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 17:53:30 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name SialicAcid_BFGS 18level.of.stdout 1 # default=1 (1-3) 19level.of.fileout 0 # default=1 (1-3) 20 21# 22# Definition of Atomic Species 23# 24 25Species.Number 4 26<Definition.of.Atomic.Species 27 H H6.0-s2p1 H_PBE13 28 C C6.0-s2p1 C_PBE13 29 N N6.0-s2p1 N_PBE13 30 O O6.0-s2p1 O_PBE13 31Definition.of.Atomic.Species> 32 33# 34# Atoms 35# 36 37Atoms.Number 40 38Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 39<Atoms.SpeciesAndCoordinates # Unit=Ang. 40 1 C 2.582389 0.082263 0.275981 2.0 2.0 41 2 C 2.373302 -1.138641 1.194045 2.0 2.0 42 3 C 1.025279 -1.046303 1.915805 2.0 2.0 43 4 O 1.494760 0.417412 -0.551026 3.0 3.0 44 5 O 2.737365 1.290409 0.959881 3.0 3.0 45 6 C 3.786642 -0.218196 -0.669598 2.0 2.0 46 7 C -0.094548 -0.880994 0.852978 2.0 2.0 47 8 O 0.818810 -2.142299 2.769607 3.0 3.0 48 9 C 0.189860 0.406427 0.032303 2.0 2.0 49 10 O 3.643031 -0.765984 -1.887826 3.0 3.0 50 11 N -1.439593 -0.763227 1.473170 2.5 2.5 51 12 C -0.794830 0.555420 -1.164775 2.0 2.0 52 13 C -2.201474 -1.933622 1.785979 2.0 2.0 53 14 C -0.699037 1.970172 -1.816905 2.0 2.0 54 15 O -0.492165 -0.473838 -2.086758 3.0 3.0 55 16 C -3.380212 -1.734942 2.703342 2.0 2.0 56 17 C -1.692264 2.084875 -3.001286 2.0 2.0 57 18 O -1.043670 2.903447 -0.812168 3.0 3.0 58 19 O -1.330304 3.229879 -3.734910 3.0 3.0 59 20 H 2.425174 -2.068894 0.591604 0.5 0.5 60 21 H 3.200545 -1.206435 1.928208 0.5 0.5 61 22 H 1.026448 -0.193694 2.636486 0.5 0.5 62 23 H 3.581516 1.287328 1.392610 0.5 0.5 63 24 O 4.952256 -0.033514 -0.388556 3.0 3.0 64 25 H -0.102022 -1.766810 0.166650 0.5 0.5 65 26 H 0.735183 -2.921643 2.231726 0.5 0.5 66 27 H 0.107549 1.303998 0.694823 0.5 0.5 67 28 H 2.725125 -0.850757 -2.119188 0.5 0.5 68 29 H -1.471475 -0.065661 2.186538 0.5 0.5 69 30 H -1.836523 0.400014 -0.786384 0.5 0.5 70 31 O -1.917639 -2.999691 1.261455 3.0 3.0 71 32 H 0.345774 2.154635 -2.170503 0.5 0.5 72 33 H -0.997689 -0.290669 -2.871991 0.5 0.5 73 34 H -4.034390 -0.927209 2.348403 0.5 0.5 74 35 H -3.989613 -2.645567 2.777278 0.5 0.5 75 36 H -3.048059 -1.477466 3.718235 0.5 0.5 76 37 H -1.627818 1.184534 -3.650635 0.5 0.5 77 38 H -2.737481 2.157517 -2.640910 0.5 0.5 78 39 H -0.814953 3.755808 -1.157336 0.5 0.5 79 40 H -2.005246 3.361919 -4.386353 0.5 0.5 80Atoms.SpeciesAndCoordinates> 81Atoms.UnitVectors.Unit Ang # Ang|AU 82#<Atoms.UnitVectors 83# 16.0 0.0 0.0 84# 0.0 14.0 0.0 85# 0.0 0.0 15.0 86#Atoms.UnitVectors> 87 88# 89# SCF or Electronic System 90# 91 92scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW 93scf.SpinPolarization off # On|Off 94scf.ElectronicTemperature 100.0 # default=300 (K) 95scf.energycutoff 180.0 # default=150 (Ry) 96scf.maxIter 100 # default=40 97scf.EigenvalueSolver cluster # Recursion|Cluster|Band 98scf.Kgrid 1 1 1 # means 4x4x4 99scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay 100scf.Init.Mixing.Weight 0.100 # default=0.30 101scf.Min.Mixing.Weight 0.010 # default=0.001 102scf.Max.Mixing.Weight 0.200 # default=0.40 103scf.Mixing.History 16 # default=5 104scf.Mixing.StartPulay 9 # default=6 105scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 106 107# 108# MD or Geometry Optimization 109# 110 111MD.Type BFGS # Nomd|Opt|NVE|NVT_VS|NVT_NH 112 # Constraint_Opt|DIIS2|Constraint_DIIS2 113MD.Opt.DIIS.History 4 # default=4 114MD.Opt.StartDIIS 20 # default=5 115MD.Opt.EveryDIIS 10000 # default=10 116MD.maxIter 200 # default=1 117MD.TimeStep 1.0 # default=0.5 (fs) 118MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 119 120 121*********************************************************** 122*********************************************************** 123 124 Required cutoff energy (Ryd) for 3D-grids = 180.0000 125 Used cutoff energy (Ryd) for 3D-grids = 180.0010, 180.0010, 180.0010 126 Num. of grids of a-, b-, and c-axes = 140, 120, 135 127 128 Num.Grid1. 140 129 Num.Grid2. 120 130 Num.Grid3. 135 131 132 133 Cell_Volume = 29119.257141439888 (Bohr^3) 134 GridVol = 0.012839178634 (Bohr^3) 135 Cell vectors (bohr) of the grid cell (gtv) 136 gtv_a = 0.234159840592, 0.000000000000, 0.000000000000 137 gtv_b = 0.000000000000, 0.234159840592, 0.000000000000 138 gtv_c = 0.000000000000, 0.000000000000, 0.234159840592 139 |gtv_a| = 0.234159840592 140 |gtv_b| = 0.234159840592 141 |gtv_c| = 0.234159840592 142 143*********************************************************** 144*********************************************************** 145 146 147*********************************************************** 148*********************************************************** 149 SCF history at MD= 1 150*********************************************************** 151*********************************************************** 152 153 SCF= 1 NormRD= 1.000000000000 Uele= -67.029102287691 154 SCF= 2 NormRD= 4.876512224768 Uele= -66.709937248072 155 SCF= 3 NormRD= 4.789661732535 Uele= -66.662719634530 156 SCF= 4 NormRD= 3.141154509180 Uele= -65.812248741685 157 SCF= 5 NormRD= 2.242626422982 Uele= -65.514478865486 158 SCF= 6 NormRD= 1.707341023378 Uele= -65.432603611529 159 SCF= 7 NormRD= 1.338394278032 Uele= -65.417216164066 160 SCF= 8 NormRD= 1.060595919072 Uele= -65.410666688299 161 SCF= 9 NormRD= 0.843558091458 Uele= -65.394767249280 162 SCF= 10 NormRD= 0.077022820789 Uele= -64.864255221278 163 SCF= 11 NormRD= 0.031108807192 Uele= -64.770778917348 164 SCF= 12 NormRD= 0.011247527587 Uele= -64.770223418410 165 SCF= 13 NormRD= 0.009065210687 Uele= -64.760039153307 166 SCF= 14 NormRD= 0.002040566707 Uele= -64.749994013388 167 SCF= 15 NormRD= 0.000535159717 Uele= -64.749316221823 168 SCF= 16 NormRD= 0.000209853204 Uele= -64.749910764298 169 SCF= 17 NormRD= 0.000098086002 Uele= -64.749615847470 170 SCF= 18 NormRD= 0.000041012760 Uele= -64.749601493084 171 SCF= 19 NormRD= 0.000009048596 Uele= -64.749615832595 172 SCF= 20 NormRD= 0.000002640743 Uele= -64.749612366369 173 SCF= 21 NormRD= 0.000000877380 Uele= -64.749612284087 174 SCF= 22 NormRD= 0.000000198456 Uele= -64.749611737357 175 SCF= 23 NormRD= 0.000000050973 Uele= -64.749611536039 176 SCF= 24 NormRD= 0.000000011840 Uele= -64.749611489453 177 SCF= 25 NormRD= 0.000000007887 Uele= -64.749611479267 178 SCF= 26 NormRD= 0.000000001026 Uele= -64.749611482336 179 SCF= 27 NormRD= 0.000000000334 Uele= -64.749611485232 180 SCF= 28 NormRD= 0.000000000105 Uele= -64.749611484837 181 182******************************************************* 183 Total energy (Hartree) at MD = 1 184******************************************************* 185 186 Uele. -64.749611484837 187 188 Ukin. 166.779906925746 189 UH0. -1135.750746056362 190 UH1. 0.979529337525 191 Una. -181.526895315783 192 Unl. 26.526914615077 193 Uxc0. -32.646103983947 194 Uxc1. -32.646103983947 195 Ucore. 957.073001404316 196 Uhub. 0.000000000000 197 Ucs. 0.000000000000 198 Uzs. 0.000000000000 199 Uzo. 0.000000000000 200 Uef. 0.000000000000 201 UvdW 0.000000000000 202 Utot. -231.210497057376 203 204 Note: 205 206 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 207 208 Uene: band energy 209 Ukin: kinetic energy 210 UH0: electric part of screened Coulomb energy 211 UH1: difference electron-electron Coulomb energy 212 Una: neutral atom potential energy 213 Unl: non-local potential energy 214 Uxc0: exchange-correlation energy for alpha spin 215 Uxc1: exchange-correlation energy for beta spin 216 Ucore: core-core Coulomb energy 217 Uhub: LDA+U energy 218 Ucs: constraint energy for spin orientation 219 Uzs: Zeeman term for spin magnetic moment 220 Uzo: Zeeman term for orbital magnetic moment 221 Uef: electric energy by electric field 222 UvdW: semi-empirical vdW energy 223 224 (see also PRB 72, 045121(2005) for the energy contributions) 225 226 227 228 Chemical potential (Hartree) -0.117187500000 229 230*********************************************************** 231*********************************************************** 232 SCF history at MD= 2 233*********************************************************** 234*********************************************************** 235 236 SCF= 1 NormRD= 1.000000000000 Uele= -63.096403823651 237 SCF= 2 NormRD= 0.554960641219 Uele= -63.352810459285 238 SCF= 3 NormRD= 0.425382182041 Uele= -63.509731328216 239 SCF= 4 NormRD= 0.332785543180 Uele= -63.609730666645 240 SCF= 5 NormRD= 0.262630553341 Uele= -63.676449602124 241 SCF= 6 NormRD= 0.208173204847 Uele= -63.722844564428 242 SCF= 7 NormRD= 0.165433967538 Uele= -63.756272582555 243 SCF= 8 NormRD= 0.131702773256 Uele= -63.781092366104 244 SCF= 9 NormRD= 0.104993647076 Uele= -63.799997248707 245 SCF= 10 NormRD= 0.006391195549 Uele= -63.878848808353 246 SCF= 11 NormRD= 0.006705274451 Uele= -63.896596182623 247 SCF= 12 NormRD= 0.003688341632 Uele= -63.898614210425 248 SCF= 13 NormRD= 0.000646756576 Uele= -63.897552570382 249 SCF= 14 NormRD= 0.000253457647 Uele= -63.897709628592 250 SCF= 15 NormRD= 0.000238384267 Uele= -63.897770053814 251 SCF= 16 NormRD= 0.000041612808 Uele= -63.897864110214 252 SCF= 17 NormRD= 0.000012963226 Uele= -63.897850522596 253 SCF= 18 NormRD= 0.000004776505 Uele= -63.897861036348 254 SCF= 19 NormRD= 0.000000832178 Uele= -63.897858292404 255 SCF= 20 NormRD= 0.000000401568 Uele= -63.897859134653 256 SCF= 21 NormRD= 0.000000066328 Uele= -63.897858936523 257 SCF= 22 NormRD= 0.000000021616 Uele= -63.897858839733 258 SCF= 23 NormRD= 0.000000003546 Uele= -63.897858861161 259 SCF= 24 NormRD= 0.000000001579 Uele= -63.897858859251 260 SCF= 25 NormRD= 0.000000000395 Uele= -63.897858858115 261 SCF= 26 NormRD= 0.000000000139 Uele= -63.897858858769 262 263******************************************************* 264 Total energy (Hartree) at MD = 2 265******************************************************* 266 267 Uele. -63.897858858769 268 269 Ukin. 165.428307815428 270 UH0. -1121.816679469965 271 UH1. 