coulomb energy 12848 Uhub: LDA+U energy 12849 Ucs: constraint energy for spin orientation 12850 Uzs: Zeeman term for spin magnetic moment 12851 Uzo: Zeeman term for orbital magnetic moment 12852 Uef: electric energy by electric field 12853 UvdW: semi-empirical vdW energy 12854 12855 (see also PRB 72, 045121(2005) for the energy contributions) 12856 12857 12858 12859 Chemical potential (Hartree) -0.234375000000 12860 12861*********************************************************** 12862*********************************************************** 12863 SCF history at MD=185 12864*********************************************************** 12865*********************************************************** 12866 12867 SCF= 1 NormRD= 1.000000000000 Uele= -102.102544664389 12868 SCF= 2 NormRD= 0.000130152654 Uele= -102.102558724834 12869 SCF= 3 NormRD= 0.000077860114 Uele= -102.102565495153 12870 SCF= 4 NormRD= 0.000161016468 Uele= -102.102591276053 12871 SCF= 5 NormRD= 0.000048942189 Uele= -102.102566439783 12872 SCF= 6 NormRD= 0.000020606524 Uele= -102.102581548788 12873 SCF= 7 NormRD= 0.000013789979 Uele= -102.102576797379 12874 SCF= 8 NormRD= 0.000004414956 Uele= -102.102577665881 12875 SCF= 9 NormRD= 0.000003069173 Uele= -102.102578030484 12876 SCF= 10 NormRD= 0.000001122245 Uele= -102.102577690652 12877 SCF= 11 NormRD= 0.000000502998 Uele= -102.102577792328 12878 SCF= 12 NormRD= 0.000000296557 Uele= -102.102577745810 12879 SCF= 13 NormRD= 0.000000135201 Uele= -102.102577768803 12880 SCF= 14 NormRD= 0.000000014598 Uele= -102.102577767199 12881 12882******************************************************* 12883 Total energy (Hartree) at MD =185 12884******************************************************* 12885 12886 Uele. -102.102577767199 12887 12888 Ukin. 238.731575075571 12889 UH0. -3932.291059496938 12890 UH1. 0.205042781168 12891 Una. -279.098720888734 12892 Unl. 29.755848414761 12893 Uxc0. -38.617120409485 12894 Uxc1. -38.617120409485 12895 Ucore. 3567.463477138033 12896 Uhub. 0.000000000000 12897 Ucs. 0.000000000000 12898 Uzs. 0.000000000000 12899 Uzo. 0.000000000000 12900 Uef. 0.000000000000 12901 UvdW 0.000000000000 12902 Utot. -452.468077795109 12903 12904 Note: 12905 12906 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12907 12908 Uene: band energy 12909 Ukin: kinetic energy 12910 UH0: electric part of screened Coulomb energy 12911 UH1: difference electron-electron Coulomb energy 12912 Una: neutral atom potential energy 12913 Unl: non-local potential energy 12914 Uxc0: exchange-correlation energy for alpha spin 12915 Uxc1: exchange-correlation energy for beta spin 12916 Ucore: core-core Coulomb energy 12917 Uhub: LDA+U energy 12918 Ucs: constraint energy for spin orientation 12919 Uzs: Zeeman term for spin magnetic moment 12920 Uzo: Zeeman term for orbital magnetic moment 12921 Uef: electric energy by electric field 12922 UvdW: semi-empirical vdW energy 12923 12924 (see also PRB 72, 045121(2005) for the energy contributions) 12925 12926 12927 12928 Chemical potential (Hartree) -0.234375000000 12929 12930*********************************************************** 12931*********************************************************** 12932 SCF history at MD=186 12933*********************************************************** 12934*********************************************************** 12935 12936 SCF= 1 NormRD= 1.000000000000 Uele= -102.102542483772 12937 SCF= 2 NormRD= 0.000119824938 Uele= -102.102504511540 12938 SCF= 3 NormRD= 0.000086403159 Uele= -102.102507088627 12939 SCF= 4 NormRD= 0.000261774197 Uele= -102.102426314435 12940 SCF= 5 NormRD= 0.000040924571 Uele= -102.102496064772 12941 SCF= 6 NormRD= 0.000044342941 Uele= -102.102485968358 12942 SCF= 7 NormRD= 0.000024803797 Uele= -102.102488466141 12943 SCF= 8 NormRD= 0.000001152413 Uele= -102.102485391094 12944 SCF= 9 NormRD= 0.000002158368 Uele= -102.102486450425 12945 SCF= 10 NormRD= 0.000000542307 Uele= -102.102486572244 12946 SCF= 11 NormRD= 0.000000527885 Uele= -102.102486478197 12947 SCF= 12 NormRD= 0.000000292368 Uele= -102.102486348434 12948 SCF= 13 NormRD= 0.000000069966 Uele= -102.102486290602 12949 SCF= 14 NormRD= 0.000000042120 Uele= -102.102486298760 12950 12951******************************************************* 12952 Total energy (Hartree) at MD =186 12953******************************************************* 12954 12955 Uele. -102.102486298760 12956 12957 Ukin. 238.731686626186 12958 UH0. -3932.287539417326 12959 UH1. 0.205043161504 12960 Una. -279.098909056747 12961 Unl. 29.755877655284 12962 Uxc0. -38.617122838456 12963 Uxc1. -38.617122838456 12964 Ucore. 3567.460010122267 12965 Uhub. 0.000000000000 12966 Ucs. 0.000000000000 12967 Uzs. 0.000000000000 12968 Uzo. 0.000000000000 12969 Uef. 0.000000000000 12970 UvdW 0.000000000000 12971 Utot. -452.468076585744 12972 12973 Note: 12974 12975 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12976 12977 Uene: band energy 12978 Ukin: kinetic energy 12979 UH0: electric part of screened Coulomb energy 12980 UH1: difference electron-electron Coulomb energy 12981 Una: neutral atom potential energy 12982 Unl: non-local potential energy 12983 Uxc0: exchange-correlation energy for alpha spin 12984 Uxc1: exchange-correlation energy for beta spin 12985 Ucore: core-core Coulomb energy 12986 Uhub: LDA+U energy 12987 Ucs: constraint energy for spin orientation 12988 Uzs: Zeeman term for spin magnetic moment 12989 Uzo: Zeeman term for orbital magnetic moment 12990 Uef: electric energy by electric field 12991 UvdW: semi-empirical vdW energy 12992 12993 (see also PRB 72, 045121(2005) for the energy contributions) 12994 12995 12996 12997 Chemical potential (Hartree) -0.234375000000 12998 12999*********************************************************** 13000*********************************************************** 13001 SCF history at MD=187 13002*********************************************************** 13003*********************************************************** 13004 13005 SCF= 1 NormRD= 1.000000000000 Uele= -102.102130283013 13006 SCF= 2 NormRD= 0.000102225346 Uele= -102.102179196339 13007 SCF= 3 NormRD= 0.000082943975 Uele= -102.102178337888 13008 SCF= 4 NormRD= 0.000173946020 Uele= -102.102258054088 13009 SCF= 5 NormRD= 0.000089917058 Uele= -102.102188734825 13010 SCF= 6 NormRD= 0.000028606511 Uele= -102.102200243128 13011 SCF= 7 NormRD= 0.000023719840 Uele= -102.102200558843 13012 SCF= 8 NormRD= 0.000007033248 Uele= -102.102206351838 13013 SCF= 9 NormRD= 0.000001924667 Uele= -102.102206892354 13014 SCF= 10 NormRD= 0.000001323852 Uele= -102.102206038271 13015 SCF= 11 NormRD= 0.000000749466 Uele= -102.102205748644 13016 SCF= 12 NormRD= 0.000000167691 Uele= -102.102205746892 13017 13018******************************************************* 13019 Total energy (Hartree) at MD =187 13020******************************************************* 13021 13022 Uele. -102.102205746892 13023 13024 Ukin. 238.731071221710 13025 UH0. -3932.283287070925 13026 UH1. 0.205039028946 13027 Una. -279.098069545287 13028 Unl. 29.755810743145 13029 Uxc0. -38.617074210353 13030 Uxc1. -38.617074210353 13031 Ucore. 3567.455505052723 13032 Uhub. 0.000000000000 13033 Ucs. 0.000000000000 13034 Uzs. 0.000000000000 13035 Uzo. 0.000000000000 13036 Uef. 0.000000000000 13037 UvdW 0.000000000000 13038 Utot. -452.468078990395 13039 13040 Note: 13041 13042 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13043 13044 Uene: band energy 13045 Ukin: kinetic energy 13046 UH0: electric part of screened Coulomb energy 13047 UH1: difference electron-electron Coulomb energy 13048 Una: neutral atom potential energy 13049 Unl: non-local potential energy 13050 Uxc0: exchange-correlation energy for alpha spin 13051 Uxc1: exchange-correlation energy for beta spin 13052 Ucore: core-core Coulomb energy 13053 Uhub: LDA+U energy 13054 Ucs: constraint energy for spin orientation 13055 Uzs: Zeeman term for spin magnetic moment 13056 Uzo: Zeeman term for orbital magnetic moment 13057 Uef: electric energy by electric field 13058 UvdW: semi-empirical vdW energy 13059 13060 (see also PRB 72, 045121(2005) for the energy contributions) 13061 13062 13063 13064 Chemical potential (Hartree) -0.234375000000 13065 13066*********************************************************** 13067*********************************************************** 13068 SCF history at MD=188 13069*********************************************************** 13070*********************************************************** 13071 13072 SCF= 1 NormRD= 1.000000000000 Uele= -102.102677456075 13073 SCF= 2 NormRD= 0.000099979029 Uele= -102.102714092288 13074 SCF= 3 NormRD= 0.000122888587 Uele= -102.102689432636 13075 SCF= 4 NormRD= 0.000055538146 Uele= -102.102730173984 13076 SCF= 5 NormRD= 0.000079928261 Uele= -102.102708583837 13077 SCF= 6 NormRD= 0.000029413854 Uele= -102.102716327018 13078 SCF= 7 NormRD= 0.000014891958 Uele= -102.102712504130 13079 SCF= 8 NormRD= 0.000005003028 Uele= -102.102716704616 13080 SCF= 9 NormRD= 0.000000980145 Uele= -102.102716317555 13081 SCF= 10 NormRD= 0.000000936757 Uele= -102.102715922096 13082 SCF= 11 NormRD= 0.000000451320 Uele= -102.102715890204 13083 SCF= 12 NormRD= 0.000000111042 Uele= -102.102715906166 13084 SCF= 13 NormRD= 0.000000069495 Uele= -102.102715968645 13085 SCF= 14 NormRD= 0.000000014607 Uele= -102.102715979247 13086 SCF= 15 NormRD= 0.000000024442 Uele= -102.102715972348 13087 13088******************************************************* 13089 Total energy (Hartree) at MD =188 13090******************************************************* 13091 13092 Uele. -102.102715972348 13093 13094 Ukin. 238.731908567639 13095 UH0. -3932.292363042983 13096 UH1. 0.205044880501 13097 Una. -279.099174011911 13098 Unl. 29.755888528564 13099 Uxc0. -38.617143630545 13100 Uxc1. -38.617143630545 13101 Ucore. 3567.464906495184 13102 Uhub. 0.000000000000 13103 Ucs. 0.000000000000 13104 Uzs. 0.000000000000 13105 Uzo. 0.000000000000 13106 Uef. 0.000000000000 13107 UvdW 0.000000000000 13108 Utot. -452.468075844097 13109 13110 Note: 13111 13112 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13113 13114 Uene: band energy 13115 Ukin: kinetic energy 13116 UH0: electric part of screened Coulomb energy 13117 UH1: difference electron-electron Coulomb energy 13118 Una: neutral atom potential energy 13119 Unl: non-local potential energy 13120 Uxc0: exchange-correlation energy for alpha spin 13121 Uxc1: exchange-correlation energy for beta spin 13122 Ucore: core-core Coulomb energy 13123 Uhub: LDA+U energy 13124 Ucs: constraint energy for spin orientation 13125 Uzs: Zeeman term for spin magnetic moment 13126 Uzo: Zeeman term for orbital magnetic moment 13127 Uef: electric energy by electric field 13128 UvdW: semi-empirical vdW energy 13129 13130 (see also PRB 72, 045121(2005) for the energy contributions) 13131 13132 13133 13134 Chemical potential (Hartree) -0.234375000000 13135 13136*********************************************************** 13137*********************************************************** 13138 SCF history at MD=189 13139*********************************************************** 13140*********************************************************** 13141 13142 SCF= 1 NormRD= 1.000000000000 Uele= -102.102952198607 13143 SCF= 2 NormRD= 0.000061376347 Uele= -102.102949466582 13144 SCF= 3 NormRD= 0.000047911620 Uele= -102.102936976314 13145 SCF= 4 NormRD= 0.000108475702 Uele= -102.102958955614 13146 SCF= 5 NormRD= 0.000045350125 Uele= -102.102938977078 13147 SCF= 6 NormRD= 0.000010519909 Uele= -102.102941914229 13148 SCF= 7 NormRD= 0.000017675530 Uele= -102.102938793804 13149 SCF= 8 NormRD= 0.000004612912 Uele= -102.102941061886 13150 SCF= 9 NormRD= 0.000000664570 Uele= -102.102940539266 13151 SCF= 10 NormRD= 0.000000611064 Uele= -102.102940822434 13152 SCF= 11 NormRD= 0.000000278599 Uele= -102.102940819000 13153 13154******************************************************* 13155 Total energy (Hartree) at MD =189 13156******************************************************* 13157 13158 Uele. -102.102940819000 13159 13160 Ukin. 238.732266532650 13161 UH0. -3932.296270191366 13162 UH1. 