0.964051532426 272 Una. -179.534925495374 273 Unl. 26.635275236378 274 Uxc0. -32.495762137587 275 Uxc1. -32.495762137587 276 Ucore. 942.053474271244 277 Uhub. 0.000000000000 278 Ucs. 0.000000000000 279 Uzs. 0.000000000000 280 Uzo. 0.000000000000 281 Uef. 0.000000000000 282 UvdW 0.000000000000 283 Utot. -231.262020385037 284 285 Note: 286 287 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 288 289 Uene: band energy 290 Ukin: kinetic energy 291 UH0: electric part of screened Coulomb energy 292 UH1: difference electron-electron Coulomb energy 293 Una: neutral atom potential energy 294 Unl: non-local potential energy 295 Uxc0: exchange-correlation energy for alpha spin 296 Uxc1: exchange-correlation energy for beta spin 297 Ucore: core-core Coulomb energy 298 Uhub: LDA+U energy 299 Ucs: constraint energy for spin orientation 300 Uzs: Zeeman term for spin magnetic moment 301 Uzo: Zeeman term for orbital magnetic moment 302 Uef: electric energy by electric field 303 UvdW: semi-empirical vdW energy 304 305 (see also PRB 72, 045121(2005) for the energy contributions) 306 307 308 309 Chemical potential (Hartree) -0.175781250000 310 311*********************************************************** 312*********************************************************** 313 SCF history at MD= 3 314*********************************************************** 315*********************************************************** 316 317 SCF= 1 NormRD= 1.000000000000 Uele= -63.861216984515 318 SCF= 2 NormRD= 0.328740129622 Uele= -63.918454858953 319 SCF= 3 NormRD= 0.257335679236 Uele= -63.955352283012 320 SCF= 4 NormRD= 0.202326672630 Uele= -63.979503808479 321 SCF= 5 NormRD= 0.159412934189 Uele= -63.995491597142 322 SCF= 6 NormRD= 0.125828173490 Uele= -64.006170757442 323 SCF= 7 NormRD= 0.099481452991 Uele= -64.013356451331 324 SCF= 8 NormRD= 0.078770283007 Uele= -64.018221434590 325 SCF= 9 NormRD= 0.005154174140 Uele= -64.027861278176 326 SCF= 10 NormRD= 0.004574196944 Uele= -64.033899590514 327 SCF= 11 NormRD= 0.001728728365 Uele= -64.031229202196 328 SCF= 12 NormRD= 0.000378446288 Uele= -64.031122445468 329 SCF= 13 NormRD= 0.000096589819 Uele= -64.030732344695 330 SCF= 14 NormRD= 0.000047962835 Uele= -64.030836509573 331 SCF= 15 NormRD= 0.000016891800 Uele= -64.030871796637 332 SCF= 16 NormRD= 0.000007791245 Uele= -64.030864534583 333 SCF= 17 NormRD= 0.000004880415 Uele= -64.030861637973 334 SCF= 18 NormRD= 0.000000573699 Uele= -64.030860450038 335 SCF= 19 NormRD= 0.000000297287 Uele= -64.030860617544 336 SCF= 20 NormRD= 0.000000049043 Uele= -64.030860991874 337 SCF= 21 NormRD= 0.000000014003 Uele= -64.030860900040 338 SCF= 22 NormRD= 0.000000004896 Uele= -64.030860912861 339 SCF= 23 NormRD= 0.000000001483 Uele= -64.030860917665 340 SCF= 24 NormRD= 0.000000000389 Uele= -64.030860916259 341 SCF= 25 NormRD= 0.000000000097 Uele= -64.030860916297 342 343******************************************************* 344 Total energy (Hartree) at MD = 3 345******************************************************* 346 347 Uele. -64.030860916297 348 349 Ukin. 165.212481715957 350 UH0. -1119.419519267780 351 UH1. 0.964722536228 352 Una. -179.403961847395 353 Unl. 26.654256408375 354 Uxc0. -32.478705038700 355 Uxc1. -32.478705038700 356 Ucore. 939.665037729478 357 Uhub. 0.000000000000 358 Ucs. 0.000000000000 359 Uzs. 0.000000000000 360 Uzo. 0.000000000000 361 Uef. 0.000000000000 362 UvdW 0.000000000000 363 Utot. -231.284392802537 364 365 Note: 366 367 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 368 369 Uene: band energy 370 Ukin: kinetic energy 371 UH0: electric part of screened Coulomb energy 372 UH1: difference electron-electron Coulomb energy 373 Una: neutral atom potential energy 374 Unl: non-local potential energy 375 Uxc0: exchange-correlation energy for alpha spin 376 Uxc1: exchange-correlation energy for beta spin 377 Ucore: core-core Coulomb energy 378 Uhub: LDA+U energy 379 Ucs: constraint energy for spin orientation 380 Uzs: Zeeman term for spin magnetic moment 381 Uzo: Zeeman term for orbital magnetic moment 382 Uef: electric energy by electric field 383 UvdW: semi-empirical vdW energy 384 385 (see also PRB 72, 045121(2005) for the energy contributions) 386 387 388 389 Chemical potential (Hartree) -0.117187500000 390 391*********************************************************** 392*********************************************************** 393 SCF history at MD= 4 394*********************************************************** 395*********************************************************** 396 397 SCF= 1 NormRD= 1.000000000000 Uele= -63.779351753743 398 SCF= 2 NormRD= 0.124835990564 Uele= -63.782557856947 399 SCF= 3 NormRD= 0.098906631847 Uele= -63.784914019179 400 SCF= 4 NormRD= 0.078593614305 Uele= -63.786698311023 401 SCF= 5 NormRD= 0.010887771366 Uele= -63.792586499321 402 SCF= 6 NormRD= 0.002729107147 Uele= -63.789478050968 403 SCF= 7 NormRD= 0.001678103163 Uele= -63.790313039938 404 SCF= 8 NormRD= 0.000752659469 Uele= -63.789955197227 405 SCF= 9 NormRD= 0.000416148577 Uele= -63.789733797307 406 SCF= 10 NormRD= 0.000080716254 Uele= -63.789759384818 407 SCF= 11 NormRD= 0.000028879531 Uele= -63.789758442041 408 SCF= 12 NormRD= 0.000005784308 Uele= -63.789764728728 409 SCF= 13 NormRD= 0.000003837450 Uele= -63.789764847593 410 SCF= 14 NormRD= 0.000000620154 Uele= -63.789765204653 411 SCF= 15 NormRD= 0.000000157723 Uele= -63.789764619187 412 SCF= 16 NormRD= 0.000000053892 Uele= -63.789764776450 413 SCF= 17 NormRD= 0.000000014425 Uele= -63.789764819005 414 SCF= 18 NormRD= 0.000000003874 Uele= -63.789764798708 415 SCF= 19 NormRD= 0.000000000972 Uele= -63.789764799224 416 417******************************************************* 418 Total energy (Hartree) at MD = 4 419******************************************************* 420 421 Uele. -63.789764799224 422 423 Ukin. 164.872498229546 424 UH0. -1117.734659390389 425 UH1. 0.961648607495 426 Una. -178.871470913350 427 Unl. 26.673307057636 428 Uxc0. -32.435250147397 429 Uxc1. -32.435250147397 430 Ucore. 937.677938258320 431 Uhub. 0.000000000000 432 Ucs. 0.000000000000 433 Uzs. 0.000000000000 434 Uzo. 0.000000000000 435 Uef. 0.000000000000 436 UvdW 0.000000000000 437 Utot. -231.291238445536 438 439 Note: 440 441 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 442 443 Uene: band energy 444 Ukin: kinetic energy 445 UH0: electric part of screened Coulomb energy 446 UH1: difference electron-electron Coulomb energy 447 Una: neutral atom potential energy 448 Unl: non-local potential energy 449 Uxc0: exchange-correlation energy for alpha spin 450 Uxc1: exchange-correlation energy for beta spin 451 Ucore: core-core Coulomb energy 452 Uhub: LDA+U energy 453 Ucs: constraint energy for spin orientation 454 Uzs: Zeeman term for spin magnetic moment 455 Uzo: Zeeman term for orbital magnetic moment 456 Uef: electric energy by electric field 457 UvdW: semi-empirical vdW energy 458 459 (see also PRB 72, 045121(2005) for the energy contributions) 460 461 462 463 Chemical potential (Hartree) -0.175781250000 464 465*********************************************************** 466*********************************************************** 467 SCF history at MD= 5 468*********************************************************** 469*********************************************************** 470 471 SCF= 1 