0.205047443780 13163 Una. -279.099654641299 13164 Unl. 29.755920663303 13165 Uxc0. -38.617175021790 13166 Uxc1. -38.617175021790 13167 Ucore. 3567.468965491331 13168 Uhub. 0.000000000000 13169 Ucs. 0.000000000000 13170 Uzs. 0.000000000000 13171 Uzo. 0.000000000000 13172 Uef. 0.000000000000 13173 UvdW 0.000000000000 13174 Utot. -452.468074745182 13175 13176 Note: 13177 13178 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13179 13180 Uene: band energy 13181 Ukin: kinetic energy 13182 UH0: electric part of screened Coulomb energy 13183 UH1: difference electron-electron Coulomb energy 13184 Una: neutral atom potential energy 13185 Unl: non-local potential energy 13186 Uxc0: exchange-correlation energy for alpha spin 13187 Uxc1: exchange-correlation energy for beta spin 13188 Ucore: core-core Coulomb energy 13189 Uhub: LDA+U energy 13190 Ucs: constraint energy for spin orientation 13191 Uzs: Zeeman term for spin magnetic moment 13192 Uzo: Zeeman term for orbital magnetic moment 13193 Uef: electric energy by electric field 13194 UvdW: semi-empirical vdW energy 13195 13196 (see also PRB 72, 045121(2005) for the energy contributions) 13197 13198 13199 13200 Chemical potential (Hartree) -0.234375000000 13201 13202*********************************************************** 13203*********************************************************** 13204 SCF history at MD=190 13205*********************************************************** 13206*********************************************************** 13207 13208 SCF= 1 NormRD= 1.000000000000 Uele= -102.102795696163 13209 SCF= 2 NormRD= 0.000656298359 Uele= -102.102969436635 13210 SCF= 3 NormRD= 0.000976744273 Uele= -102.102648563595 13211 SCF= 4 NormRD= 0.000098475056 Uele= -102.102819435672 13212 SCF= 5 NormRD= 0.000034590279 Uele= -102.102814612109 13213 SCF= 6 NormRD= 0.000020263128 Uele= -102.102819061905 13214 SCF= 7 NormRD= 0.000007766763 Uele= -102.102818889929 13215 SCF= 8 NormRD= 0.000011763977 Uele= -102.102815398241 13216 SCF= 9 NormRD= 0.000001000942 Uele= -102.102814944668 13217 SCF= 10 NormRD= 0.000000870301 Uele= -102.102815573072 13218 SCF= 11 NormRD= 0.000000535517 Uele= -102.102815671024 13219 SCF= 12 NormRD= 0.000000105460 Uele= -102.102815673952 13220 13221******************************************************* 13222 Total energy (Hartree) at MD =190 13223******************************************************* 13224 13225 Uele. -102.102815673952 13226 13227 Ukin. 238.732054511749 13228 UH0. -3932.294029800005 13229 UH1. 0.205045904723 13230 Una. -279.099366027105 13231 Unl. 29.755902622170 13232 Uxc0. -38.617155794304 13233 Uxc1. -38.617155794304 13234 Ucore. 3567.466629183346 13235 Uhub. 0.000000000000 13236 Ucs. 0.000000000000 13237 Uzs. 0.000000000000 13238 Uzo. 0.000000000000 13239 Uef. 0.000000000000 13240 UvdW 0.000000000000 13241 Utot. -452.468075193729 13242 13243 Note: 13244 13245 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13246 13247 Uene: band energy 13248 Ukin: kinetic energy 13249 UH0: electric part of screened Coulomb energy 13250 UH1: difference electron-electron Coulomb energy 13251 Una: neutral atom potential energy 13252 Unl: non-local potential energy 13253 Uxc0: exchange-correlation energy for alpha spin 13254 Uxc1: exchange-correlation energy for beta spin 13255 Ucore: core-core Coulomb energy 13256 Uhub: LDA+U energy 13257 Ucs: constraint energy for spin orientation 13258 Uzs: Zeeman term for spin magnetic moment 13259 Uzo: Zeeman term for orbital magnetic moment 13260 Uef: electric energy by electric field 13261 UvdW: semi-empirical vdW energy 13262 13263 (see also PRB 72, 045121(2005) for the energy contributions) 13264 13265 13266 13267 Chemical potential (Hartree) -0.234375000000 13268 13269*********************************************************** 13270*********************************************************** 13271 SCF history at MD=191 13272*********************************************************** 13273*********************************************************** 13274 13275 SCF= 1 NormRD= 1.000000000000 Uele= -102.103462834300 13276 SCF= 2 NormRD= 0.003601926021 Uele= -102.103262528807 13277 SCF= 3 NormRD= 0.002425308595 Uele= -102.102698226144 13278 SCF= 4 NormRD= 0.005009871885 Uele= -102.103544022498 13279 SCF= 5 NormRD= 0.003105563053 Uele= -102.102195989766 13280 SCF= 6 NormRD= 0.000304737151 Uele= -102.102557892978 13281 SCF= 7 NormRD= 0.000505851148 Uele= -102.102502281537 13282 SCF= 8 NormRD= 0.000136409791 Uele= -102.102576576742 13283 SCF= 9 NormRD= 0.000046538887 Uele= -102.102551686978 13284 SCF= 10 NormRD= 0.000011739898 Uele= -102.102546618518 13285 SCF= 11 NormRD= 0.000005277977 Uele= -102.102548757643 13286 SCF= 12 NormRD= 0.000008023931 Uele= -102.102551519130 13287 SCF= 13 NormRD= 0.000001362907 Uele= -102.102551770511 13288 SCF= 14 NormRD= 0.000001174204 Uele= -102.102551106188 13289 SCF= 15 NormRD= 0.000000211070 Uele= -102.102550773959 13290 SCF= 16 NormRD= 0.000000287700 Uele= -102.102550777011 13291 13292******************************************************* 13293 Total energy (Hartree) at MD =191 13294******************************************************* 13295 13296 Uele. -102.102550777011 13297 13298 Ukin. 238.731822408768 13299 UH0. -3932.290570541798 13300 UH1. 0.205044471705 13301 Una. -279.099116409210 13302 Unl. 29.755878257163 13303 Uxc0. -38.617142819457 13304 Uxc1. -38.617142819457 13305 Ucore. 3567.463150535325 13306 Uhub. 0.000000000000 13307 Ucs. 0.000000000000 13308 Uzs. 0.000000000000 13309 Uzo. 0.000000000000 13310 Uef. 0.000000000000 13311 UvdW 0.000000000000 13312 Utot. -452.468076916961 13313 13314 Note: 13315 13316 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13317 13318 Uene: band energy 13319 Ukin: kinetic energy 13320 UH0: electric part of screened Coulomb energy 13321 UH1: difference electron-electron Coulomb energy 13322 Una: neutral atom potential energy 13323 Unl: non-local potential energy 13324 Uxc0: exchange-correlation energy for alpha spin 13325 Uxc1: exchange-correlation energy for beta spin 13326 Ucore: core-core Coulomb energy 13327 Uhub: LDA+U energy 13328 Ucs: constraint energy for spin orientation 13329 Uzs: Zeeman term for spin magnetic moment 13330 Uzo: Zeeman term for orbital magnetic moment 13331 Uef: electric energy by electric field 13332 UvdW: semi-empirical vdW energy 13333 13334 (see also PRB 72, 045121(2005) for the energy contributions) 13335 13336 13337 13338 Chemical potential (Hartree) -0.234375000000 13339 13340*********************************************************** 13341*********************************************************** 13342 SCF history at MD=192 13343*********************************************************** 13344*********************************************************** 13345 13346 SCF= 1 NormRD= 1.000000000000 Uele= -102.102758798958 13347 SCF= 2 NormRD= 0.000360090820 Uele= -102.102644416699 13348 SCF= 3 NormRD= 0.000529906012 Uele= -102.102809624489 13349 SCF= 4 NormRD= 0.000057203148 Uele= -102.102700632794 13350 SCF= 5 NormRD= 0.000065594662 Uele= -102.102710932718 13351 SCF= 6 NormRD= 0.000011763756 Uele= -102.102716203601 13352 SCF= 7 NormRD= 0.000010685799 Uele= -102.102713848914 13353 SCF= 8 NormRD= 0.000007614815 Uele= -102.102712824203 13354 SCF= 9 NormRD= 0.000001675220 Uele= -102.102712789815 13355 SCF= 10 NormRD= 0.000000965676 Uele= -102.102712955927 13356 SCF= 11 NormRD= 0.000001017634 Uele= -102.102713130214 13357 SCF= 12 NormRD= 0.000000092501 Uele= -102.102713196971 13358 SCF= 13 NormRD= 0.000000089416 Uele= -102.102713152348 13359 SCF= 14 NormRD= 0.000000026156 Uele= -102.102713129041 13360 SCF= 15 NormRD= 0.000000018741 Uele= -102.102713129205 13361 13362******************************************************* 13363 Total energy (Hartree) at MD =192 13364******************************************************* 13365 13366 Uele. -102.102713129205 13367 13368 Ukin. 238.731862016410 13369 UH0. -3932.291918374296 13370 UH1. 0.205044486791 13371 Una. -279.099100656303 13372 Unl. 29.755884083738 13373 Uxc0. -38.617138362842 13374 Uxc1. -38.617138362842 13375 Ucore. 3567.464429186302 13376 Uhub. 0.000000000000 13377 Ucs. 0.000000000000 13378 Uzs. 0.000000000000 13379 Uzo. 0.000000000000 13380 Uef. 0.000000000000 13381 UvdW 0.000000000000 13382 Utot. -452.468075983043 13383 13384 Note: 13385 13386 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13387 13388 Uene: band energy 13389 Ukin: kinetic energy 13390 UH0: electric part of screened Coulomb energy 13391 UH1: difference electron-electron Coulomb energy 13392 Una: neutral atom potential energy 13393 Unl: non-local potential energy 13394 Uxc0: exchange-correlation energy for alpha spin 13395 Uxc1: exchange-correlation energy for beta spin 13396 Ucore: core-core Coulomb energy 13397 Uhub: LDA+U energy 13398 Ucs: constraint energy for spin orientation 13399 Uzs: Zeeman term for spin magnetic moment 13400 Uzo: Zeeman term for orbital magnetic moment 13401 Uef: electric energy by electric field 13402 UvdW: semi-empirical vdW energy 13403 13404 (see also PRB 72, 045121(2005) for the energy contributions) 13405 13406 13407 13408 Chemical potential (Hartree) -0.234375000000 13409 13410*********************************************************** 13411*********************************************************** 13412 SCF history at MD=193 13413*********************************************************** 13414*********************************************************** 13415 13416 SCF= 1 NormRD= 1.000000000000 Uele= -102.102746084536 13417 SCF= 2 NormRD= 0.000083969498 Uele= -102.102737413706 13418 SCF= 3 NormRD= 0.000085083588 Uele= -102.102712279339 13419 SCF= 4 NormRD= 0.000083191826 Uele= -102.102709633704 13420 SCF= 5 NormRD= 0.000072288850 Uele= -102.102711250301 13421 SCF= 6 NormRD= 0.000018259250 Uele= -102.102714695027 13422 SCF= 7 NormRD= 0.000022865582 Uele= -102.102706600267 13423 SCF= 8 NormRD= 0.000005907418 Uele= -102.102709741169 13424 SCF= 9 NormRD= 0.000001427761 Uele= -102.102708914181 13425 SCF= 10 NormRD= 0.000001835255 Uele= -102.102709438048 13426 SCF= 11 NormRD= 0.000000955765 Uele= -102.102709599282 13427 SCF= 12 NormRD= 0.000000091649 Uele= -102.102709549498 13428 SCF= 13 NormRD= 0.000000110989 Uele= -102.102709478674 13429 SCF= 14 NormRD= 0.000000029079 Uele= -102.102709465250 13430 SCF= 15 NormRD= 0.000000035643 Uele= -102.102709468402 13431 13432******************************************************* 13433 Total energy (Hartree) at MD =193 13434******************************************************* 13435 13436 Uele. -102.102709468402 13437 13438 Ukin. 238.731684077064 13439 UH0. -3932.290547323556 13440 UH1. 0.205042981235 13441 Una. -279.098815614077 13442 Unl. 29.755870525355 13443 Uxc0. -38.617117524053 13444 Uxc1. -38.617117524053 13445 Ucore. 3567.462924445618 13446 Uhub. 0.000000000000 13447 Ucs. 0.000000000000 13448 Uzs. 0.000000000000 13449 Uzo. 0.000000000000 13450 Uef. 0.000000000000 13451 UvdW 0.000000000000 13452 Utot. -452.468075956468 13453 13454 Note: 13455 13456 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13457 13458 Uene: band energy 13459 Ukin: kinetic energy 13460 UH0: electric part of screened Coulomb energy 13461 UH1: difference electron-electron Coulomb energy 13462 Una: neutral atom potential energy 13463 Unl: non-local potential energy 13464 Uxc0: exchange-correlation energy for alpha spin 13465 Uxc1: exchange-correlation energy for beta spin 13466 Ucore: core-core Coulomb energy 13467 Uhub: LDA+U energy 13468 Ucs: constraint energy for spin orientation 13469 Uzs: Zeeman term for spin magnetic moment 13470 Uzo: Zeeman term for orbital magnetic moment 13471 Uef: electric energy by electric field 13472 UvdW: semi-empirical vdW energy 13473 13474 (see also PRB 72, 045121(2005) for the energy contributions) 13475 13476 13477 13478 Chemical potential (Hartree) -0.234375000000 13479 13480*********************************************************** 13481*********************************************************** 13482 SCF history at MD=194 13483*********************************************************** 13484*********************************************************** 13485 13486 SCF= 1 NormRD= 1.000000000000 Uele= -102.103043947394 13487 SCF= 2 NormRD= 0.000078077944 Uele= -102.102985640803 13488 SCF= 3 NormRD= 0.000089099627 Uele= -102.102991065100 13489 SCF= 4 NormRD= 0.000068768175 Uele= -102.102923026054 13490 SCF= 5 NormRD= 0.000063125339 Uele= -102.102973676117 13491 SCF= 6 NormRD= 0.000021188928 Uele= -102.102966090102 13492 SCF= 7 NormRD= 0.000014497067 Uele= -102.102963722963 13493 SCF= 8 NormRD= 0.000003017290 Uele= -102.102957785712 13494 SCF= 9 NormRD= 0.000001506552 Uele= -102.102957537364 13495 SCF= 10 NormRD= 0.000001473641 Uele= -102.102958043530 13496 SCF= 11 NormRD= 0.000000515828 Uele= -102.102958147899 13497 SCF= 12 NormRD= 0.000000067375 Uele= -102.102958161799 13498 SCF= 13 NormRD= 0.000000081416 Uele= -102.102958133494 13499 SCF= 14 NormRD= 0.000000016882 Uele= -102.102958128229 13500 13501******************************************************* 13502 Total energy (Hartree) at MD =194 13503******************************************************* 13504 13505 Uele. -102.102958128229 13506 13507 Ukin. 238.732142073040 13508 UH0. -3932.295125364358 13509 UH1. 0.205046330113 13510 Una. -279.099445074091 13511 Unl. 29.755911819689 13512 Uxc0. -38.617158911533 13513 Uxc1. -38.617158911533 13514 Ucore. 3567.467712824915 13515 Uhub. 0.000000000000 13516 Ucs. 0.000000000000 13517 Uzs. 0.000000000000 13518 Uzo. 0.000000000000 13519 Uef. 0.000000000000 13520 UvdW 0.000000000000 13521 Utot. -452.468075213758 13522 13523 Note: 13524 13525 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13526 13527 Uene: band energy 13528 Ukin: kinetic energy 13529 UH0: electric part of screened Coulomb energy 13530 UH1: difference electron-electron Coulomb energy 13531 Una: neutral atom potential energy 13532 Unl: non-local potential energy 13533 Uxc0: exchange-correlation energy for alpha spin 13534 Uxc1: exchange-correlation energy for beta spin 13535 Ucore: core-core Coulomb energy 13536 Uhub: LDA+U energy 13537 Ucs: constraint energy for spin orientation 13538 Uzs: Zeeman term for spin magnetic moment 13539 Uzo: Zeeman term for orbital magnetic moment 13540 Uef: electric energy by electric field 13541 UvdW: semi-empirical vdW energy 13542 13543 (see also PRB 72, 045121(2005) for the energy contributions) 13544 13545 13546 13547 Chemical potential (Hartree) -0.234375000000 13548 13549*********************************************************** 13550*********************************************************** 13551 SCF history at MD=195 13552*********************************************************** 13553*********************************************************** 13554 13555 SCF= 1 NormRD= 1.000000000000 Uele= -102.102506833148 13556 SCF= 2 NormRD= 0.000066339974 Uele= -102.102516173587 13557 SCF= 3 NormRD= 0.000072737214 Uele= -102.102498129961 13558 SCF= 4 NormRD= 0.000058182026 Uele= -102.102514960901 13559 SCF= 5 NormRD= 0.000056906213 Uele= -102.102503619335 13560 SCF= 6 NormRD= 0.000017156349 Uele= -102.102509521771 13561 SCF= 7 NormRD= 0.000014305698 Uele= -102.102505620041 13562 SCF= 8 NormRD= 0.000003551893 Uele= -102.102507323590 13563 SCF= 9 NormRD= 0.000000908070 Uele= -102.102507024857 13564 SCF= 10 NormRD= 0.000001755446 Uele= -102.102507181710 13565 SCF= 11 NormRD= 0.000000356960 Uele= -102.102507291958 13566 SCF= 12 NormRD= 0.000000052681 Uele= -102.102507259551 13567 SCF= 13 NormRD= 0.000000064420 Uele= -102.102507224987 13568 SCF= 14 NormRD= 0.000000019218 Uele= -102.102507223817 13569 13570******************************************************* 13571 Total energy (Hartree) at MD =195 13572******************************************************* 13573 13574 Uele. -102.102507223817 13575 13576 Ukin. 238.731526315481 13577 UH0. -3932.288621919407 13578 UH1. 0.205042151113 13579 Una. -279.098652038485 13580 Unl. 29.755853925822 13581 Uxc0. -38.617110420997 13582 Uxc1. -38.617110420997 13583 Ucore. 3567.460995324920 13584 Uhub. 0.000000000000 13585 Ucs. 0.000000000000 13586 Uzs. 0.000000000000 13587 Uzo. 0.000000000000 13588 Uef. 0.000000000000 13589 UvdW 0.000000000000 13590 Utot. -452.468077082548 13591 13592 Note: 13593 13594 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13595 13596 Uene: band energy 13597 Ukin: kinetic energy 13598 UH0: electric part of screened Coulomb energy 13599 UH1: difference electron-electron Coulomb energy 13600 Una: neutral atom potential energy 13601 Unl: non-local potential energy 13602 Uxc0: exchange-correlation energy for alpha spin 13603 Uxc1: exchange-correlation energy for beta spin 13604 Ucore: core-core Coulomb energy 13605 Uhub: LDA+U energy 13606 Ucs: constraint energy for spin orientation 13607 Uzs: Zeeman term for spin magnetic moment 13608 Uzo: Zeeman term for orbital magnetic moment 13609 Uef: electric energy by electric field 13610 UvdW: semi-empirical vdW energy 13611 13612 (see also PRB 72, 045121(2005) for the energy contributions) 13613 13614 13615 13616 Chemical potential (Hartree) -0.234375000000 13617 13618*********************************************************** 13619*********************************************************** 13620 SCF history at MD=196 13621*********************************************************** 13622*********************************************************** 13623 13624 SCF= 1 NormRD= 1.000000000000 Uele= -102.102929776000 13625 SCF= 2 NormRD= 0.000069362355 Uele= -102.102901048644 13626 SCF= 3 NormRD= 0.000040814319 Uele= -102.102887735820 13627 SCF= 4 NormRD= 0.000100266094 Uele= -102.102870295891 13628 SCF= 5 NormRD= 0.000021035415 Uele= -102.102871781925 13629 SCF= 6 NormRD= 0.000020493144 Uele= -102.102874390653 13630 SCF= 7 NormRD= 0.000009484124 Uele= -102.102869895350 13631 SCF= 8 NormRD= 0.000003264606 Uele= -102.102870232744 13632 SCF= 9 NormRD= 0.000002391298 Uele= -102.102870616110 13633 SCF= 10 NormRD= 0.000000292944 Uele= -102.102871054732 13634 SCF= 11 NormRD= 0.000000466410 Uele= -102.102871088717 13635 SCF= 12 NormRD= 0.000000152697 Uele= -102.102870884057 13636 SCF= 13 NormRD= 0.000000037233 Uele= -102.102870911501 13637 SCF= 14 NormRD= 0.000000028716 Uele= -102.102870919092 13638 13639******************************************************* 13640 Total energy (Hartree) at MD =196 13641******************************************************* 13642 13643 Uele. -102.102870919092 13644 13645 Ukin. 238.731860573155 13646 UH0. -3932.292307520132 13647 UH1. 0.205044018867 13648 Una. -279.099032892183 13649 Unl. 29.755888349761 13650 Uxc0. -38.617129573818 13651 Uxc1. -38.617129573818 13652 Ucore. 3567.464731526933 13653 Uhub. 0.000000000000 13654 Ucs. 0.000000000000 13655 Uzs. 0.000000000000 13656 Uzo. 0.000000000000 13657 Uef. 0.000000000000 13658 UvdW 0.000000000000 13659 Utot. -452.468075091233 13660 13661 Note: 13662 13663 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13664 13665 Uene: band energy 13666 Ukin: kinetic energy 13667 UH0: electric part of screened Coulomb energy 13668 UH1: difference electron-electron Coulomb energy 13669 Una: neutral atom potential energy 13670 Unl: non-local potential energy 13671 Uxc0: exchange-correlation energy for alpha spin 13672 Uxc1: exchange-correlation energy for beta spin 13673 Ucore: core-core Coulomb energy 13674 Uhub: LDA+U energy 13675 Ucs: constraint energy for spin orientation 13676 Uzs: Zeeman term for spin magnetic moment 13677 Uzo: Zeeman term for orbital magnetic moment 13678 Uef: electric energy by electric field 13679 UvdW: semi-empirical vdW energy 13680 13681 (see also PRB 72, 045121(2005) for the energy contributions) 13682 13683 13684 13685 Chemical potential (Hartree) -0.234375000000 13686 13687*********************************************************** 13688*********************************************************** 13689 SCF history at MD=197 13690*********************************************************** 13691*********************************************************** 13692 13693 SCF= 1 NormRD= 1.000000000000 Uele= -102.102927724541 13694 SCF= 2 NormRD= 0.000094137216 Uele= -102.102877541647 13695 SCF= 3 NormRD= 0.000105630078 Uele= -102.102877225192 13696 SCF= 4 NormRD= 0.000066672350 Uele= -102.102825220114 13697 SCF= 5 NormRD= 0.000078450849 Uele= -102.102869813235 13698 SCF= 6 NormRD= 0.000022635613 Uele= -102.102851511590 13699 SCF= 7 NormRD= 0.000016189910 Uele= -102.102852496767 13700 SCF= 8 NormRD= 0.000001813091 Uele= -102.102847650559 13701 SCF= 9 NormRD= 0.000001742002 Uele= -102.102847963251 13702 SCF= 10 NormRD= 0.000001050220 Uele= -102.102848437050 13703 SCF= 11 NormRD= 0.000000394206 Uele= -102.102848405371 13704 SCF= 12 NormRD= 0.000000171144 Uele= -102.102848341508 13705 SCF= 13 NormRD= 0.000000066805 Uele= -102.102848271775 13706 SCF= 14 NormRD= 0.000000015651 Uele= -102.102848266255 13707 13708******************************************************* 13709 Total energy (Hartree) at MD =197 13710******************************************************* 13711 13712 Uele. -102.102848266255 13713 13714 Ukin. 238.731907449448 13715 UH0. -3932.292178194770 13716 UH1. 