NormRD= 1.000000000000 Uele= -63.896004188784 472 SCF= 2 NormRD= 0.059044798898 Uele= -63.886795956197 473 SCF= 3 NormRD= 0.046564687260 Uele= -63.881019864125 474 SCF= 4 NormRD= 0.026635125319 Uele= -63.865952618770 475 SCF= 5 NormRD= 0.006481003489 Uele= -63.861568732719 476 SCF= 6 NormRD= 0.001909016429 Uele= -63.862350652648 477 SCF= 7 NormRD= 0.000610716447 Uele= -63.860322214392 478 SCF= 8 NormRD= 0.000307997626 Uele= -63.860845710411 479 SCF= 9 NormRD= 0.000104896579 Uele= -63.860928545827 480 SCF= 10 NormRD= 0.000033503380 Uele= -63.860962178658 481 SCF= 11 NormRD= 0.000006871379 Uele= -63.860943278776 482 SCF= 12 NormRD= 0.000002433077 Uele= -63.860930736314 483 SCF= 13 NormRD= 0.000001147133 Uele= -63.860932953448 484 SCF= 14 NormRD= 0.000000195966 Uele= -63.860934051451 485 SCF= 15 NormRD= 0.000000066747 Uele= -63.860933903767 486 SCF= 16 NormRD= 0.000000020184 Uele= -63.860933852527 487 SCF= 17 NormRD= 0.000000005790 Uele= -63.860933859280 488 SCF= 18 NormRD= 0.000000001418 Uele= -63.860933858264 489 SCF= 19 NormRD= 0.000000000470 Uele= -63.860933859366 490 SCF= 20 NormRD= 0.000000000193 Uele= -63.860933858996 491 492******************************************************* 493 Total energy (Hartree) at MD = 5 494******************************************************* 495 496 Uele. -63.860933858996 497 498 Ukin. 164.819982602267 499 UH0. -1116.971255648193 500 UH1. 0.962786778511 501 Una. -178.874793472183 502 Unl. 26.677045018503 503 Uxc0. -32.431322584320 504 Uxc1. -32.431322584320 505 Ucore. 936.952615415973 506 Uhub. 0.000000000000 507 Ucs. 0.000000000000 508 Uzs. 0.000000000000 509 Uzo. 0.000000000000 510 Uef. 0.000000000000 511 UvdW 0.000000000000 512 Utot. -231.296264473762 513 514 Note: 515 516 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 517 518 Uene: band energy 519 Ukin: kinetic energy 520 UH0: electric part of screened Coulomb energy 521 UH1: difference electron-electron Coulomb energy 522 Una: neutral atom potential energy 523 Unl: non-local potential energy 524 Uxc0: exchange-correlation energy for alpha spin 525 Uxc1: exchange-correlation energy for beta spin 526 Ucore: core-core Coulomb energy 527 Uhub: LDA+U energy 528 Ucs: constraint energy for spin orientation 529 Uzs: Zeeman term for spin magnetic moment 530 Uzo: Zeeman term for orbital magnetic moment 531 Uef: electric energy by electric field 532 UvdW: semi-empirical vdW energy 533 534 (see also PRB 72, 045121(2005) for the energy contributions) 535 536 537 538 Chemical potential (Hartree) -0.175781250000 539 540*********************************************************** 541*********************************************************** 542 SCF history at MD= 6 543*********************************************************** 544*********************************************************** 545 546 SCF= 1 NormRD= 1.000000000000 Uele= -63.658642547517 547 SCF= 2 NormRD= 0.108660876591 Uele= -63.642070199880 548 SCF= 3 NormRD= 0.086372904097 Uele= -63.631346236909 549 SCF= 4 NormRD= 0.068803951640 Uele= -63.624382942173 550 SCF= 5 NormRD= 0.010627408397 Uele= -63.613211689057 551 SCF= 6 NormRD= 0.001904613387 Uele= -63.607692353705 552 SCF= 7 NormRD= 0.001134538871 Uele= -63.607210687266 553 SCF= 8 NormRD= 0.000694649418 Uele= -63.607148953579 554 SCF= 9 NormRD= 0.000153766510 Uele= -63.607294796710 555 SCF= 10 NormRD= 0.000065791813 Uele= -63.607397840558 556 SCF= 11 NormRD= 0.000021001478 Uele= -63.607403304065 557 SCF= 12 NormRD= 0.000003751657 Uele= -63.607373048313 558 SCF= 13 NormRD= 0.000001989673 Uele= -63.607375141902 559 SCF= 14 NormRD= 0.000000357058 Uele= -63.607375871630 560 SCF= 15 NormRD= 0.000000126656 Uele= -63.607375219172 561 SCF= 16 NormRD= 0.000000039558 Uele= -63.607375327499 562 SCF= 17 NormRD= 0.000000009884 Uele= -63.607375348575 563 SCF= 18 NormRD= 0.000000002503 Uele= -63.607375347511 564 SCF= 19 NormRD= 0.000000000789 Uele= -63.607375345690 565 SCF= 20 NormRD= 0.000000000285 Uele= -63.607375345988 566 567******************************************************* 568 Total energy (Hartree) at MD = 6 569******************************************************* 570 571 Uele. -63.607375345988 572 573 Ukin. 164.467576108357 574 UH0. -1115.144116254853 575 UH1. 0.959313621227 576 Una. -178.311163131243 577 Unl. 26.693495674268 578 Uxc0. -32.383840932060 579 Uxc1. -32.383840932060 580 Ucore. 934.808570201069 581 Uhub. 0.000000000000 582 Ucs. 0.000000000000 583 Uzs. 0.000000000000 584 Uzo. 0.000000000000 585 Uef. 0.000000000000 586 UvdW 0.000000000000 587 Utot. -231.294005645295 588 589 Note: 590 591 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 592 593 Uene: band energy 594 Ukin: kinetic energy 595 UH0: electric part of screened Coulomb energy 596 UH1: difference electron-electron Coulomb energy 597 Una: neutral atom potential energy 598 Unl: non-local potential energy 599 Uxc0: exchange-correlation energy for alpha spin 600 Uxc1: exchange-correlation energy for beta spin 601 Ucore: core-core Coulomb energy 602 Uhub: LDA+U energy 603 Ucs: constraint energy for spin orientation 604 Uzs: Zeeman term for spin magnetic moment 605 Uzo: Zeeman term for orbital magnetic moment 606 Uef: electric energy by electric field 607 UvdW: semi-empirical vdW energy 608 609 (see also PRB 72, 045121(2005) for the energy contributions) 610 611 612 613 Chemical potential (Hartree) -0.175781250000 614 615*********************************************************** 616*********************************************************** 617 SCF history at MD= 7 618*********************************************************** 619*********************************************************** 620 621 SCF= 1 NormRD= 1.000000000000 Uele= -64.012295469538 622 SCF= 2 NormRD= 0.080648747882 Uele= -63.991098192262 623 SCF= 3 NormRD= 0.063514496577 Uele= -63.977752678894 624 SCF= 4 NormRD= 0.038986764660 Uele= -63.954185447972 625 SCF= 5 NormRD= 0.006551614007 Uele= -63.944715891544 626 SCF= 6 NormRD= 0.002040573077 Uele= -63.941334021868 627 SCF= 7 NormRD= 0.000643915678 Uele= -63.940139849014 628 SCF= 8 NormRD= 0.000288110342 Uele= -63.940045717930 629 SCF= 9 NormRD= 0.000140390715 Uele= -63.940171596455 630 SCF= 10 NormRD= 0.000043519576 Uele= -63.940231775977 631 SCF= 11 NormRD= 0.000016047003 Uele= -63.940199196365 632 SCF= 12 NormRD= 0.000001785624 Uele= -63.940182508315 633 SCF= 13 NormRD= 0.000001388395 Uele= -63.940184738528 634 SCF= 14 NormRD= 0.000000314867 Uele= -63.940185381150 635 SCF= 15 NormRD= 0.000000086336 Uele= -63.940184787667 636 SCF= 16 NormRD= 0.000000021637 Uele= -63.940184873894 637 SCF= 17 NormRD= 0.000000008995 Uele= -63.940184885682 638 SCF= 18 NormRD= 0.000000001683 Uele= -63.940184883329 639 SCF= 19 NormRD= 0.000000000506 Uele= -63.940184882801 640 641******************************************************* 642 Total energy (Hartree) at MD = 7 643******************************************************* 644 645 Uele. -63.940184882801 646 647 Ukin. 164.689116790201 648 UH0. -1115.777617901721 649 UH1. 0.963882507692 650 Una. -178.814618004152 651 Unl. 26.686841513653 652 Uxc0. -32.416191835500 653 Uxc1. -32.416191835500 654 Ucore. 935.798924746327 655 Uhub. 0.000000000000 656 Ucs. 0.000000000000 657 Uzs. 0.000000000000 658 Uzo. 0.000000000000 659 Uef. 0.000000000000 660 UvdW 0.000000000000 661 Utot. -231.285854019000 662 663 Note: 664 665 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 666 667 Uene: band energy 668 Ukin: kinetic energy 669 UH0: electric part of screened Coulomb energy 670 UH1: difference electron-electron Coulomb energy 671 Una: neutral atom potential energy 672 Unl: non-local potential energy 673 Uxc0: exchange-correlation energy for alpha spin 674 Uxc1: exchange-correlation energy for beta spin 675 Ucore: core-core Coulomb energy 676 Uhub: LDA+U energy 677 Ucs: constraint energy for spin orientation 678 Uzs: Zeeman term for spin magnetic moment 679 Uzo: Zeeman term for orbital magnetic moment 680 Uef: electric energy by electric field 681 UvdW: semi-empirical vdW energy 682 683 (see also PRB 72, 045121(2005) for the energy contributions) 684 685 686 687 Chemical potential (Hartree) -0.117187500000 688 689*********************************************************** 690*********************************************************** 691 SCF history at MD= 8 692*********************************************************** 693*********************************************************** 694 695 SCF= 1 NormRD= 1.000000000000 Uele= -63.718168087223 696 SCF= 2 NormRD= 0.040046401661 Uele= -63.709597155551 697 SCF= 3 NormRD= 0.031533309019 Uele= -63.705379154112 698 SCF= 4 NormRD= 0.014812687463 Uele= -63.707418143588 699 SCF= 5 NormRD= 0.006515917408 Uele= -63.706524513355 700 SCF= 6 NormRD= 0.000990074563 Uele= -63.703326101083 701 SCF= 7 NormRD= 0.000570804549 Uele= -63.702486510487 702 SCF= 8 NormRD= 0.000203620743 Uele= -63.703066207109 703 SCF= 9 NormRD= 0.000077134059 Uele= -63.703061925010 704 SCF= 10 NormRD= 0.000047379007 Uele= -63.703012559239 705 SCF= 11 NormRD= 0.000006165799 Uele= -63.703016279294 706 SCF= 12 NormRD= 0.000002281875 Uele= -63.703017980839 707 SCF= 13 NormRD= 0.000000888632 Uele= -63.703020027893 708 SCF= 14 NormRD= 0.000000222160 Uele= -63.703019772381 709 SCF= 15 NormRD= 0.000000060959 Uele= -63.703019598066 710 SCF= 16 NormRD= 0.000000028815 Uele= -63.703019605056 711 SCF= 17 NormRD= 0.000000004562 Uele= -63.703019622153 712 SCF= 18 NormRD= 0.000000001120 Uele= -63.703019627788 713 SCF= 19 NormRD= 0.000000000473 Uele= -63.703019625141 714 SCF= 20 NormRD= 0.000000000151 Uele= -63.703019625198 715 716******************************************************* 717 Total energy (Hartree) at MD = 8 718******************************************************* 719 720 Uele. -63.703019625198 721 722 Ukin. 164.499731495672 723 UH0. -1114.874486791239 724 UH1. 0.961181852150 725 Una. -178.423306299337 726 Unl. 26.688667423275 727 Uxc0. -32.390349002943 728 Uxc1. -32.390349002943 729 Ucore. 934.625158078239 730 Uhub. 0.000000000000 731 Ucs. 0.000000000000 732 Uzs. 0.000000000000 733 Uzo. 0.000000000000 734 Uef. 0.000000000000 735 UvdW 0.000000000000 736 Utot. -231.303752247125 737 738 Note: 739 740 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 741 742 Uene: band energy 743 Ukin: kinetic energy 744 UH0: electric part of screened Coulomb energy 745 UH1: difference electron-electron Coulomb energy 746 Una: neutral atom potential energy 747 Unl: non-local potential energy 748 Uxc0: exchange-correlation energy for alpha spin 749 Uxc1: exchange-correlation energy for beta spin 750 Ucore: core-core Coulomb energy 751 Uhub: LDA+U energy 752 Ucs: constraint energy for spin orientation 753 Uzs: Zeeman term for spin magnetic moment 754 Uzo: Zeeman term for orbital magnetic moment 755 Uef: electric energy by electric field 756 UvdW: semi-empirical vdW energy 757 758 (see also PRB 72, 045121(2005) for the energy contributions) 759 760 761 762 Chemical potential (Hartree) -0.175781250000 763 764*********************************************************** 765*********************************************************** 766 SCF history at MD= 9 767*********************************************************** 768*********************************************************** 769 770 SCF= 1 NormRD= 1.000000000000 Uele= -63.714212727637 771 SCF= 2 NormRD= 0.019920068334 Uele= -63.714296182610 772 SCF= 3 NormRD= 0.015613612317 Uele= -63.714137555484 773 SCF= 4 NormRD= 0.008442923824 Uele= -63.709206649431 774 SCF= 5 NormRD= 0.003985266849 Uele= -63.713294231867 775 SCF= 6 NormRD= 0.000865641176 Uele= -63.713556899808 776 SCF= 7 NormRD= 0.000514083099 Uele= -63.713069809346 777 SCF= 8 NormRD= 0.000260172010 Uele= -63.712994075585 778 SCF= 9 NormRD= 0.000039806677 Uele= -63.713091576548 779 SCF= 10 NormRD= 0.000016601899 Uele= -63.713123787807 780 SCF= 11 NormRD= 0.000005007425 Uele= -63.713129017312 781 SCF= 12 NormRD= 0.000001423703 Uele= -63.713119698953 782 SCF= 13 NormRD= 0.000000600875 Uele= -63.713120433958 783 SCF= 14 NormRD= 0.000000107767 Uele= -63.713120941103 784 SCF= 15 NormRD= 0.000000035722 Uele= -63.713120878177 785 SCF= 16 NormRD= 0.000000013779 Uele= -63.713120854118 786 SCF= 17 NormRD= 0.000000002282 Uele= -63.713120859739 787 SCF= 18 NormRD= 0.000000000650 Uele= -63.713120858918 788 789******************************************************* 790 Total energy (Hartree) at MD = 9 791******************************************************* 792 793 Uele. -63.713120858918 794 795 Ukin. 164.505156968413 796 UH0. -1114.896993996975 797 UH1. 0.961077444636 798 Una. -178.431406356374 799 Unl. 26.685624804827 800 Uxc0. -32.390982258931 801 Uxc1. -32.390982258931 802 Ucore. 934.654099768603 803 Uhub. 0.000000000000 804 Ucs. 0.000000000000 805 Uzs. 0.000000000000 806 Uzo. 0.000000000000 807 Uef. 0.000000000000 808 UvdW 0.000000000000 809 Utot. -231.304405884733 810 811 Note: 812 813 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 814 815 Uene: band energy 816 Ukin: kinetic energy 817 UH0: electric part of screened Coulomb energy 818 UH1: difference electron-electron Coulomb energy 819 Una: neutral atom potential energy 820 Unl: non-local potential energy 821 Uxc0: exchange-correlation energy for alpha spin 822 Uxc1: exchange-correlation energy for beta spin 823 Ucore: core-core Coulomb energy 824 Uhub: LDA+U energy 825 Ucs: constraint energy for spin orientation 826 Uzs: Zeeman term for spin magnetic moment 827 Uzo: Zeeman term for orbital magnetic moment 828 Uef: electric energy by electric field 829 UvdW: semi-empirical vdW energy 830 831 (see also PRB 72, 045121(2005) for the energy contributions) 832 833 834 835 Chemical potential (Hartree) -0.175781250000 836 837*********************************************************** 838*********************************************************** 839 SCF history at MD=10 840*********************************************************** 841*********************************************************** 842 843 SCF= 1 NormRD= 1.000000000000 Uele= -63.725299029075 844 SCF= 2 NormRD= 0.019711342022 Uele= -63.723723046366 845 SCF= 3 NormRD= 0.015554835482 Uele= -63.722729352670 846 SCF= 4 NormRD= 0.008485078890 Uele= -63.723589798841 847 SCF= 5 NormRD= 0.003823846701 Uele= -63.719914506408 848 SCF= 6 NormRD= 0.000817678408 Uele= -63.719788794937 849 SCF= 7 NormRD= 0.000457818100 Uele= -63.720001186268 850 SCF= 8 NormRD= 0.000229332094 Uele= -63.720038895306 851 SCF= 9 NormRD= 0.000024335881 Uele= -63.719983344373 852 SCF= 10 NormRD= 0.000017571482 Uele= -63.719980567226 853 SCF= 11 NormRD= 0.000003104052 Uele= -63.719982603541 854 SCF= 12 NormRD= 0.000001291299 Uele= -63.719984710314 855 SCF= 13 NormRD= 0.000000425164 Uele= -63.719984272733 856 SCF= 14 NormRD= 0.000000086723 Uele= -63.719984030430 857 SCF= 15 NormRD= 0.000000038651 Uele= -63.719984009816 858 SCF= 16 NormRD= 0.000000007608 Uele= -63.719984055437 859 SCF= 17 NormRD= 0.000000001991 Uele= -63.719984058700 860 SCF= 18 NormRD= 0.000000000361 Uele= -63.719984056047 861 SCF= 19 NormRD= 0.000000000216 Uele= -63.719984056346 862 863******************************************************* 864 Total energy (Hartree) at MD =10 865******************************************************* 866 867 Uele. -63.719984056346 868 869 Ukin. 164.507269507926 870 UH0. -1114.873631338351 871 UH1. 0.960839637990 872 Una. -178.430847752846 873 Unl. 26.681091340850 874 Uxc0. -32.390919676954 875 Uxc1. -32.390919676954 876 Ucore. 934.631855134885 877 Uhub. 0.000000000000 878 Ucs. 0.000000000000 879 Uzs. 0.000000000000 880 Uzo. 0.000000000000 881 Uef. 0.000000000000 882 UvdW 0.000000000000 883 Utot. -231.305262823454 884 885 Note: 886 887 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 888 889 Uene: band energy 890 Ukin: kinetic energy 891 UH0: electric part of screened Coulomb energy 892 UH1: difference electron-electron Coulomb energy 893 Una: neutral atom potential energy 894 Unl: non-local potential energy 895 Uxc0: exchange-correlation energy for alpha spin 896 Uxc1: exchange-correlation energy for beta spin 897 Ucore: core-core Coulomb energy 898 Uhub: LDA+U energy 899 Ucs: constraint energy for spin orientation 900 Uzs: Zeeman term for spin magnetic moment 901 Uzo: Zeeman term for orbital magnetic moment 902 Uef: electric energy by electric field 903 UvdW: semi-empirical vdW energy 904 905 (see also PRB 72, 045121(2005) for the energy contributions) 906 907 908 909 Chemical potential (Hartree) -0.175781250000 910 911*********************************************************** 912*********************************************************** 913 SCF history at MD=11 914*********************************************************** 915*********************************************************** 916 917 SCF= 1 NormRD= 1.000000000000 Uele= -63.714181968731 918 SCF= 2 NormRD= 0.004830349146 Uele= -63.714275780099 919 SCF= 3 NormRD= 0.003761433369 Uele= -63.714479595679 920 SCF= 4 NormRD= 0.003374322901 Uele= -63.716041036330 921 SCF= 5 NormRD= 0.000726868189 Uele= -63.715368324629 922 SCF= 6 NormRD= 0.000229445384 Uele= -63.715488180271 923 SCF= 7 NormRD= 0.000061169477 Uele= -63.715468898786 924 SCF= 8 NormRD= 0.000039216140 Uele= -63.715556354356 925 SCF= 9 NormRD= 0.000015768093 Uele= -63.715534195686 926 SCF= 10 NormRD= 0.000003362772 Uele= -63.715518471601 927 SCF= 11 NormRD= 0.000001441827 Uele= -63.715517744334 928 SCF= 12 NormRD= 0.000000208897 Uele= -63.715520413872 929 SCF= 13 NormRD= 0.000000131774 Uele= -63.715520563942 930 SCF= 14 NormRD= 0.000000024877 Uele= -63.715520482142 931 SCF= 15 NormRD= 0.000000005897 Uele= -63.715520443459 932 SCF= 16 NormRD= 0.000000002086 Uele= -63.715520445291 933 SCF= 17 NormRD= 0.000000000491 Uele= -63.715520447738 934 SCF= 18 NormRD= 0.000000000130 Uele= -63.715520447532 935 936******************************************************* 937 Total energy (Hartree) at MD =11 938******************************************************* 939 940 Uele. -63.715520447532 941 942 Ukin. 164.501787813552 943 UH0. -1114.813486347423 944 UH1. 