0.205044352751 13717 Una. -279.099121107493 13718 Unl. 29.755891736830 13719 Uxc0. -38.617135988547 13720 Uxc1. -38.617135988547 13721 Ucore. 3567.464652578888 13722 Uhub. 0.000000000000 13723 Ucs. 0.000000000000 13724 Uzs. 0.000000000000 13725 Uzo. 0.000000000000 13726 Uef. 0.000000000000 13727 UvdW 0.000000000000 13728 Utot. -452.468075161438 13729 13730 Note: 13731 13732 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13733 13734 Uene: band energy 13735 Ukin: kinetic energy 13736 UH0: electric part of screened Coulomb energy 13737 UH1: difference electron-electron Coulomb energy 13738 Una: neutral atom potential energy 13739 Unl: non-local potential energy 13740 Uxc0: exchange-correlation energy for alpha spin 13741 Uxc1: exchange-correlation energy for beta spin 13742 Ucore: core-core Coulomb energy 13743 Uhub: LDA+U energy 13744 Ucs: constraint energy for spin orientation 13745 Uzs: Zeeman term for spin magnetic moment 13746 Uzo: Zeeman term for orbital magnetic moment 13747 Uef: electric energy by electric field 13748 UvdW: semi-empirical vdW energy 13749 13750 (see also PRB 72, 045121(2005) for the energy contributions) 13751 13752 13753 13754 Chemical potential (Hartree) -0.234375000000 13755 13756*********************************************************** 13757*********************************************************** 13758 SCF history at MD=198 13759*********************************************************** 13760*********************************************************** 13761 13762 SCF= 1 NormRD= 1.000000000000 Uele= -102.102860658325 13763 SCF= 2 NormRD= 0.000160868550 Uele= -102.102903294774 13764 SCF= 3 NormRD= 0.000233005613 Uele= -102.102828007171 13765 SCF= 4 NormRD= 0.000034366533 Uele= -102.102869130881 13766 SCF= 5 NormRD= 0.000054709729 Uele= -102.102866439293 13767 SCF= 6 NormRD= 0.000010516268 Uele= -102.102867516654 13768 SCF= 7 NormRD= 0.000012845404 Uele= -102.102867519308 13769 13770******************************************************* 13771 Total energy (Hartree) at MD =198 13772******************************************************* 13773 13774 Uele. -102.102867519308 13775 13776 Ukin. 238.732009020547 13777 UH0. -3932.292574866280 13778 UH1. 0.205045004870 13779 Una. -279.099278394694 13780 Unl. 29.755900136719 13781 Uxc0. -38.617146393469 13782 Uxc1. -38.617146393469 13783 Ucore. 3567.465116993969 13784 Uhub. 0.000000000000 13785 Ucs. 0.000000000000 13786 Uzs. 0.000000000000 13787 Uzo. 0.000000000000 13788 Uef. 0.000000000000 13789 UvdW 0.000000000000 13790 Utot. -452.468074891806 13791 13792 Note: 13793 13794 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13795 13796 Uene: band energy 13797 Ukin: kinetic energy 13798 UH0: electric part of screened Coulomb energy 13799 UH1: difference electron-electron Coulomb energy 13800 Una: neutral atom potential energy 13801 Unl: non-local potential energy 13802 Uxc0: exchange-correlation energy for alpha spin 13803 Uxc1: exchange-correlation energy for beta spin 13804 Ucore: core-core Coulomb energy 13805 Uhub: LDA+U energy 13806 Ucs: constraint energy for spin orientation 13807 Uzs: Zeeman term for spin magnetic moment 13808 Uzo: Zeeman term for orbital magnetic moment 13809 Uef: electric energy by electric field 13810 UvdW: semi-empirical vdW energy 13811 13812 (see also PRB 72, 045121(2005) for the energy contributions) 13813 13814 13815 13816 Chemical potential (Hartree) -0.234375000000 13817 13818*********************************************************** 13819*********************************************************** 13820 SCF history at MD=199 13821*********************************************************** 13822*********************************************************** 13823 13824 SCF= 1 NormRD= 1.000000000000 Uele= -102.102439269036 13825 SCF= 2 NormRD= 0.003374473442 Uele= -102.102490821366 13826 SCF= 3 NormRD= 0.002290338869 Uele= -102.103031964186 13827 SCF= 4 NormRD= 0.004808197297 Uele= -102.101963810960 13828 SCF= 5 NormRD= 0.002896436078 Uele= -102.103480571686 13829 SCF= 6 NormRD= 0.000271661846 Uele= -102.103097592947 13830 SCF= 7 NormRD= 0.000394321700 Uele= -102.103086315199 13831 SCF= 8 NormRD= 0.000136552089 Uele= -102.103067398204 13832 SCF= 9 NormRD= 0.000050813397 Uele= -102.103083253004 13833 SCF= 10 NormRD= 0.000011723006 Uele= -102.103090696202 13834 SCF= 11 NormRD= 0.000007493883 Uele= -102.103089084417 13835 SCF= 12 NormRD= 0.000009855142 Uele= -102.103086373778 13836 SCF= 13 NormRD= 0.000001862778 Uele= -102.103085425209 13837 SCF= 14 NormRD= 0.000000893261 Uele= -102.103085889170 13838 SCF= 15 NormRD= 0.000000354548 Uele= -102.103086419003 13839 SCF= 16 NormRD= 0.000000214502 Uele= -102.103086446501 13840 SCF= 17 NormRD= 0.000000011182 Uele= -102.103086375727 13841 SCF= 18 NormRD= 0.000000023192 Uele= -102.103086378187 13842 13843******************************************************* 13844 Total energy (Hartree) at MD =199 13845******************************************************* 13846 13847 Uele. -102.103086378187 13848 13849 Ukin. 238.732405234555 13850 UH0. -3932.295578574900 13851 UH1. 0.205047433738 13852 Una. -279.099824604641 13853 Unl. 29.755938953466 13854 Uxc0. -38.617180153807 13855 Uxc1. -38.617180153807 13856 Ucore. 3567.468297730981 13857 Uhub. 0.000000000000 13858 Ucs. 0.000000000000 13859 Uzs. 0.000000000000 13860 Uzo. 0.000000000000 13861 Uef. 0.000000000000 13862 UvdW 0.000000000000 13863 Utot. -452.468074134415 13864 13865 Note: 13866 13867 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13868 13869 Uene: band energy 13870 Ukin: kinetic energy 13871 UH0: electric part of screened Coulomb energy 13872 UH1: difference electron-electron Coulomb energy 13873 Una: neutral atom potential energy 13874 Unl: non-local potential energy 13875 Uxc0: exchange-correlation energy for alpha spin 13876 Uxc1: exchange-correlation energy for beta spin 13877 Ucore: core-core Coulomb energy 13878 Uhub: LDA+U energy 13879 Ucs: constraint energy for spin orientation 13880 Uzs: Zeeman term for spin magnetic moment 13881 Uzo: Zeeman term for orbital magnetic moment 13882 Uef: electric energy by electric field 13883 UvdW: semi-empirical vdW energy 13884 13885 (see also PRB 72, 045121(2005) for the energy contributions) 13886 13887 13888 13889 Chemical potential (Hartree) -0.234375000000 13890 13891*********************************************************** 13892*********************************************************** 13893 SCF history at MD=200 13894*********************************************************** 13895*********************************************************** 13896 13897 SCF= 1 NormRD= 1.000000000000 Uele= -102.102238091663 13898 SCF= 2 NormRD= 0.001032740453 Uele= -102.102527015797 13899 SCF= 3 NormRD= 0.001525896402 Uele= -102.102035514392 13900 SCF= 4 NormRD= 0.000144292113 Uele= -102.102319672453 13901 SCF= 5 NormRD= 0.000110218552 Uele= -102.102307706485 13902 SCF= 6 NormRD= 0.000042066498 Uele= -102.102304757758 13903 SCF= 7 NormRD= 0.000027991157 Uele= -102.102305387087 13904 SCF= 8 NormRD= 0.000020750401 Uele= -102.102303690070 13905 SCF= 9 NormRD= 0.000003033472 Uele= -102.102301849057 13906 SCF= 10 NormRD= 0.000002824844 Uele= -102.102302283457 13907 SCF= 11 NormRD= 0.000001967529 Uele= -102.102302676334 13908 SCF= 12 NormRD= 0.000000206847 Uele= -102.102302913294 13909 SCF= 13 NormRD= 0.000000161268 Uele= -102.102302842425 13910 SCF= 14 NormRD= 0.000000027144 Uele= -102.102302777677 13911 SCF= 15 NormRD= 0.000000046588 Uele= -102.102302796355 13912 SCF= 16 NormRD= 0.000000011435 Uele= -102.102302803878 13913 13914******************************************************* 13915 Total energy (Hartree) at MD =200 13916******************************************************* 13917 13918 Uele. -102.102302803878 13919 13920 Ukin. 238.730952076241 13921 UH0. -3932.284987096290 13922 UH1. 0.205038704930 13923 Una. -279.097808542668 13924 Unl. 29.755800584064 13925 Uxc0. -38.617056701791 13926 Uxc1. -38.617056701791 13927 Ucore. 3567.457039199844 13928 Uhub. 0.000000000000 13929 Ucs. 0.000000000000 13930 Uzs. 0.000000000000 13931 Uzo. 0.000000000000 13932 Uef. 0.000000000000 13933 UvdW 0.000000000000 13934 Utot. -452.468078477463 13935 13936 Note: 13937 13938 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13939 13940 Uene: band energy 13941 Ukin: kinetic energy 13942 UH0: electric part of screened Coulomb energy 13943 UH1: difference electron-electron Coulomb energy 13944 Una: neutral atom potential energy 13945 Unl: non-local potential energy 13946 Uxc0: exchange-correlation energy for alpha spin 13947 Uxc1: exchange-correlation energy for beta spin 13948 Ucore: core-core Coulomb energy 13949 Uhub: LDA+U energy 13950 Ucs: constraint energy for spin orientation 13951 Uzs: Zeeman term for spin magnetic moment 13952 Uzo: Zeeman term for orbital magnetic moment 13953 Uef: electric energy by electric field 13954 UvdW: semi-empirical vdW energy 13955 13956 (see also PRB 72, 045121(2005) for the energy contributions) 13957 13958 13959 13960 Chemical potential (Hartree) -0.234375000000 13961 13962*********************************************************** 13963*********************************************************** 13964 Eigenvalues (Hartree) of SCF KS-eq. 13965*********************************************************** 13966*********************************************************** 13967 13968 Chemical Potential (Hatree) = -0.23437500000000 13969 Number of States = 112.00000000000000 13970 Eigenvalues 13971 Up-spin Down-spin 13972 13973 kloop=0 13974 k1= -0.25000 k2= -0.25000 k3= -0.25000 13975 13976 1 -2.65443695981959 -2.65443695981959 13977 2 -2.65438864892200 -2.65438864892200 13978 3 -2.65416142327009 -2.65416142327009 13979 4 -2.65412196824118 -2.65412196824118 13980 5 -1.69749051756272 -1.69749051756272 13981 6 -1.69741744607654 -1.69741744607654 13982 7 -1.69714854318891 -1.69714854318891 13983 8 -1.69702660892656 -1.69702660892656 13984 9 -1.69508581718103 -1.69508581718103 13985 10 -1.69420239860677 -1.69420239860677 13986 11 -1.69312159057480 -1.69312159057480 13987 12 -1.69256489337522 -1.69256489337522 13988 13 -1.69138205542137 -1.69138205542137 13989 14 -1.69093968253499 -1.69093968253499 13990 15 -1.69071237591408 -1.69071237591408 13991 16 -1.69059222617940 -1.69059222617940 13992 17 -0.91869360066298 -0.91869360066298 13993 18 -0.91528057458350 -0.91528057458350 13994 19 -0.89149264874457 -0.89149264874457 13995 20 -0.88738055433663 -0.88738055433663 13996 21 -0.88700533571049 -0.88700533571049 13997 22 -0.88677985449020 -0.88677985449020 13998 23 -0.87553212423186 -0.87553212423186 13999 24 -0.87517406385006 -0.87517406385006 14000 25 -0.87024713920047 -0.87024713920047 14001 26 -0.87012326510453 -0.87012326510453 14002 27 -0.46381909135508 -0.46381909135508 14003 28 -0.46284441961921 -0.46284441961921 14004 29 -0.44528596072288 -0.44528596072288 14005 30 -0.44316082282293 -0.44316082282293 14006 31 -0.43616429602211 -0.43616429602211 14007 32 -0.42362628921563 -0.42362628921563 14008 33 -0.41872950510517 -0.41872950510517 14009 34 -0.41600068431184 -0.41600068431184 14010 35 -0.41115462575263 -0.41115462575263 14011 36 -0.40376459506574 -0.40376459506574 14012 37 -0.40128882262493 -0.40128882262493 14013 38 -0.39951882470810 -0.39951882470810 14014 39 -0.38038227484390 -0.38038227484390 14015 40 -0.37651708992661 -0.37651708992661 14016 41 -0.37534813772638 -0.37534813772638 14017 42 -0.36586991000562 -0.36586991000562 14018 43 -0.36040628950098 -0.36040628950098 14019 44 -0.35818904420838 -0.35818904420838 14020 45 -0.35430971831636 -0.35430971831636 14021 46 -0.35232489806573 -0.35232489806573 14022 47 -0.34565030897323 -0.34565030897323 14023 48 -0.34050918432924 -0.34050918432924 14024 49 -0.33176927576967 -0.33176927576967 14025 50 -0.32976844633869 -0.32976844633869 14026 51 -0.31309259232702 -0.31309259232702 14027 52 -0.31084754339005 -0.31084754339005 14028 53 -0.30823368637839 -0.30823368637839 14029 54 -0.30319693574579 -0.30319693574579 14030 55 -0.29985968371722 -0.29985968371722 14031 56 -0.29701618385612 -0.29701618385612 14032 57 -0.22015283107370 -0.22015283107370 14033 58 -0.21443968984132 -0.21443968984132 14034 59 -0.17891937867293 -0.17891937867293 14035 60 -0.17822258634814 -0.17822258634814 14036 61 -0.17198743022458 -0.17198743022458 14037 62 -0.16400649288873 -0.16400649288873 14038 63 -0.16186112005367 -0.16186112005367 14039 64 -0.15877439071586 -0.15877439071586 14040 65 -0.15499862731534 -0.15499862731534 14041 66 -0.15214106994658 -0.15214106994658 14042 67 -0.14937997404041 -0.14937997404041 14043 68 -0.14683764600832 -0.14683764600832 14044 69 -0.12111199267640 -0.12111199267640 14045 70 -0.10338785217521 -0.10338785217521 14046 71 -0.10230276211846 -0.10230276211846 14047 72 -0.09253327487463 -0.09253327487463 14048 73 -0.07855391601691 -0.07855391601691 14049 74 -0.07563234004110 -0.07563234004110 14050 75 -0.07059653044303 -0.07059653044303 14051 76 -0.05856987165899 -0.05856987165899 14052 77 0.10400416351629 0.10400416351629 14053 78 0.12537548384712 0.12537548384712 14054 79 0.17160771425841 0.17160771425841 14055 80 0.22831473622172 0.22831473622172 14056 81 0.24872745925333 0.24872745925333 14057 82 0.26039616735419 0.26039616735419 14058 83 0.28724949746548 0.28724949746548 14059 84 0.30567285373391 0.30567285373391 14060 85 0.31419229146825 0.31419229146825 14061 86 0.31877602228106 0.31877602228106 14062 87 0.33363986602110 0.33363986602110 14063 88 0.35414684625785 0.35414684625785 14064 89 0.36962994509190 0.36962994509190 14065 90 0.38208464574525 0.38208464574525 14066 91 0.40351484588432 0.40351484588432 14067 92 0.42117168143597 0.42117168143597 14068 93 0.44378247705570 0.44378247705570 14069 94 0.46081569968125 0.46081569968125 14070 95 0.47097229642452 0.47097229642452 14071 96 0.49334001844465 0.49334001844465 14072 97 0.50445746962046 0.50445746962046 14073 98 0.52786251082087 0.52786251082087 14074 99 0.55664048600834 0.55664048600834 14075 100 0.58144228321540 0.58144228321540 14076 101 0.61394512920978 0.61394512920978 14077 102 0.63881857666015 0.63881857666015 14078 103 0.64798514304464 0.64798514304464 14079 104 0.66267042729721 0.66267042729721 14080 105 0.69208345590412 0.69208345590412 14081 106 0.72603722099905 0.72603722099905 14082 107 0.75728487394214 0.75728487394214 14083 108 0.77066205037780 0.77066205037780 14084 109 0.78858579506954 0.78858579506954 14085 110 0.80613912882170 0.80613912882170 14086 111 0.81449169360108 0.81449169360108 14087 112 0.84396185848976 0.84396185848976 14088 113 0.86240224409759 0.86240224409759 14089 114 0.88638622811315 0.88638622811315 14090 115 0.89826584295698 0.89826584295698 14091 116 0.91536909422717 0.91536909422717 14092 117 0.95174399880442 0.95174399880442 14093 118 0.96527121191574 0.96527121191574 14094 119 0.99986061143244 0.99986061143244 14095 120 1.00905681759369 1.00905681759369 14096 121 1.04975875747613 1.04975875747613 14097 122 1.07338974069452 1.07338974069452 14098 123 1.08737454008718 1.08737454008718 14099 124 1.12587479667994 1.12587479667994 14100 125 1.17988048567137 1.17988048567137 14101 126 1.18852381549320 1.18852381549320 14102 127 1.22227527502300 1.22227527502300 14103 128 1.24746469272090 1.24746469272090 14104 129 1.27971720389932 1.27971720389932 14105 130 1.30967304469162 1.30967304469162 14106 131 1.32867429855757 1.32867429855757 14107 132 1.36643047504110 1.36643047504110 14108 133 1.39488612838070 1.39488612838070 14109 134 1.45894829018889 1.45894829018889 14110 135 1.49195046050013 1.49195046050013 14111 136 1.51028952703189 1.51028952703189 14112 137 1.54333296972874 1.54333296972874 14113 138 1.58305295887104 1.58305295887104 14114 139 1.63718238950726 1.63718238950726 14115 140 1.66792469050500 1.66792469050500 14116 141 1.71254418655449 1.71254418655449 14117 142 1.72919557886107 1.72919557886107 14118 143 1.74679191939211 1.74679191939211 14119 144 1.79079406202137 1.79079406202137 14120 145 1.81447834808608 1.81447834808608 14121 146 1.84588734923402 1.84588734923402 14122 147 1.89270330599809 1.89270330599809 14123 148 1.91299306247634 1.91299306247634 14124 149 1.98597060762877 1.98597060762877 14125 150 2.01176506113968 2.01176506113968 14126 151 2.06381637619792 2.06381637619792 14127 152 2.09224973960201 2.09224973960201 14128 153 2.11041138496827 2.11041138496827 14129 154 2.15114963707045 2.15114963707045 14130 155 2.17140219764183 2.17140219764183 14131 156 2.18281294531643 2.18281294531643 14132 157 2.19553932117030 2.19553932117030 14133 158 2.23221329585761 2.23221329585761 14134 159 2.29569391825047 2.29569391825047 14135 160 2.34274238355438 2.34274238355438 14136 161 2.35158268046311 2.35158268046311 14137 162 2.35341565731415 2.35341565731415 14138 163 2.38804903316311 2.38804903316311 14139 164 2.40245538971182 2.40245538971182 14140 165 2.46406131084313 2.46406131084313 14141 166 2.47326084422213 2.47326084422213 14142 167 2.50771184087056 2.50771184087056 14143 168 2.51965582697991 2.51965582697991 14144 169 2.53891536885116 2.53891536885116 14145 170 2.57116808667067 2.57116808667067 14146 171 2.69503295564756 2.69503295564756 14147 172 2.83354419048615 2.83354419048615 14148 173 3.21666162264799 3.21666162264799 14149 174 3.36397078900004 3.36397078900004 14150 175 3.60133441612780 3.60133441612780 14151 176 3.63098933141165 3.63098933141165 14152 177 3.69925148176819 3.69925148176819 14153 178 3.84797674896838 3.84797674896838 14154 179 3.90110247904935 3.90110247904935 14155 180 4.13661342157981 4.13661342157981 14156 181 4.62040012058522 4.62040012058522 14157 182 4.63252628644861 4.63252628644861 14158 14159 kloop=1 14160 k1= -0.25000 k2= -0.25000 k3= 0.25000 14161 14162 1 -2.65443696058890 -2.65443696058890 14163 2 -2.65438864911681 -2.65438864911681 14164 3 -2.65416142380662 -2.65416142380662 14165 4 -2.65412196923535 -2.65412196923535 14166 5 -1.69749051828375 -1.69749051828375 14167 6 -1.69741744431276 -1.69741744431276 14168 7 -1.69714854513255 -1.69714854513255 14169 8 -1.69702660730951 -1.69702660730951 14170 9 -1.69508581668356 -1.69508581668356 14171 10 -1.69420239775299 -1.69420239775299 14172 11 -1.69312159064368 -1.69312159064368 14173 12 -1.69256489359043 -1.69256489359043 14174 13 -1.69138205537617 -1.69138205537617 14175 14 -1.69093968306965 -1.69093968306965 14176 15 -1.69071237558254 -1.69071237558254 14177 16 -1.69059222663983 -1.69059222663983 14178 17 -0.91869356043873 -0.91869356043873 14179 18 -0.91528053811438 -0.91528053811438 14180 19 -0.89149262910820 -0.89149262910820 14181 20 -0.88738054796234 -0.88738054796234 14182 21 -0.88700532754373 -0.88700532754373 14183 22 -0.88677984574893 -0.88677984574893 14184 23 -0.87553211495567 -0.87553211495567 14185 24 -0.87517407475267 -0.87517407475267 14186 25 -0.87024716513717 -0.87024716513717 14187 26 -0.87012320965669 -0.87012320965669 14188 27 -0.46381910911474 -0.46381910911474 14189 28 -0.46284443003465 -0.46284443003465 14190 29 -0.44528599449300 -0.44528599449300 14191 30 -0.44316082742292 -0.44316082742292 14192 31 -0.43616436239178 -0.43616436239178 14193 32 -0.42362643065162 -0.42362643065162 14194 33 -0.41872975428603 -0.41872975428603 14195 34 -0.41600098533108 -0.41600098533108 14196 35 -0.41115485008314 -0.41115485008314 14197 36 -0.40376482853269 -0.40376482853269 14198 37 -0.40128905656550 -0.40128905656550 14199 38 -0.39951912059541 -0.39951912059541 14200 39 -0.38038249238315 -0.38038249238315 14201 40 -0.37651731681790 -0.37651731681790 14202 41 -0.37534838152302 -0.37534838152302 14203 42 -0.36586986753761 -0.36586986753761 14204 43 -0.36040617311229 -0.36040617311229 14205 44 -0.35818901354334 -0.35818901354334 14206 45 -0.35430951760693 -0.35430951760693 14207 46 -0.35232498442501 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1.24746330495356 1.24746330495356 14662 129 1.27971733079645 1.27971733079645 14663 130 1.30967102045894 1.30967102045894 14664 131 1.32867437715455 1.32867437715455 14665 132 1.36642599212201 1.36642599212201 14666 133 1.39488448905431 1.39488448905431 14667 134 1.45894875836068 1.45894875836068 14668 135 1.49194912515006 1.49194912515006 14669 136 1.51028767842836 1.51028767842836 14670 137 1.54333106451723 1.54333106451723 14671 138 1.58305246716996 1.58305246716996 14672 139 1.63718149676489 1.63718149676489 14673 140 1.66792107516008 1.66792107516008 14674 141 1.71254376313166 1.71254376313166 14675 142 1.72919363535885 1.72919363535885 14676 143 1.74679143640261 1.74679143640261 14677 144 1.79079235725504 1.79079235725504 14678 145 1.81447743408435 1.81447743408435 14679 146 1.84588612115665 1.84588612115665 14680 147 1.89270326596702 1.89270326596702 14681 148 1.91298927280830 1.91298927280830 14682 149 1.98597139521528 1.98597139521528 14683 150 2.01176314301439 2.01176314301439 14684 151 2.06381529345211 2.06381529345211 14685 152 2.09225138108652 2.09225138108652 14686 153 2.11041141822463 2.11041141822463 14687 154 2.15115086262623 2.15115086262623 14688 155 2.17140068881375 2.17140068881375 14689 156 2.18281354576667 2.18281354576667 14690 157 2.19553844231232 2.19553844231232 14691 158 2.23221189931883 2.23221189931883 14692 159 2.29569387962792 2.29569387962792 14693 160 2.34273909222338 2.34273909222338 14694 161 2.35158432391628 2.35158432391628 14695 162 2.35341559867011 2.35341559867011 14696 163 2.38804785788773 2.38804785788773 14697 164 2.40245434401491 2.40245434401491 14698 165 2.46406161779810 2.46406161779810 14699 166 2.47326027161318 2.47326027161318 14700 167 2.50771297989304 2.50771297989304 14701 168 2.51965572144445 2.51965572144445 14702 169 2.53891442984425 2.53891442984425 14703 170 2.57116825388639 2.57116825388639 14704 171 2.69503407790214 2.69503407790214 14705 172 2.83354923975361 2.83354923975361 14706 173 3.21665643796564 3.21665643796564 14707 174 3.36396808291289 3.36396808291289 14708 175 3.60132505706033 3.60132505706033 14709 176 3.63097479503665 3.63097479503665 14710 177 3.69924673215183 3.69924673215183 14711 178 3.84797096690280 3.84797096690280 14712 179 3.90109627010147 3.90109627010147 14713 180 4.13661264542174 4.13661264542174 14714 181 4.62039892029422 4.62039892029422 