0.960606196716 945 Una. -178.417412615859 946 Unl. 26.678886605132 947 Uxc0. -32.389871734932 948 Uxc1. -32.389871734932 949 Ucore. 934.563349701601 950 Uhub. 0.000000000000 951 Ucs. 0.000000000000 952 Uzs. 0.000000000000 953 Uzo. 0.000000000000 954 Uef. 0.000000000000 955 UvdW 0.000000000000 956 Utot. -231.306012116144 957 958 Note: 959 960 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 961 962 Uene: band energy 963 Ukin: kinetic energy 964 UH0: electric part of screened Coulomb energy 965 UH1: difference electron-electron Coulomb energy 966 Una: neutral atom potential energy 967 Unl: non-local potential energy 968 Uxc0: exchange-correlation energy for alpha spin 969 Uxc1: exchange-correlation energy for beta spin 970 Ucore: core-core Coulomb energy 971 Uhub: LDA+U energy 972 Ucs: constraint energy for spin orientation 973 Uzs: Zeeman term for spin magnetic moment 974 Uzo: Zeeman term for orbital magnetic moment 975 Uef: electric energy by electric field 976 UvdW: semi-empirical vdW energy 977 978 (see also PRB 72, 045121(2005) for the energy contributions) 979 980 981 982 Chemical potential (Hartree) -0.175781250000 983 984*********************************************************** 985*********************************************************** 986 SCF history at MD=12 987*********************************************************** 988*********************************************************** 989 990 SCF= 1 NormRD= 1.000000000000 Uele= -63.725652500517 991 SCF= 2 NormRD= 0.008230057273 Uele= -63.724997347945 992 SCF= 3 NormRD= 0.006479547840 Uele= -63.724795466858 993 SCF= 4 NormRD= 0.005711467142 Uele= -63.726043124935 994 SCF= 5 NormRD= 0.001346118633 Uele= -63.724892121258 995 SCF= 6 NormRD= 0.000385446673 Uele= -63.724928343982 996 SCF= 7 NormRD= 0.000111784975 Uele= -63.724822375499 997 SCF= 8 NormRD= 0.000039450407 Uele= -63.724954809286 998 SCF= 9 NormRD= 0.000025746387 Uele= -63.724960302929 999 SCF= 10 NormRD= 0.000006513843 Uele= -63.724937466857 1000 SCF= 11 NormRD= 0.000001570858 Uele= -63.724936901564 1001 SCF= 12 NormRD= 0.000000424354 Uele= -63.724940128850 1002 SCF= 13 NormRD= 0.000000219812 Uele= -63.724940015921 1003 SCF= 14 NormRD= 0.000000043519 Uele= -63.724939831388 1004 SCF= 15 NormRD= 0.000000011471 Uele= -63.724939801176 1005 SCF= 16 NormRD= 0.000000002960 Uele= -63.724939805590 1006 SCF= 17 NormRD= 0.000000000913 Uele= -63.724939807924 1007 SCF= 18 NormRD= 0.000000000175 Uele= -63.724939808017 1008 1009******************************************************* 1010 Total energy (Hartree) at MD =12 1011******************************************************* 1012 1013 Uele. -63.724939808017 1014 1015 Ukin. 164.506806652427 1016 UH0. -1114.834371023691 1017 UH1. 0.960356126094 1018 Una. -178.423016097986 1019 Unl. 26.675294616629 1020 Uxc0. -32.390301608296 1021 Uxc1. -32.390301608296 1022 Ucore. 934.588844741875 1023 Uhub. 0.000000000000 1024 Ucs. 0.000000000000 1025 Uzs. 0.000000000000 1026 Uzo. 0.000000000000 1027 Uef. 0.000000000000 1028 UvdW 0.000000000000 1029 Utot. -231.306688201243 1030 1031 Note: 1032 1033 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1034 1035 Uene: band energy 1036 Ukin: kinetic energy 1037 UH0: electric part of screened Coulomb energy 1038 UH1: difference electron-electron Coulomb energy 1039 Una: neutral atom potential energy 1040 Unl: non-local potential energy 1041 Uxc0: exchange-correlation energy for alpha spin 1042 Uxc1: exchange-correlation energy for beta spin 1043 Ucore: core-core Coulomb energy 1044 Uhub: LDA+U energy 1045 Ucs: constraint energy for spin orientation 1046 Uzs: Zeeman term for spin magnetic moment 1047 Uzo: Zeeman term for orbital magnetic moment 1048 Uef: electric energy by electric field 1049 UvdW: semi-empirical vdW energy 1050 1051 (see also PRB 72, 045121(2005) for the energy contributions) 1052 1053 1054 1055 Chemical potential (Hartree) -0.175781250000 1056 1057*********************************************************** 1058*********************************************************** 1059 SCF history at MD=13 1060*********************************************************** 1061*********************************************************** 1062 1063 SCF= 1 NormRD= 1.000000000000 Uele= -63.719207980035 1064 SCF= 2 NormRD= 0.004943282114 Uele= -63.719025419228 1065 SCF= 3 NormRD= 0.003871571920 Uele= -63.718940336226 1066 SCF= 4 NormRD= 0.001970194035 Uele= -63.719282378971 1067 SCF= 5 NormRD= 0.000675001671 Uele= -63.719624842270 1068 SCF= 6 NormRD= 0.000142195362 Uele= -63.719478424664 1069 SCF= 7 NormRD= 0.000057847402 Uele= -63.719447617511 1070 SCF= 8 NormRD= 0.000030304877 Uele= -63.719448114018 1071 SCF= 9 NormRD= 0.000013372800 Uele= -63.719467429000 1072 SCF= 10 NormRD= 0.000004059838 Uele= -63.719472128922 1073 SCF= 11 NormRD= 0.000000946906 Uele= -63.719471077201 1074 SCF= 12 NormRD= 0.000000273654 Uele= -63.719469953412 1075 SCF= 13 NormRD= 0.000000094535 Uele= -63.719469820596 1076 SCF= 14 NormRD= 0.000000016207 Uele= -63.719469994957 1077 SCF= 15 NormRD= 0.000000006654 Uele= -63.719469983847 1078 SCF= 16 NormRD= 0.000000001930 Uele= -63.719469982595 1079 SCF= 17 NormRD= 0.000000000505 Uele= -63.719469983066 1080 1081******************************************************* 1082 Total energy (Hartree) at MD =13 1083******************************************************* 1084 1085 Uele. -63.719469983066 1086 1087 Ukin. 164.502186405121 1088 UH0. -1114.802083229709 1089 UH1. 0.960055673395 1090 Una. -178.409069440212 1091 Unl. 26.673263367084 1092 Uxc0. -32.389352425084 1093 Uxc1. -32.389352425084 1094 Ucore. 934.547051954335 1095 Uhub. 0.000000000000 1096 Ucs. 0.000000000000 1097 Uzs. 0.000000000000 1098 Uzo. 0.000000000000 1099 Uef. 0.000000000000 1100 UvdW 0.000000000000 1101 Utot. -231.307300120153 1102 1103 Note: 1104 1105 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1106 1107 Uene: band energy 1108 Ukin: kinetic energy 1109 UH0: electric part of screened Coulomb energy 1110 UH1: difference electron-electron Coulomb energy 1111 Una: neutral atom potential energy 1112 Unl: non-local potential energy 1113 Uxc0: exchange-correlation energy for alpha spin 1114 Uxc1: exchange-correlation energy for beta spin 1115 Ucore: core-core Coulomb energy 1116 Uhub: LDA+U energy 1117 Ucs: constraint energy for spin orientation 1118 Uzs: Zeeman term for spin magnetic moment 1119 Uzo: Zeeman term for orbital magnetic moment 1120 Uef: electric energy by electric field 1121 UvdW: semi-empirical vdW energy 1122 1123 (see also PRB 72, 045121(2005) for the energy contributions) 1124 1125 1126 1127 Chemical potential (Hartree) -0.175781250000 1128 1129*********************************************************** 1130*********************************************************** 1131 SCF history at MD=14 1132*********************************************************** 1133*********************************************************** 1134 1135 SCF= 1 NormRD= 1.000000000000 Uele= -63.752388811748 1136 SCF= 2 NormRD= 0.010223387838 Uele= -63.751256642634 1137 SCF= 3 NormRD= 0.008067271308 Uele= -63.750678815867 1138 SCF= 4 NormRD= 0.006362450414 Uele= -63.751045045551 1139 SCF= 5 NormRD= 0.001281378010 Uele= -63.749631276014 1140 SCF= 6 NormRD= 0.000296771788 Uele= -63.749520278176 1141 SCF= 7 NormRD= 0.000148469228 Uele= -63.749417020537 1142 SCF= 8 NormRD= 0.000071372767 Uele= -63.749469235141 1143 SCF= 9 NormRD= 0.000023948960 Uele= -63.749495086422 1144 SCF= 10 NormRD= 0.000008292627 Uele= -63.749485277145 1145 SCF= 11 NormRD= 0.000001661226 Uele= -63.749487563210 1146 SCF= 12 NormRD= 0.000000454108 Uele= -63.749486632415 1147 SCF= 13 NormRD= 0.000000196935 Uele= -63.749486430017 1148 SCF= 14 NormRD= 0.000000043847 Uele= -63.749486472119 1149 SCF= 15 NormRD= 0.000000014924 Uele= -63.749486542396 1150 SCF= 16 NormRD= 0.000000004754 Uele= -63.749486531872 1151 SCF= 17 NormRD= 0.000000001046 Uele= -63.749486525571 1152 SCF= 18 NormRD= 0.000000000280 Uele= -63.749486526143 1153 1154******************************************************* 1155 Total energy (Hartree) at MD =14 1156******************************************************* 1157 1158 Uele. -63.749486526143 1159 1160 Ukin. 164.522544797291 1161 UH0. -1115.271728335818 1162 UH1. 