14715 182 4.63252202846177 4.63252202846177 14716 14717*********************************************************** 14718*********************************************************** 14719 History of geometry optimization 14720*********************************************************** 14721*********************************************************** 14722 14723 MD_iter SD_scaling |Maximum force| Maximum step Utot 14724 (Hartree/Bohr) (Ang) (Hartree) 14725 14726 1 1.25981732 0.01210202 0.00806802 -452.46384005 14727 2 1.25981732 0.00718475 0.00478983 -452.46459892 14728 3 1.25981732 0.00664682 0.00443122 -452.46509217 14729 4 1.25981732 0.00612334 0.00408223 -452.46549622 14730 5 3.14954329 0.00571087 0.00951812 -452.46583239 14731 6 3.14954329 0.00472117 0.00786861 -452.46648960 14732 7 3.14954329 0.00383924 0.00639874 -452.46691315 14733 8 3.14954329 0.00314647 0.00524412 -452.46718722 14734 9 7.87385822 0.00254150 0.01058960 -452.46737602 14735 10 7.87385822 0.00969724 0.00153947 -452.46746836 14736 11 7.87385822 0.00681336 0.00364312 -452.46757068 14737 12 7.87385822 0.00198663 0.00031560 -452.46768658 14738 13 7.87385822 0.00200718 0.00888264 -452.46768132 14739 14 7.87385822 0.00128072 0.00514065 -452.46780244 14740 15 7.87385822 0.00104609 0.00072366 -452.46785372 14741 16 7.87385822 0.00103744 0.00383754 -452.46786168 14742 17 7.87385822 0.00103964 0.00066573 -452.46789479 14743 18 7.87385822 0.00104256 0.00211480 -452.46790081 14744 19 7.87385822 0.00110602 0.00088303 -452.46792119 14745 20 7.87385822 0.00106447 0.00035221 -452.46791485 14746 21 7.87385822 0.00104944 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7.87385822 0.00022130 0.00272825 -452.46806526 14783 58 7.87385822 0.00020921 0.00103459 -452.46807283 14784 59 7.87385822 0.00019600 0.00165946 -452.46807118 14785 60 7.87385822 0.00025935 0.00087330 -452.46807387 14786 61 7.87385822 0.00018305 0.00003542 -452.46807246 14787 62 7.87385822 0.00018822 0.00061019 -452.46807251 14788 63 7.87385822 0.00018655 0.00016760 -452.46807372 14789 64 7.87385822 0.00018770 0.00044242 -452.46807395 14790 65 7.87385822 0.00020790 0.00075959 -452.46807487 14791 66 7.87385822 0.00019103 0.00067109 -452.46807338 14792 67 7.87385822 0.00020426 0.00123203 -452.46807211 14793 68 7.87385822 0.00019722 0.00040264 -452.46807446 14794 69 7.87385822 0.00021859 0.00063913 -452.46807534 14795 70 7.87385822 0.00018733 0.00124423 -452.46807383 14796 71 7.87385822 0.00020783 0.00124121 -452.46807182 14797 72 7.87385822 0.00018684 0.00026543 -452.46807387 14798 73 7.87385822 0.00019659 0.00025607 -452.46807459 14799 74 7.87385822 0.00021035 0.00159394 -452.46807502 14800 75 7.87385822 0.00019779 0.00118325 -452.46807207 14801 76 7.87385822 0.00019106 0.00005853 -452.46807441 14802 77 7.87385822 0.00019651 0.00026461 -452.46807393 14803 78 7.87385822 0.00019455 0.00086408 -452.46807465 14804 79 7.87385822 0.00017996 0.00063866 -452.46807304 14805 80 7.87385822 0.00018380 0.00064549 -452.46807451 14806 81 7.87385822 0.00018243 0.00024865 -452.46807349 14807 82 7.87385822 0.00018425 0.00001380 -452.46807397 14808 83 7.87385822 0.00018478 0.00010859 -452.46807410 14809 84 7.87385822 0.00018509 0.00107565 -452.46807426 14810 85 7.87385822 0.00021341 0.00099800 -452.46807593 14811 86 7.87385822 0.00018517 0.00003883 -452.46807445 14812 87 7.87385822 0.00018651 0.00012889 -452.46807435 14813 88 7.87385822 0.00018785 0.00041461 -452.46807425 14814 89 7.87385822 0.00019712 0.00042461 -452.46807473 14815 90 7.87385822 0.00018648 0.00007779 -452.46807436 14816 91 7.87385822 0.00018605 0.00006645 -452.46807442 14817 92 7.87385822 0.00018678 0.00044128 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0.00017062 0.00005707 -452.46807492 14836 111 7.87385822 0.00017091 0.00079883 -452.46807491 14837 112 7.87385822 0.00014410 0.00035627 -452.46807455 14838 113 7.87385822 0.00015580 0.00035700 -452.46807487 14839 114 7.87385822 0.00014354 0.00012696 -452.46807489 14840 115 7.87385822 0.00014892 0.00035357 -452.46807491 14841 116 7.87385822 0.00014580 0.00034576 -452.46807530 14842 117 7.87385822 0.00014037 0.00014421 -452.46807549 14843 118 7.87385822 0.00013568 0.00044920 -452.46807546 14844 119 7.87385822 0.00013164 0.00015870 -452.46807612 14845 120 7.87385822 0.00013471 0.00004403 -452.46807596 14846 121 7.87385822 0.00013568 0.00014188 -452.46807605 14847 122 7.87385822 0.00013786 0.00032816 -452.46807618 14848 123 7.87385822 0.00013665 0.00009924 -452.46807572 14849 124 7.87385822 0.00013759 0.00004373 -452.46807576 14850 125 7.87385822 0.00013892 0.00000945 -452.46807587 14851 126 7.87385822 0.00013938 0.00007790 -452.46807588 14852 127 7.87385822 0.00013575 0.00021416 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7.87385822 0.00012460 0.00037762 -452.46807540 14871 146 7.87385822 0.00011543 0.00016456 -452.46807509 14872 147 7.87385822 0.00011922 0.00026902 -452.46807496 14873 148 7.87385822 0.00012673 0.00024890 -452.46807551 14874 149 7.87385822 0.00012477 0.00037748 -452.46807541 14875 150 7.87385822 0.00011959 0.00022650 -452.46807501 14876 151 7.87385822 0.00011702 0.00027775 -452.46807525 14877 152 7.87385822 0.00012077 0.00008001 -452.46807498 14878 153 7.87385822 0.00012251 0.00015444 -452.46807526 14879 154 7.87385822 0.00012162 0.00131587 -452.46807552 14880 155 7.87385822 0.00015642 0.00083943 -452.46807690 14881 156 7.87385822 0.00013501 0.00068374 -452.46807553 14882 157 7.87385822 0.00012498 0.00012507 -452.46807546 14883 158 7.87385822 0.00012787 0.00044026 -452.46807484 14884 159 7.87385822 0.00012422 0.00122111 -452.46807506 14885 160 7.87385822 0.00015810 0.00067347 -452.46807688 14886 161 7.87385822 0.00012413 0.00107091 -452.46807595 14887 162 7.87385822 0.00012808 0.00029481 -452.46807480 14888 163 7.87385822 0.00012171 0.00017769 -452.46807505 14889 164 7.87385822 0.00012438 0.00103710 -452.46807527 14890 165 7.87385822 0.00011847 0.00051057 -452.46807574 14891 166 7.87385822 0.00012195 0.00121205 -452.46807569 14892 167 7.87385822 0.00013215 0.00048740 -452.46807466 14893 168 7.87385822 0.00012556 0.00097836 -452.46807499 14894 169 7.87385822 0.00012172 0.00015730 -452.46807596 14895 170 7.87385822 0.00011955 0.00109872 -452.46807607 14896 171 7.87385822 0.00012808 0.00082685 -452.46807480 14897 172 7.87385822 0.00013185 0.00031406 -452.46807582 14898 173 7.87385822 0.00013246 0.00015058 -452.46807526 14899 174 7.87385822 0.00013750 0.00020285 -452.46807543 14900 175 7.87385822 0.00013655 0.00029491 -452.46807593 14901 176 7.87385822 0.00013918 0.00024332 -452.46807614 14902 177 7.87385822 0.00013439 0.00073613 -452.46807679 14903 178 7.87385822 0.00014333 0.00157219 -452.46807516 14904 179 7.87385822 0.00015356 0.00048107 -452.46807767 14905 180 7.87385822 0.00012188 0.00098064 -452.46807700 14906 181 7.87385822 0.00013993 0.00020525 -452.46807517 14907 182 7.87385822 0.00013976 0.00216876 -452.46807508 14908 183 7.87385822 0.00022696 0.00391166 -452.46807838 14909 184 7.87385822 0.00019739 0.00354842 -452.46807364 14910 185 7.87385822 0.00024772 0.00101399 -452.46807780 14911 186 7.87385822 0.00014062 0.00194261 -452.46807659 14912 187 7.87385822 0.00029567 0.00225276 -452.46807899 14913 188 7.87385822 0.00012479 0.00082422 -452.46807584 14914 189 7.87385822 0.00014718 0.00044407 -452.46807475 14915 190 7.87385822 0.00012553 0.00109249 -452.46807519 14916 191 7.87385822 0.00012224 0.00068983 -452.46807692 14917 192 7.87385822 0.00012624 0.00016502 -452.46807598 14918 193 7.87385822 0.00013043 0.00100420 -452.46807596 14919 194 7.87385822 0.00013485 0.00187065 -452.46807521 14920 195 7.87385822 0.00012559 0.00152102 -452.46807708 14921 196 7.87385822 0.00012683 0.00007848 -452.46807509 14922 197 7.87385822 0.00012913 0.00009218 -452.46807516 14923 198 7.87385822 0.00012598 0.00096090 -452.46807489 14924 199 7.87385822 0.00013136 0.00343739 -452.46807413 14925 200 7.87385822 0.00031503 0.00111153 -452.46807848 14926 14927*********************************************************** 14928*********************************************************** 14929 Mulliken populations 14930*********************************************************** 14931*********************************************************** 14932 14933 Total spin moment (muB) 0.000000000 14934 14935 Up spin Down spin Sum Diff 14936 1 V 6.342471325 6.342471325 12.684942650 0.000000000 14937 2 V 6.341976014 6.341976014 12.683952027 0.000000000 14938 3 V 6.341975994 6.341975994 12.683951989 0.000000000 14939 4 V 6.342471780 6.342471780 12.684943560 0.000000000 14940 5 O 3.017537879 3.017537879 6.035075759 0.000000000 14941 6 O 3.017852926 3.017852926 6.035705853 0.000000000 14942 7 O 3.017853165 3.017853165 6.035706330 0.000000000 14943 8 O 3.017538137 3.017538137 6.035076274 0.000000000 14944 9 O 3.110845375 3.110845375 6.221690751 0.000000000 14945 10 O 3.110938880 3.110938880 6.221877760 0.000000000 14946 11 O 3.110938730 3.110938730 6.221877459 0.000000000 14947 12 O 3.110845441 3.110845441 6.221690881 0.000000000 14948 13 O 3.058377284 3.058377284 6.116754568 0.000000000 14949 14 O 3.058377070 3.058377070 6.116754140 0.000000000 14950 14951 Sum of MulP: up = 56.00000 down = 56.00000 14952 total= 112.00000 ideal(neutral)= 112.00000 14953 14954 14955 Decomposed Mulliken populations 14956 14957 1 V Up spin Down spin Sum Diff 14958 multiple 14959 s 0 1.005161585 1.005161585 2.010323171 0.000000000 14960 sum over m 1.005161585 1.005161585 2.010323171 0.000000000 14961 s 1 0.157437071 0.157437071 0.314874143 0.000000000 14962 sum over m 0.157437071 0.157437071 0.314874143 0.000000000 14963 sum over m+mul 1.162598657 1.162598657 2.325197313 0.000000000 14964 px 0 1.004017530 1.004017530 2.008035060 0.000000000 14965 py 0 1.004271621 1.004271621 2.008543243 0.000000000 14966 pz 0 1.001916593 1.001916593 2.003833186 0.000000000 14967 sum over m 3.010205744 3.010205744 6.020411489 0.000000000 14968 px 1 0.122659551 0.122659551 0.245319103 0.000000000 14969 py 1 0.143539779 0.143539779 0.287079558 0.000000000 14970 pz 1 0.093097094 0.093097094 0.186194188 0.000000000 14971 sum over m 0.359296424 0.359296424 0.718592848 0.000000000 14972 sum over m+mul 3.369502168 3.369502168 6.739004337 0.000000000 14973 d3z^2-r^2 0 0.402092205 0.402092205 0.804184411 0.000000000 14974 dx^2-y^2 0 0.351681672 0.351681672 0.703363345 0.000000000 14975 dxy 0 0.273969751 0.273969751 0.547939501 0.000000000 14976 dxz 0 0.393638123 0.393638123 0.787276246 0.000000000 14977 dyz 0 0.388988748 0.388988748 0.777977497 0.000000000 14978 sum over m 1.810370500 1.810370500 3.620740999 0.000000000 14979 sum over m+mul 1.810370500 1.810370500 3.620740999 0.000000000 14980 14981 2 V Up spin Down spin Sum Diff 14982 multiple 14983 s 0 1.005141297 1.005141297 2.010282593 0.000000000 14984 sum over m 1.005141297 1.005141297 2.010282593 0.000000000 14985 s 1 0.157158940 0.157158940 0.314317881 0.000000000 14986 sum over m 0.157158940 0.157158940 0.314317881 0.000000000 14987 sum over m+mul 1.162300237 1.162300237 2.324600474 0.000000000 14988 px 0 1.003935404 1.003935404 2.007870809 0.000000000 14989 py 0 1.004274685 1.004274685 2.008549370 0.000000000 14990 pz 0 1.001926073 1.001926073 2.003852147 0.000000000 14991 sum over m 3.010136163 3.010136163 6.020272325 0.000000000 14992 px 1 0.122259100 0.122259100 0.244518199 0.000000000 14993 py 1 0.143528757 0.143528757 0.287057515 0.000000000 14994 pz 1 0.093006358 0.093006358 0.186012716 0.000000000 14995 sum over m 0.358794215 0.358794215 0.717588430 0.000000000 14996 sum over m+mul 3.368930377 3.368930377 6.737860755 0.000000000 14997 d3z^2-r^2 0 0.402014055 0.402014055 0.804028111 0.000000000 14998 dx^2-y^2 0 0.351149163 0.351149163 0.702298325 0.000000000 14999 dxy 0 0.275039547 0.275039547 0.550079095 0.000000000 15000 dxz 0 0.393490888 0.393490888 0.786981777 0.000000000 15001 dyz 0 0.389051745 0.389051745 0.778103491 0.000000000 15002 sum over m 1.810745399 1.810745399 3.621490798 0.000000000 15003 sum over m+mul 1.810745399 1.810745399 3.621490798 0.000000000 15004 15005 3 V Up spin Down spin Sum Diff 15006 multiple 15007 s 0 1.005141286 1.005141286 2.010282572 0.000000000 15008 sum over m 1.005141286 1.005141286 2.010282572 0.000000000 15009 s 1 0.157158742 0.157158742 0.314317483 0.000000000 15010 sum over m 0.157158742 0.157158742 0.314317483 0.000000000 15011 sum over m+mul 1.162300027 1.162300027 2.324600055 0.000000000 15012 px 0 1.003935405 1.003935405 2.007870811 0.000000000 15013 py 0 1.004274737 1.004274737 2.008549474 0.000000000 15014 pz 0 1.001926041 1.001926041 2.003852083 0.000000000 15015 sum over m 3.010136184 3.010136184 6.020272367 0.000000000 15016 px 1 0.122259130 0.122259130 0.244518260 0.000000000 15017 py 1 0.143528918 0.143528918 0.287057837 0.000000000 15018 pz 1 0.093006306 0.093006306 0.186012611 0.000000000 15019 sum over m 0.358794354 0.358794354 0.717588709 0.000000000 15020 sum over m+mul 3.368930538 3.368930538 6.737861076 0.000000000 15021 d3z^2-r^2 0 0.402014001 0.402014001 0.804028001 0.000000000 15022 dx^2-y^2 0 0.351149116 0.351149116 0.702298232 0.000000000 15023 dxy 0 0.275039582 0.275039582 0.550079164 0.000000000 15024 dxz 0 0.393490963 0.393490963 0.786981926 0.000000000 15025 dyz 0 0.389051767 0.389051767 0.778103535 0.000000000 15026 sum over m 1.810745429 1.810745429 3.621490858 0.000000000 15027 sum over m+mul 1.810745429 1.810745429 3.621490858 0.000000000 15028 15029 4 V Up spin Down spin Sum Diff 15030 multiple 15031 s 0 1.005161530 1.005161530 2.010323060 0.000000000 15032 sum over m 1.005161530 1.005161530 2.010323060 0.000000000 15033 s 1 0.157436773 0.157436773 0.314873547 0.000000000 15034 sum over m 0.157436773 0.157436773 0.314873547 0.000000000 15035 sum over m+mul 1.162598303 1.162598303 2.325196607 0.000000000 15036 px 0 1.004017487 1.004017487 2.008034974 0.000000000 15037 py 0 1.004271668 1.004271668 2.008543336 0.000000000 15038 pz 0 1.001916582 1.001916582 2.003833164 0.000000000 15039 sum over m 3.010205737 3.010205737 6.020411474 0.000000000 15040 px 1 0.122659850 0.122659850 0.245319701 0.000000000 15041 py 1 0.143540172 0.143540172 0.287080345 0.000000000 15042 pz 1 0.093097268 0.093097268 0.186194537 0.000000000 15043 sum over m 0.359297291 0.359297291 0.718594582 0.000000000 15044 sum over m+mul 3.369503028 3.369503028 6.739006057 0.000000000 15045 d3z^2-r^2 0 0.402092200 0.402092200 0.804184399 0.000000000 15046 dx^2-y^2 0 0.351681652 0.351681652 0.703363304 0.000000000 15047 dxy 0 0.273969806 0.273969806 0.547939612 0.000000000 15048 dxz 0 0.393638061 0.393638061 0.787276121 0.000000000 15049 dyz 0 0.388988730 0.388988730 0.777977460 0.000000000 15050 sum over m 1.810370448 1.810370448 3.620740897 0.000000000 15051 sum over m+mul 1.810370448 1.810370448 3.620740897 0.000000000 15052 15053 5 O Up spin Down spin Sum Diff 15054 multiple 15055 s 0 0.943220781 0.943220781 1.886441562 0.000000000 15056 sum over m 0.943220781 0.943220781 1.886441562 0.000000000 15057 s 1 0.000576788 0.000576788 0.001153577 0.000000000 15058 sum over m 0.000576788 0.000576788 0.001153577 0.000000000 15059 sum over m+mul 0.943797569 0.943797569 1.887595138 0.000000000 15060 px 0 0.700822906 0.700822906 1.401645812 0.000000000 15061 py 0 0.693750519 0.693750519 1.387501039 0.000000000 15062 pz 0 0.712063207 0.712063207 1.424126413 0.000000000 15063 sum over m 2.106636632 2.106636632 4.213273264 0.000000000 15064 px 1 -0.005044971 -0.005044971 -0.010089942 0.000000000 15065 py 1 -0.004798157 -0.004798157 -0.009596313 0.000000000 15066 pz 1 -0.003267038 -0.003267038 -0.006534077 0.000000000 15067 sum over m -0.013110166 -0.013110166 -0.026220332 0.000000000 15068 sum over m+mul 2.093526466 2.093526466 4.187052932 0.000000000 15069 d3z^2-r^2 0 -0.004414207 -0.004414207 -0.008828415 0.000000000 15070 dx^2-y^2 0 -0.000860489 -0.000860489 -0.001720977 0.000000000 15071 dxy 0 -0.001577671 -0.001577671 -0.003155342 0.000000000 15072 dxz 0 -0.006488647 -0.006488647 -0.012977294 0.000000000 15073 dyz 0 -0.006445142 -0.006445142 -0.012890284 0.000000000 15074 sum over m -0.019786156 -0.019786156 -0.039572312 0.000000000 15075 sum over m+mul -0.019786156 -0.019786156 -0.039572312 0.000000000 15076 15077 6 O Up spin Down spin Sum Diff 15078 multiple 15079 s 0 0.943203009 0.943203009 1.886406019 0.000000000 15080 sum over m 0.943203009 0.943203009 1.886406019 0.000000000 15081 s 1 0.000577701 0.000577701 0.001155402 0.000000000 15082 sum over m 0.000577701 0.000577701 0.001155402 0.000000000 15083 sum over m+mul 0.943780710 0.943780710 1.887561421 0.000000000 15084 px 0 0.701102047 0.701102047 1.402204094 0.000000000 15085 py 0 0.693807943 0.693807943 1.387615886 0.000000000 15086 pz 0 0.712037038 0.712037038 1.424074076 0.000000000 15087 sum over m 2.106947028 2.106947028 4.213894056 0.000000000 15088 px 1 -0.005032390 -0.005032390 -0.010064781 0.000000000 15089 py 1 -0.004801974 -0.004801974 -0.009603949 0.000000000 15090 pz 1 -0.003266896 -0.003266896 -0.006533793 0.000000000 15091 sum over m -0.013101261 -0.013101261 -0.026202522 0.000000000 15092 sum over m+mul 2.093845767 2.093845767 4.187691534 0.000000000 15093 d3z^2-r^2 0 -0.004411829 -0.004411829 -0.008823657 0.000000000 15094 dx^2-y^2 0 -0.000858619 -0.000858619 -0.001717238 0.000000000 15095 dxy 0 -0.001586631 -0.001586631 -0.003173263 0.000000000 15096 dxz 0 -0.006470206 -0.006470206 -0.012940411 0.000000000 15097 dyz 0 -0.006446266 -0.006446266 -0.012892532 0.000000000 15098 sum over m -0.019773551 -0.019773551 -0.039547102 0.000000000 15099 sum over m+mul -0.019773551 -0.019773551 -0.039547102 0.000000000 15100 15101 7 O Up spin Down spin Sum Diff 15102 multiple 15103 s 0 0.943202999 0.943202999 1.886405999 0.000000000 15104 sum over m 0.943202999 0.943202999 1.886405999 0.000000000 15105 s 1 0.000577706 0.000577706 0.001155413 0.000000000 15106 sum over m 0.000577706 0.000577706 0.001155413 0.000000000 15107 sum over m+mul 0.943780706 0.943780706 1.887561412 0.000000000 15108 px 0 0.701102106 0.701102106 1.402204211 0.000000000 15109 py 0 0.693808007 0.693808007 1.387616014 0.000000000 15110 pz 0 0.712037112 0.712037112 1.424074225 0.000000000 15111 sum over m 2.106947225 2.106947225 4.213894449 0.000000000 15112 px 1 -0.005032388 -0.005032388 -0.010064777 0.000000000 15113 py 1 -0.004801972 -0.004801972 -0.009603944 0.000000000 15114 pz 1 -0.003266878 -0.003266878 -0.006533756 0.000000000 15115 sum over m -0.013101239 -0.013101239 -0.026202477 0.000000000 15116 sum over m+mul 2.093845986 2.093845986 4.187691972 0.000000000 15117 d3z^2-r^2 0 -0.004411803 -0.004411803 -0.008823606 0.000000000 15118 dx^2-y^2 0 -0.000858617 -0.000858617 -0.001717235 0.000000000 15119 dxy 0 -0.001586634 -0.001586634 -0.003173268 0.000000000 15120 dxz 0 -0.006470198 -0.006470198 -0.012940396 0.000000000 15121 dyz 0 -0.006446275 -0.006446275 -0.012892549 0.000000000 15122 sum over m -0.019773527 -0.019773527 -0.039547054 0.000000000 15123 sum over m+mul -0.019773527 -0.019773527 -0.039547054 0.000000000 15124 15125 8 O Up spin Down spin Sum Diff 15126 multiple 15127 s 0 0.943220821 0.943220821 1.886441643 0.000000000 15128 sum over m 0.943220821 0.943220821 1.886441643 0.000000000 15129 s 1 0.000576783 0.000576783 0.001153566 0.000000000 15130 sum over m 0.000576783 0.000576783 0.001153566 0.000000000 15131 sum over m+mul 0.943797605 0.943797605 1.887595209 0.000000000 15132 px 0 0.700823025 0.700823025 1.401646050 0.000000000 15133 py 0 0.693750582 0.693750582 1.387501165 0.000000000 15134 pz 0 0.712063260 0.712063260 1.424126521 0.000000000 15135 sum over m 2.106636868 2.106636868 4.213273736 0.000000000 15136 px 1 -0.005044958 -0.005044958 -0.010089917 0.000000000 15137 py 1 -0.004798155 -0.004798155 -0.009596311 0.000000000 15138 pz 1 -0.003267021 -0.003267021 -0.006534042 0.000000000 15139 sum over m -0.013110135 -0.013110135 -0.026220270 0.000000000 15140 sum over m+mul 2.093526733 2.093526733 4.187053466 0.000000000 15141 d3z^2-r^2 0 -0.004414234 -0.004414234 -0.008828468 0.000000000 15142 dx^2-y^2 0 -0.000860488 -0.000860488 -0.001720976 0.000000000 15143 dxy 0 -0.001577669 -0.001577669 -0.003155337 0.000000000 15144 dxz 0 -0.006488658 -0.006488658 -0.012977317 0.000000000 15145 dyz 0 -0.006445152 -0.006445152 -0.012890304 0.000000000 15146 sum over m -0.019786201 -0.019786201 -0.039572401 0.000000000 15147 sum over m+mul -0.019786201 -0.019786201 -0.039572401 0.000000000 15148 15149 9 O Up spin Down spin Sum Diff 15150 multiple 15151 s 0 0.905550086 0.905550086 1.811100171 0.000000000 15152 sum over m 0.905550086 0.905550086 1.811100171 0.000000000 15153 s 1 -0.002378404 -0.002378404 -0.004756808 0.000000000 15154 sum over m -0.002378404 -0.002378404 -0.004756808 0.000000000 15155 sum over m+mul 0.903171682 0.903171682 1.806343363 0.000000000 15156 px 0 0.748968310 0.748968310 1.497936619 0.000000000 15157 py 0 0.691444225 0.691444225 1.382888450 0.000000000 15158 pz 0 0.812655348 0.812655348 1.625310697 0.000000000 15159 sum over m 2.253067883 2.253067883 4.506135766 0.000000000 15160 px 1 -0.010161436 -0.010161436 -0.020322872 0.000000000 15161 py 1 -0.002198122 -0.002198122 -0.004396243 0.000000000 15162 pz 1 -0.008186002 -0.008186002 -0.016372004 0.000000000 15163 sum over m -0.020545559 -0.020545559 -0.041091119 0.000000000 15164 sum over m+mul 2.232522324 2.232522324 4.465044648 0.000000000 15165 d3z^2-r^2 0 -0.002836746 -0.002836746 -0.005673493 0.000000000 15166 dx^2-y^2 0 -0.005761974 -0.005761974 -0.011523948 0.000000000 15167 dxy 0 -0.006790115 -0.006790115 -0.013580229 0.000000000 15168 dxz 0 -0.003699194 -0.003699194 -0.007398388 0.000000000 15169 dyz 0 -0.005760601 -0.005760601 -0.011521202 0.000000000 15170 sum over m -0.024848630 -0.024848630 -0.049697260 0.000000000 15171 sum over m+mul -0.024848630 -0.024848630 -0.049697260 0.000000000 15172 15173 10 O Up spin Down spin Sum Diff 15174 multiple 15175 s 0 0.905785398 0.905785398 1.811570796 0.000000000 15176 sum over m 0.905785398 0.905785398 1.811570796 0.000000000 15177 s 1 -0.002386120 -0.002386120 -0.004772240 0.000000000 15178 sum over m -0.002386120 -0.002386120 -0.004772240 0.000000000 15179 sum over m+mul 0.903399278 0.903399278 1.806798556 0.000000000 15180 px 0 0.748886899 0.748886899 1.497773797 0.000000000 15181 py 0 0.691110788 0.691110788 