0.959478656638 1163 Una. -178.437488329934 1164 Unl. 26.664977228470 1165 Uxc0. -32.391537307865 1166 Uxc1. -32.391537307865 1167 Ucore. 935.036983529383 1168 Uhub. 0.000000000000 1169 Ucs. 0.000000000000 1170 Uzs. 0.000000000000 1171 Uzo. 0.000000000000 1172 Uef. 0.000000000000 1173 UvdW 0.000000000000 1174 Utot. -231.308307069701 1175 1176 Note: 1177 1178 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1179 1180 Uene: band energy 1181 Ukin: kinetic energy 1182 UH0: electric part of screened Coulomb energy 1183 UH1: difference electron-electron Coulomb energy 1184 Una: neutral atom potential energy 1185 Unl: non-local potential energy 1186 Uxc0: exchange-correlation energy for alpha spin 1187 Uxc1: exchange-correlation energy for beta spin 1188 Ucore: core-core Coulomb energy 1189 Uhub: LDA+U energy 1190 Ucs: constraint energy for spin orientation 1191 Uzs: Zeeman term for spin magnetic moment 1192 Uzo: Zeeman term for orbital magnetic moment 1193 Uef: electric energy by electric field 1194 UvdW: semi-empirical vdW energy 1195 1196 (see also PRB 72, 045121(2005) for the energy contributions) 1197 1198 1199 1200 Chemical potential (Hartree) -0.175781250000 1201 1202*********************************************************** 1203*********************************************************** 1204 SCF history at MD=15 1205*********************************************************** 1206*********************************************************** 1207 1208 SCF= 1 NormRD= 1.000000000000 Uele= -63.674450894196 1209 SCF= 2 NormRD= 0.037094551860 Uele= -63.674115963204 1210 SCF= 3 NormRD= 0.029591951339 Uele= -63.673835848579 1211 SCF= 4 NormRD= 0.012342598476 Uele= -63.671642566157 1212 SCF= 5 NormRD= 0.002889214548 Uele= -63.672329521654 1213 SCF= 6 NormRD= 0.001215316850 Uele= -63.673817247953 1214 SCF= 7 NormRD= 0.000682262473 Uele= -63.673358391883 1215 SCF= 8 NormRD= 0.000201752074 Uele= -63.673343574308 1216 SCF= 9 NormRD= 0.000037942961 Uele= -63.673313946072 1217 SCF= 10 NormRD= 0.000021730791 Uele= -63.673377790641 1218 SCF= 11 NormRD= 0.000005305865 Uele= -63.673370249838 1219 SCF= 12 NormRD= 0.000001059080 Uele= -63.673363195797 1220 SCF= 13 NormRD= 0.000000470979 Uele= -63.673363076068 1221 SCF= 14 NormRD= 0.000000110655 Uele= -63.673363583191 1222 SCF= 15 NormRD= 0.000000032164 Uele= -63.673363571562 1223 SCF= 16 NormRD= 0.000000007867 Uele= -63.673363576857 1224 SCF= 17 NormRD= 0.000000002749 Uele= -63.673363570734 1225 SCF= 18 NormRD= 0.000000000782 Uele= -63.673363569348 1226 SCF= 19 NormRD= 0.000000000208 Uele= -63.673363570267 1227 1228******************************************************* 1229 Total energy (Hartree) at MD =15 1230******************************************************* 1231 1232 Uele. -63.673363570267 1233 1234 Ukin. 164.471158528538 1235 UH0. -1114.932125090813 1236 UH1. 0.958062291626 1237 Una. -178.316541198687 1238 Unl. 26.667366551313 1239 Uxc0. -32.382662891211 1240 Uxc1. -32.382662891211 1241 Ucore. 934.614301610941 1242 Uhub. 0.000000000000 1243 Ucs. 0.000000000000 1244 Uzs. 0.000000000000 1245 Uzo. 0.000000000000 1246 Uef. 0.000000000000 1247 UvdW 0.000000000000 1248 Utot. -231.303103089505 1249 1250 Note: 1251 1252 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1253 1254 Uene: band energy 1255 Ukin: kinetic energy 1256 UH0: electric part of screened Coulomb energy 1257 UH1: difference electron-electron Coulomb energy 1258 Una: neutral atom potential energy 1259 Unl: non-local potential energy 1260 Uxc0: exchange-correlation energy for alpha spin 1261 Uxc1: exchange-correlation energy for beta spin 1262 Ucore: core-core Coulomb energy 1263 Uhub: LDA+U energy 1264 Ucs: constraint energy for spin orientation 1265 Uzs: Zeeman term for spin magnetic moment 1266 Uzo: Zeeman term for orbital magnetic moment 1267 Uef: electric energy by electric field 1268 UvdW: semi-empirical vdW energy 1269 1270 (see also PRB 72, 045121(2005) for the energy contributions) 1271 1272 1273 1274 Chemical potential (Hartree) -0.175781250000 1275 1276*********************************************************** 1277*********************************************************** 1278 SCF history at MD=16 1279*********************************************************** 1280*********************************************************** 1281 1282 SCF= 1 NormRD= 1.000000000000 Uele= -63.883923047792 1283 SCF= 2 NormRD= 0.056082591333 Uele= -63.883659202169 1284 SCF= 3 NormRD= 0.044354109277 Uele= -63.883081364363 1285 SCF= 4 NormRD= 0.026759811314 Uele= -63.880953664623 1286 SCF= 5 NormRD= 0.005910105521 Uele= -63.876707642187 1287 SCF= 6 NormRD= 0.001328839473 Uele= -63.877323095442 1288 SCF= 7 NormRD= 0.000910643567 Uele= -63.877866563073 1289 SCF= 8 NormRD= 0.000536918568 Uele= -63.877382769025 1290 SCF= 9 NormRD= 0.000064697128 Uele= -63.877284916340 1291 SCF= 10 NormRD= 0.000029917307 Uele= -63.877373280437 1292 SCF= 11 NormRD= 0.000007752390 Uele= -63.877369781691 1293 SCF= 12 NormRD= 0.000001796517 Uele= -63.877362578767 1294 SCF= 13 NormRD= 0.000000764702 Uele= -63.877360623286 1295 SCF= 14 NormRD= 0.000000237494 Uele= -63.877361535737 1296 SCF= 15 NormRD= 0.000000045117 Uele= -63.877361634227 1297 SCF= 16 NormRD= 0.000000017164 Uele= -63.877361610874 1298 SCF= 17 NormRD= 0.000000004567 Uele= -63.877361604085 1299 SCF= 18 NormRD= 0.000000001207 Uele= -63.877361601181 1300 SCF= 19 NormRD= 0.000000000334 Uele= -63.877361603593 1301 SCF= 20 NormRD= 0.000000000177 Uele= -63.877361603375 1302 1303******************************************************* 1304 Total energy (Hartree) at MD =16 1305******************************************************* 1306 1307 Uele. -63.877361603375 1308 1309 Ukin. 164.618711810757 1310 UH0. -1115.800147923972 1311 UH1. 0.958708166203 1312 Una. -178.617206100542 1313 Unl. 26.654650879076 1314 Uxc0. -32.402821814276 1315 Uxc1. -32.402821814276 1316 Ucore. 935.698829421817 1317 Uhub. 0.000000000000 1318 Ucs. 0.000000000000 1319 Uzs. 0.000000000000 1320 Uzo. 0.000000000000 1321 Uef. 0.000000000000 1322 UvdW 0.000000000000 1323 Utot. -231.292097375214 1324 1325 Note: 1326 1327 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1328 1329 Uene: band energy 1330 Ukin: kinetic energy 1331 UH0: electric part of screened Coulomb energy 1332 UH1: difference electron-electron Coulomb energy 1333 Una: neutral atom potential energy 1334 Unl: non-local potential energy 1335 Uxc0: exchange-correlation energy for alpha spin 1336 Uxc1: exchange-correlation energy for beta spin 1337 Ucore: core-core Coulomb energy 1338 Uhub: LDA+U energy 1339 Ucs: constraint energy for spin orientation 1340 Uzs: Zeeman term for spin magnetic moment 1341 Uzo: Zeeman term for orbital magnetic moment 1342 Uef: electric energy by electric field 1343 UvdW: semi-empirical vdW energy 1344 1345 (see also PRB 72, 045121(2005) for the energy contributions) 1346 1347 1348 1349 Chemical potential (Hartree) -0.117187500000 1350 1351*********************************************************** 1352*********************************************************** 1353 SCF history at MD=17 1354*********************************************************** 1355*********************************************************** 1356 1357 SCF= 1 NormRD= 1.000000000000 Uele= -63.657052616490 1358 SCF= 2 NormRD= 0.031868815210 Uele= -63.662493750318 1359 SCF= 3 NormRD= 0.025168368972 Uele= -63.666677805723 1360 SCF= 4 NormRD= 0.010400067105 Uele= -63.678317668952 1361 SCF= 5 NormRD= 0.004121809046 Uele= -63.682082643444 1362 SCF= 6 NormRD= 0.001075170262 Uele= -63.681556164727 1363 SCF= 7 NormRD= 0.000573081727 Uele= -63.681742607545 1364 SCF= 8 NormRD= 0.000439170043 Uele= -63.681962691070 1365 SCF= 9 NormRD= 0.000087898075 Uele= -63.682125046962 1366 SCF= 10 NormRD= 0.000026428971 Uele= -63.682025227188 1367 SCF= 11 NormRD= 0.000006763896 Uele= -63.681992954670 1368 SCF= 12 NormRD= 0.000001952220 Uele= -63.682004182406 1369 SCF= 13 NormRD= 0.000000777245 Uele= -63.682005889982 1370 SCF= 14 NormRD= 0.000000248813 Uele= -63.682006056011 1371 SCF= 15 NormRD= 0.000000049738 Uele= -63.682005904930 1372 SCF= 16 NormRD= 0.000000024717 Uele= -63.682005826706 1373 SCF= 17 NormRD= 0.000000005265 Uele= -63.682005854859 1374 SCF= 18 NormRD= 0.000000001113 Uele= -63.682005859399 1375 SCF= 19 NormRD= 0.000000000245 Uele= -63.682005858480 1376 1377******************************************************* 1378 Total energy (Hartree) at MD =17 1379******************************************************* 1380 1381 Uele. -63.682005858480 1382 1383 Ukin. 164.463347705303 1384 UH0. -1115.023683226350 1385 UH1. 0.957407094770 1386 Una. -178.304063678968 1387 Unl. 26.662568707057 1388 Uxc0. -32.382061339026 1389 Uxc1. -32.382061339026 1390 Ucore. 934.700481307008 1391 Uhub. 0.000000000000 1392 Ucs. 0.000000000000 1393 Uzs. 0.000000000000 1394 Uzo. 0.000000000000 1395 Uef. 0.000000000000 1396 UvdW 0.000000000000 1397 Utot. -231.308064769231 1398 1399 Note: 1400 1401 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1402 1403 Uene: band energy 1404 Ukin: kinetic energy 1405 UH0: electric part of screened Coulomb energy 1406 UH1: difference electron-electron Coulomb energy 1407 Una: neutral atom potential energy 1408 Unl: non-local potential energy 1409 Uxc0: exchange-correlation energy for alpha spin 1410 Uxc1: exchange-correlation energy for beta spin 1411 Ucore: core-core Coulomb energy 1412 Uhub: LDA+U energy 1413 Ucs: constraint energy for spin orientation 1414 Uzs: Zeeman term for spin magnetic moment 1415 Uzo: Zeeman term for orbital magnetic moment 1416 Uef: electric energy by electric field 1417 UvdW: semi-empirical vdW energy 1418 1419 (see also PRB 72, 045121(2005) for the energy contributions) 1420 1421 1422 1423 Chemical potential (Hartree) -0.175781250000 1424 1425*********************************************************** 1426*********************************************************** 1427 SCF history at MD=18 1428*********************************************************** 1429*********************************************************** 1430 1431 SCF= 1 NormRD= 1.000000000000 Uele= -63.743530498419 1432 SCF= 2 NormRD= 0.027340258417 Uele= -63.740544547968 1433 SCF= 3 NormRD= 0.021609644459 Uele= -63.738773980881 1434 SCF= 4 NormRD= 0.012316497998 Uele= -63.737070699072 1435 SCF= 5 NormRD= 0.004146151903 Uele= -63.736042726841 1436 SCF= 6 NormRD= 0.001002003921 Uele= -63.734689475392 1437 SCF= 7 NormRD= 0.000772998617 Uele= -63.734758714129 1438 SCF= 8 NormRD= 0.000317493131 Uele= -63.734665613558 1439 SCF= 9 NormRD= 0.000044220221 Uele= -63.734790058765 1440 SCF= 10 NormRD= 0.000023022172 Uele= -63.734751632392 1441 SCF= 11 NormRD= 0.000004043712 Uele= -63.734760007476 1442 SCF= 12 NormRD= 0.000001544958 Uele= -63.734762902648 1443 SCF= 13 NormRD= 0.000000569725 Uele= -63.734761896354 1444 SCF= 14 NormRD= 0.000000143715 Uele= -63.734761679429 1445 SCF= 15 NormRD= 0.000000040023 Uele= -63.734761760825 1446 SCF= 16 NormRD= 0.000000013709 Uele= -63.734761795033 1447 SCF= 17 NormRD= 0.000000003476 Uele= -63.734761788827 1448 SCF= 18 NormRD= 0.000000000722 Uele= -63.734761785591 1449 SCF= 19 NormRD= 0.000000000264 Uele= -63.734761786447 1450 1451******************************************************* 1452 Total energy (Hartree) at MD =18 1453******************************************************* 1454 1455 Uele. -63.734761786447 1456 1457 Ukin. 164.505863757493 1458 UH0. -1115.299962758344 1459 UH1. 0.957972366941 1460 Una. -178.387251487431 1461 Unl. 26.657851828980 1462 Uxc0. -32.388307428204 1463 Uxc1. -32.388307428204 1464 Ucore. 935.031391032110 1465 Uhub. 0.000000000000 1466 Ucs. 0.000000000000 1467 Uzs. 0.000000000000 1468 Uzo. 0.000000000000 1469 Uef. 0.000000000000 1470 UvdW 0.000000000000 1471 Utot. -231.310750116659 1472 1473 Note: 1474 1475 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1476 1477 Uene: band energy 1478 Ukin: kinetic energy 1479 UH0: electric part of screened Coulomb energy 1480 UH1: difference electron-electron Coulomb energy 1481 Una: neutral atom potential energy 1482 Unl: non-local potential energy 1483 Uxc0: exchange-correlation energy for alpha spin 1484 Uxc1: exchange-correlation energy for beta spin 1485 Ucore: core-core Coulomb energy 1486 Uhub: LDA+U energy 1487 Ucs: constraint energy for spin orientation 1488 Uzs: Zeeman term for spin magnetic moment 1489 Uzo: Zeeman term for orbital magnetic moment 1490 Uef: electric energy by electric field 1491 UvdW: semi-empirical vdW energy 1492 1493 (see also PRB 72, 045121(2005) for the energy contributions) 1494 1495 1496 1497 Chemical potential (Hartree) -0.175781250000 1498 1499*********************************************************** 1500*********************************************************** 1501 SCF history at MD=19 1502*********************************************************** 1503*********************************************************** 1504 1505 SCF= 1 NormRD= 1.000000000000 Uele= -63.743692543899 1506 SCF= 2 NormRD= 0.010860693520 Uele= -63.743940259847 1507 SCF= 3 NormRD= 0.008598440283 Uele= -63.743929265537 1508 SCF= 4 NormRD= 0.005371884318 Uele= -63.741291135846 1509 SCF= 5 NormRD= 0.001851792769 Uele= -63.743072378133 1510 SCF= 6 NormRD= 0.000349368206 Uele= -63.743499650428 1511 SCF= 7 NormRD= 0.000213019271 Uele= -63.743303479645 1512 SCF= 8 NormRD= 0.000123424877 Uele= -63.743298252882 1513 SCF= 9 NormRD= 0.000017578621 Uele= -63.743281898081 1514 SCF= 10 NormRD= 0.000007761817 Uele= -63.743316867609 1515 SCF= 11 NormRD= 0.000003014835 Uele= -63.743314032675 1516 SCF= 12 NormRD= 0.000000550038 Uele= -63.743310399403 1517 SCF= 13 NormRD= 0.000000237212 Uele= -63.743310361858 1518 SCF= 14 NormRD= 0.000000059398 Uele= -63.743310599487 1519 SCF= 15 NormRD= 0.000000011581 Uele= -63.743310588224 1520 SCF= 16 NormRD= 0.000000001682 Uele= -63.743310585929 1521 SCF= 17 NormRD= 0.000000001013 Uele= -63.743310584735 1522 SCF= 18 NormRD= 0.000000000216 Uele= -63.743310584938 1523 1524******************************************************* 1525 Total energy (Hartree) at MD =19 1526******************************************************* 1527 1528 Uele. -63.743310584938 1529 1530 Ukin. 164.514886514770 1531 UH0. -1115.369974625080 1532 UH1. 0.957899670889 1533 Una. -178.400045389993 1534 Unl. 26.656017547924 1535 Uxc0. -32.389405389015 1536 Uxc1. -32.389405389015 1537 Ucore. 935.109058902095 1538 Uhub. 0.000000000000 1539 Ucs. 0.000000000000 1540 Uzs. 0.000000000000 1541 Uzo. 0.000000000000 1542 Uef. 0.000000000000 1543 UvdW 0.000000000000 1544 Utot. -231.310968157427 1545 1546 Note: 1547 1548 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1549 1550 Uene: band energy 1551 Ukin: kinetic energy 1552 UH0: electric part of screened Coulomb energy 1553 UH1: difference electron-electron Coulomb energy 1554 Una: neutral atom potential energy 1555 Unl: non-local potential energy 1556 Uxc0: exchange-correlation energy for alpha spin 1557 Uxc1: exchange-correlation energy for beta spin 1558 Ucore: core-core Coulomb energy 1559 Uhub: LDA+U energy 1560 Ucs: constraint energy for spin orientation 1561 Uzs: Zeeman term for spin magnetic moment 1562 Uzo: Zeeman term for orbital magnetic moment 1563 Uef: electric energy by electric field 1564 UvdW: semi-empirical vdW energy 1565 1566 (see also PRB 72, 045121(2005) for the energy contributions) 1567 1568 1569 1570 Chemical potential (Hartree) -0.175781250000 1571 1572*********************************************************** 1573*********************************************************** 1574 SCF history at MD=20 1575*********************************************************** 1576*********************************************************** 1577 1578 SCF= 1 NormRD= 1.000000000000 Uele= -63.745413525305 1579 SCF= 2 NormRD= 0.001887897357 Uele= -63.745538144881 1580 SCF= 3 NormRD= 0.001461981241 Uele= -63.745680986882 1581 SCF= 4 NormRD= 0.001312340949 Uele= -63.746523708535 1582 SCF= 5 NormRD= 0.000290500431 Uele= -63.746195960689 1583 SCF= 6 NormRD= 0.000102482886 Uele= -63.746212225914 1584 SCF= 7 NormRD= 0.000032920160 Uele= -63.746234679871 1585 SCF= 8 NormRD= 0.000026946597 Uele= -63.746258847778 1586 SCF= 9 NormRD= 0.000005211702 Uele= -63.746261670899 1587 SCF= 10 NormRD= 0.000001272994 Uele= -63.746249970715 1588 SCF= 11 NormRD= 0.000000564433 Uele= -63.746250241262 1589 SCF= 12 NormRD= 0.000000066826 Uele= -63.746250794691 1590 SCF= 13 NormRD= 0.000000033769 Uele= -63.746250879204 1591 SCF= 14 NormRD= 0.000000013235 Uele= -63.746250856959 1592 SCF= 15 NormRD= 0.000000001609 Uele= -63.746250841780 1593 SCF= 16 NormRD= 0.000000000649 Uele= -63.746250841941 1594 1595******************************************************* 1596 Total energy (Hartree) at MD =20 1597******************************************************* 1598 1599 Uele. -63.746250841941 1600 1601 Ukin. 164.518719477658 1602 UH0. -1115.412803163055 1603 UH1. 