1.382221575 0.000000000 15182 pz 0 0.812907666 0.812907666 1.625815333 0.000000000 15183 sum over m 2.252905352 2.252905352 4.505810705 0.000000000 15184 px 1 -0.010237796 -0.010237796 -0.020475592 0.000000000 15185 py 1 -0.002170823 -0.002170823 -0.004341645 0.000000000 15186 pz 1 -0.008164814 -0.008164814 -0.016329629 0.000000000 15187 sum over m -0.020573433 -0.020573433 -0.041146867 0.000000000 15188 sum over m+mul 2.232331919 2.232331919 4.464663838 0.000000000 15189 d3z^2-r^2 0 -0.002835814 -0.002835814 -0.005671628 0.000000000 15190 dx^2-y^2 0 -0.005744783 -0.005744783 -0.011489566 0.000000000 15191 dxy 0 -0.006771725 -0.006771725 -0.013543449 0.000000000 15192 dxz 0 -0.003674759 -0.003674759 -0.007349518 0.000000000 15193 dyz 0 -0.005765236 -0.005765236 -0.011530472 0.000000000 15194 sum over m -0.024792317 -0.024792317 -0.049584634 0.000000000 15195 sum over m+mul -0.024792317 -0.024792317 -0.049584634 0.000000000 15196 15197 11 O Up spin Down spin Sum Diff 15198 multiple 15199 s 0 0.905785269 0.905785269 1.811570537 0.000000000 15200 sum over m 0.905785269 0.905785269 1.811570537 0.000000000 15201 s 1 -0.002386128 -0.002386128 -0.004772256 0.000000000 15202 sum over m -0.002386128 -0.002386128 -0.004772256 0.000000000 15203 sum over m+mul 0.903399141 0.903399141 1.806798281 0.000000000 15204 px 0 0.748886920 0.748886920 1.497773841 0.000000000 15205 py 0 0.691110757 0.691110757 1.382221514 0.000000000 15206 pz 0 0.812907672 0.812907672 1.625815344 0.000000000 15207 sum over m 2.252905349 2.252905349 4.505810699 0.000000000 15208 px 1 -0.010237828 -0.010237828 -0.020475656 0.000000000 15209 py 1 -0.002170785 -0.002170785 -0.004341571 0.000000000 15210 pz 1 -0.008164812 -0.008164812 -0.016329624 0.000000000 15211 sum over m -0.020573426 -0.020573426 -0.041146851 0.000000000 15212 sum over m+mul 2.232331924 2.232331924 4.464663848 0.000000000 15213 d3z^2-r^2 0 -0.002835818 -0.002835818 -0.005671636 0.000000000 15214 dx^2-y^2 0 -0.005744788 -0.005744788 -0.011489576 0.000000000 15215 dxy 0 -0.006771736 -0.006771736 -0.013543472 0.000000000 15216 dxz 0 -0.003674755 -0.003674755 -0.007349510 0.000000000 15217 dyz 0 -0.005765238 -0.005765238 -0.011530476 0.000000000 15218 sum over m -0.024792335 -0.024792335 -0.049584670 0.000000000 15219 sum over m+mul -0.024792335 -0.024792335 -0.049584670 0.000000000 15220 15221 12 O Up spin Down spin Sum Diff 15222 multiple 15223 s 0 0.905549888 0.905549888 1.811099776 0.000000000 15224 sum over m 0.905549888 0.905549888 1.811099776 0.000000000 15225 s 1 -0.002378403 -0.002378403 -0.004756806 0.000000000 15226 sum over m -0.002378403 -0.002378403 -0.004756806 0.000000000 15227 sum over m+mul 0.903171485 0.903171485 1.806342970 0.000000000 15228 px 0 0.748968420 0.748968420 1.497936840 0.000000000 15229 py 0 0.691444340 0.691444340 1.382888680 0.000000000 15230 pz 0 0.812655338 0.812655338 1.625310675 0.000000000 15231 sum over m 2.253068098 2.253068098 4.506136195 0.000000000 15232 px 1 -0.010161399 -0.010161399 -0.020322798 0.000000000 15233 py 1 -0.002198116 -0.002198116 -0.004396233 0.000000000 15234 pz 1 -0.008185992 -0.008185992 -0.016371983 0.000000000 15235 sum over m -0.020545507 -0.020545507 -0.041091014 0.000000000 15236 sum over m+mul 2.232522591 2.232522591 4.465045182 0.000000000 15237 d3z^2-r^2 0 -0.002836747 -0.002836747 -0.005673493 0.000000000 15238 dx^2-y^2 0 -0.005761978 -0.005761978 -0.011523956 0.000000000 15239 dxy 0 -0.006790114 -0.006790114 -0.013580229 0.000000000 15240 dxz 0 -0.003699195 -0.003699195 -0.007398389 0.000000000 15241 dyz 0 -0.005760601 -0.005760601 -0.011521203 0.000000000 15242 sum over m -0.024848635 -0.024848635 -0.049697270 0.000000000 15243 sum over m+mul -0.024848635 -0.024848635 -0.049697270 0.000000000 15244 15245 13 O Up spin Down spin Sum Diff 15246 multiple 15247 s 0 0.906342782 0.906342782 1.812685565 0.000000000 15248 sum over m 0.906342782 0.906342782 1.812685565 0.000000000 15249 s 1 -0.001705406 -0.001705406 -0.003410812 0.000000000 15250 sum over m -0.001705406 -0.001705406 -0.003410812 0.000000000 15251 sum over m+mul 0.904637376 0.904637376 1.809274752 0.000000000 15252 px 0 0.648910369 0.648910369 1.297820738 0.000000000 15253 py 0 0.725145136 0.725145136 1.450290271 0.000000000 15254 pz 0 0.811866247 0.811866247 1.623732493 0.000000000 15255 sum over m 2.185921751 2.185921751 4.371843503 0.000000000 15256 px 1 0.005863440 0.005863440 0.011726881 0.000000000 15257 py 1 -0.007287005 -0.007287005 -0.014574009 0.000000000 15258 pz 1 -0.007141767 -0.007141767 -0.014283534 0.000000000 15259 sum over m -0.008565331 -0.008565331 -0.017130662 0.000000000 15260 sum over m+mul 2.177356420 2.177356420 4.354712840 0.000000000 15261 d3z^2-r^2 0 -0.003477902 -0.003477902 -0.006955804 0.000000000 15262 dx^2-y^2 0 -0.004873917 -0.004873917 -0.009747835 0.000000000 15263 dxy 0 -0.007629550 -0.007629550 -0.015259101 0.000000000 15264 dxz 0 -0.006105257 -0.006105257 -0.012210514 0.000000000 15265 dyz 0 -0.001529885 -0.001529885 -0.003059770 0.000000000 15266 sum over m -0.023616512 -0.023616512 -0.047233024 0.000000000 15267 sum over m+mul -0.023616512 -0.023616512 -0.047233024 0.000000000 15268 15269 14 O Up spin Down spin Sum Diff 15270 multiple 15271 s 0 0.906342867 0.906342867 1.812685735 0.000000000 15272 sum over m 0.906342867 0.906342867 1.812685735 0.000000000 15273 s 1 -0.001705409 -0.001705409 -0.003410819 0.000000000 15274 sum over m -0.001705409 -0.001705409 -0.003410819 0.000000000 15275 sum over m+mul 0.904637458 0.904637458 1.809274916 0.000000000 15276 px 0 0.648910301 0.648910301 1.297820601 0.000000000 15277 py 0 0.725145081 0.725145081 1.450290161 0.000000000 15278 pz 0 0.811866152 0.811866152 1.623732304 0.000000000 15279 sum over m 2.185921533 2.185921533 4.371843067 0.000000000 15280 px 1 0.005863398 0.005863398 0.011726795 0.000000000 15281 py 1 -0.007287015 -0.007287015 -0.014574029 0.000000000 15282 pz 1 -0.007141756 -0.007141756 -0.014283512 0.000000000 15283 sum over m -0.008565373 -0.008565373 -0.017130746 0.000000000 15284 sum over m+mul 2.177356161 2.177356161 4.354712321 0.000000000 15285 d3z^2-r^2 0 -0.003477908 -0.003477908 -0.006955816 0.000000000 15286 dx^2-y^2 0 -0.004873926 -0.004873926 -0.009747853 0.000000000 15287 dxy 0 -0.007629560 -0.007629560 -0.015259120 0.000000000 15288 dxz 0 -0.006105270 -0.006105270 -0.012210539 0.000000000 15289 dyz 0 -0.001529885 -0.001529885 -0.003059770 0.000000000 15290 sum over m -0.023616549 -0.023616549 -0.047233097 0.000000000 15291 sum over m+mul -0.023616549 -0.023616549 -0.047233097 0.000000000 15292 15293*********************************************************** 15294*********************************************************** 15295 Dipole moment (Debye) 15296*********************************************************** 15297*********************************************************** 15298 15299 Absolute D 32.16271536 15300 15301 Dx Dy Dz 15302 Total 32.16271534 0.00121396 0.00042836 15303 Core 1727.91943807 958.43239369 0.00031638 15304 Electron -1695.75672273 -958.43117973 0.00011198 15305 Back ground -0.00000000 -0.00000000 0.00000000 15306 15307*********************************************************** 15308*********************************************************** 15309 xyz-coordinates (Ang) and forces (Hartree/Bohr) 15310*********************************************************** 15311*********************************************************** 15312 15313<coordinates.forces 15314 14 15315 1 V 1.17358 0.89081 -0.55595 0.000007868448 0.000001119655 -0.000314126870 15316 2 V -1.16569 2.67240 0.55532 -0.000034697742 0.000000247021 0.000053990993 15317 3 V 4.62809 0.89081 -0.55532 -0.000034244418 0.000000343741 -0.000054119191 15318 4 V 6.96736 2.67244 0.55596 0.000008121605 0.000003652831 0.000315033002 15319 5 O 1.18771 0.89081 2.44001 -0.000071587021 0.000000115918 -0.000067022930 15320 6 O -1.17852 2.67240 -2.44057 0.000063312047 0.000000051676 0.000006038467 15321 7 O 4.61527 0.89081 2.44057 0.000063258423 0.000000131214 -0.000005988743 15322 8 O 6.98149 2.67242 -2.44001 -0.000071637385 0.000000224337 0.000066392113 15323 9 O -0.81942 0.89081 -0.02189 -0.000008154394 -0.000000060731 0.000012462740 15324 10 O 0.83287 2.67241 0.02196 -0.000026202951 0.000000448134 -0.000072097449 15325 11 O 6.62665 0.89082 -0.02196 -0.000026246697 0.000000755574 0.000072162412 15326 12 O 4.97436 2.67241 0.02189 -0.000008330895 0.000000363056 -0.000012406995 15327 13 O 2.90209 0.89081 -0.08153 -0.000082209385 0.000000207287 -0.000101877871 15328 14 O 8.69588 2.67241 0.08153 -0.000081992466 0.000000214955 0.000102065100 15329coordinates.forces> 15330 15331*********************************************************** 15332*********************************************************** 15333 Fractional coordinates of the final structure 15334*********************************************************** 15335*********************************************************** 15336 15337 1 V 0.10127927383330 0.25000310904845 0.87920583885094 15338 2 V 0.89940173443180 0.75000056975390 0.12065745878531 15339 3 V 0.39940173373237 0.25000190009674 0.87934292930496 15340 4 V 0.60127928402445 0.75000955452853 0.12079494350197 15341 5 O 0.10249842351008 0.25000159339851 0.53015306186973 15342 6 O 0.89829482477599 0.75000025088568 0.46972648960086 15343 7 O 0.39829492208142 0.25000191880096 0.53027385158258 15344 8 O 0.60249854991795 0.75000547460343 0.46984787950844 15345 9 O 0.92928419596756 0.25000129102348 0.99524363523095 15346 10 O 0.07187578778512 0.75000186170185 0.00477120550582 15347 11 O 0.57187582634102 0.25000539742324 0.99522956781638 15348 12 O 0.42928430227848 0.75000281266717 0.00475657724530 15349 13 O 0.25044898565524 0.25000170141345 0.98228552496209 15350 14 O 0.75044892573480 0.75000245767893 0.01771470613484 15351 15352*********************************************************** 15353*********************************************************** 15354 Computational Time (second) 15355*********************************************************** 15356*********************************************************** 15357 15358 Elapsed.Time. 2648.199 15359 15360 Min_ID Min_Time Max_ID Max_Time 15361 Total Computational Time = 4 2648.193 13 2648.199 15362 readfile = 1 4.688 8 4.688 15363 truncation = 0 0.000 0 0.000 15364 MD_pac = 0 0.275 9 0.300 15365 OutData = 12 0.000 0 0.004 15366 DFT = 9 2568.105 14 2574.325 15367 15368*** In DFT *** 15369 15370 Set_OLP_Kin = 14 12.148 0 206.377 15371 Set_Nonlocal = 0 300.208 14 494.445 15372 Set_ProExpn_VNA = 15 229.217 11 426.544 15373 Set_Hamiltonian = 9 538.954 6 538.987 15374 Poisson = 10 3.042 9 3.081 15375 Diagonalization = 0 97.812 11 97.854 15376 Mixing_DM = 13 16.214 6 16.217 15377 Force = 5 380.814 12 380.815 15378 Total_Energy = 12 202.375 0 202.402 15379 Set_Aden_Grid = 11 10.648 15 208.258 15380 Set_Orbitals_Grid = 15 0.000 9 62.903 15381 Set_Density_Grid = 3 313.125 11 315.047 15382 RestartFileDFT = 0 1.391 15 63.100 15383 Mulliken_Charge = 10 0.533 4 0.539 15384 FFT(2D)_Density = 10 2.680 11 2.704 15385 Others = 9 2.411 14 35.036 15386