0.957767689151 1604 Una. -178.403290259963 1605 Unl. 26.654782719992 1606 Uxc0. -32.389792496580 1607 Uxc1. -32.389792496580 1608 Ucore. 935.153254385210 1609 Uhub. 0.000000000000 1610 Ucs. 0.000000000000 1611 Uzs. 0.000000000000 1612 Uzo. 0.000000000000 1613 Uef. 0.000000000000 1614 UvdW 0.000000000000 1615 Utot. -231.311154144165 1616 1617 Note: 1618 1619 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1620 1621 Uene: band energy 1622 Ukin: kinetic energy 1623 UH0: electric part of screened Coulomb energy 1624 UH1: difference electron-electron Coulomb energy 1625 Una: neutral atom potential energy 1626 Unl: non-local potential energy 1627 Uxc0: exchange-correlation energy for alpha spin 1628 Uxc1: exchange-correlation energy for beta spin 1629 Ucore: core-core Coulomb energy 1630 Uhub: LDA+U energy 1631 Ucs: constraint energy for spin orientation 1632 Uzs: Zeeman term for spin magnetic moment 1633 Uzo: Zeeman term for orbital magnetic moment 1634 Uef: electric energy by electric field 1635 UvdW: semi-empirical vdW energy 1636 1637 (see also PRB 72, 045121(2005) for the energy contributions) 1638 1639 1640 1641 Chemical potential (Hartree) -0.175781250000 1642 1643*********************************************************** 1644*********************************************************** 1645 SCF history at MD=21 1646*********************************************************** 1647*********************************************************** 1648 1649 SCF= 1 NormRD= 1.000000000000 Uele= -63.749460112073 1650 SCF= 2 NormRD= 0.001319413277 Uele= -63.749566073789 1651 SCF= 3 NormRD= 0.001033235518 Uele= -63.749667821393 1652 SCF= 4 NormRD= 0.000981061540 Uele= -63.750177105293 1653 SCF= 5 NormRD= 0.000202019764 Uele= -63.749925061749 1654 SCF= 6 NormRD= 0.000081742967 Uele= -63.749994052492 1655 SCF= 7 NormRD= 0.000016133994 Uele= -63.750006395950 1656 SCF= 8 NormRD= 0.000005986782 Uele= -63.750014085082 1657 SCF= 9 NormRD= 0.000003421040 Uele= -63.750006939744 1658 SCF= 10 NormRD= 0.000001017707 Uele= -63.750004104859 1659 SCF= 11 NormRD= 0.000000287406 Uele= -63.750004644528 1660 SCF= 12 NormRD= 0.000000048704 Uele= -63.750005042266 1661 SCF= 13 NormRD= 0.000000021465 Uele= -63.750005038008 1662 SCF= 14 NormRD= 0.000000006726 Uele= -63.750005017839 1663 SCF= 15 NormRD= 0.000000001351 Uele= -63.750005010700 1664 SCF= 16 NormRD= 0.000000000366 Uele= -63.750005011813 1665 SCF= 17 NormRD= 0.000000000119 Uele= -63.750005012253 1666 1667******************************************************* 1668 Total energy (Hartree) at MD =21 1669******************************************************* 1670 1671 Uele. -63.750005012253 1672 1673 Ukin. 164.522950220087 1674 UH0. -1115.464528460011 1675 UH1. 0.957601766948 1676 Una. -178.406987403566 1677 Unl. 26.653414381495 1678 Uxc0. -32.390224810670 1679 Uxc1. -32.390224810670 1680 Ucore. 935.206617720787 1681 Uhub. 0.000000000000 1682 Ucs. 0.000000000000 1683 Uzs. 0.000000000000 1684 Uzo. 0.000000000000 1685 Uef. 0.000000000000 1686 UvdW 0.000000000000 1687 Utot. -231.311381395599 1688 1689 Note: 1690 1691 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1692 1693 Uene: band energy 1694 Ukin: kinetic energy 1695 UH0: electric part of screened Coulomb energy 1696 UH1: difference electron-electron Coulomb energy 1697 Una: neutral atom potential energy 1698 Unl: non-local potential energy 1699 Uxc0: exchange-correlation energy for alpha spin 1700 Uxc1: exchange-correlation energy for beta spin 1701 Ucore: core-core Coulomb energy 1702 Uhub: LDA+U energy 1703 Ucs: constraint energy for spin orientation 1704 Uzs: Zeeman term for spin magnetic moment 1705 Uzo: Zeeman term for orbital magnetic moment 1706 Uef: electric energy by electric field 1707 UvdW: semi-empirical vdW energy 1708 1709 (see also PRB 72, 045121(2005) for the energy contributions) 1710 1711 1712 1713 Chemical potential (Hartree) -0.175781250000 1714 1715*********************************************************** 1716*********************************************************** 1717 SCF history at MD=22 1718*********************************************************** 1719*********************************************************** 1720 1721 SCF= 1 NormRD= 1.000000000000 Uele= -63.835893432095 1722 SCF= 2 NormRD= 0.415854224509 Uele= -63.835422111527 1723 SCF= 3 NormRD= 0.329258571243 Uele= -63.836199503715 1724 SCF= 4 NormRD= 0.262080532239 Uele= -63.837226099794 1725 SCF= 5 NormRD= 0.208946859154 Uele= -63.838366673649 1726 SCF= 6 NormRD= 0.166724977041 Uele= -63.839586413775 1727 SCF= 7 NormRD= 0.133121111812 Uele= -63.840847223664 1728 SCF= 8 NormRD= 0.106354504505 Uele= -63.842108668808 1729 SCF= 9 NormRD= 0.085020633504 Uele= -63.843336115139 1730 SCF= 10 NormRD= 0.002971661638 Uele= -63.853268706404 1731 SCF= 11 NormRD= 0.001692100018 Uele= -63.854966456372 1732 SCF= 12 NormRD= 0.000986681609 Uele= -63.854743856168 1733 SCF= 13 NormRD= 0.000772259254 Uele= -63.855292753763 1734 SCF= 14 NormRD= 0.000145971367 Uele= -63.855439338800 1735 SCF= 15 NormRD= 0.000045693995 Uele= -63.855334006178 1736 SCF= 16 NormRD= 0.000036724077 Uele= -63.855298926794 1737 SCF= 17 NormRD= 0.000012611442 Uele= -63.855315275310 1738 SCF= 18 NormRD= 0.000002970516 Uele= -63.855318786473 1739 SCF= 19 NormRD= 0.000000675664 Uele= -63.855322577239 1740 SCF= 20 NormRD= 0.000000193236 Uele= -63.855321046869 1741 SCF= 21 NormRD= 0.000000066884 Uele= -63.855321067043 1742 SCF= 22 NormRD= 0.000000019515 Uele= -63.855321147027 1743 SCF= 23 NormRD= 0.000000005678 Uele= -63.855321137294 1744 SCF= 24 NormRD= 0.000000001744 Uele= -63.855321135241 1745 SCF= 25 NormRD= 0.000000000825 Uele= -63.855321135699 1746 1747******************************************************* 1748 Total energy (Hartree) at MD =22 1749******************************************************* 1750 1751 Uele. -63.855321135699 1752 1753 Ukin. 164.609813453745 1754 UH0. -1117.149507670802 1755 UH1. 0.950431467710 1756 Una. -178.436029376523 1757 Unl. 26.606793427846 1758 Uxc0. -32.398064317119 1759 Uxc1. -32.398064317119 1760 Ucore. 936.897485038616 1761 Uhub. 0.000000000000 1762 Ucs. 0.000000000000 1763 Uzs. 0.000000000000 1764 Uzo. 0.000000000000 1765 Uef. 0.000000000000 1766 UvdW 0.000000000000 1767 Utot. -231.317142293648 1768 1769 Note: 1770 1771 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1772 1773 Uene: band energy 1774 Ukin: kinetic energy 1775 UH0: electric part of screened Coulomb energy 1776 UH1: difference electron-electron Coulomb energy 1777 Una: neutral atom potential energy 1778 Unl: non-local potential energy 1779 Uxc0: exchange-correlation energy for alpha spin 1780 Uxc1: exchange-correlation energy for beta spin 1781 Ucore: core-core Coulomb energy 1782 Uhub: LDA+U energy 1783 Ucs: constraint energy for spin orientation 1784 Uzs: Zeeman term for spin magnetic moment 1785 Uzo: Zeeman term for orbital magnetic moment 1786 Uef: electric energy by electric field 1787 UvdW: semi-empirical vdW energy 1788 1789 (see also PRB 72, 045121(2005) for the energy contributions) 1790 1791 1792 1793 Chemical potential (Hartree) -0.175781250000 1794 1795*********************************************************** 1796*********************************************************** 1797 SCF history at MD=23 1798*********************************************************** 1799*********************************************************** 1800 1801 SCF= 1 NormRD= 1.000000000000 Uele= -63.885727695623 1802 SCF= 2 NormRD= 0.337627182908 Uele= -63.894300985769 1803 SCF= 3 NormRD= 0.267255772904 Uele= -63.900817420993 1804 SCF= 4 NormRD= 0.212794832654 Uele= -63.905443025952 1805 SCF= 5 NormRD= 0.169685241331 Uele= -63.908834481761 1806 SCF= 6 NormRD= 0.135411171131 Uele= -63.911449834899 1807 SCF= 7 NormRD= 0.108124665972 Uele= -63.913559679784 1808 SCF= 8 NormRD= 0.086385873286 Uele= -63.915321296751 1809 SCF= 9 NormRD= 0.069057134077 Uele= -63.916827688034 1810 SCF= 10 NormRD= 0.002412487122 Uele= -63.926161944202 1811 SCF= 11 NormRD= 0.001400433249 Uele= -63.928639492930 1812 SCF= 12 NormRD= 0.000795274915 Uele= -63.928257389875 1813 SCF= 13 NormRD= 0.000619375166 Uele= -63.928536608029 1814 SCF= 14 NormRD= 0.000115675013 Uele= -63.928686764899 1815 SCF= 15 NormRD= 0.000036345011 Uele= -63.928638564783 1816 SCF= 16 NormRD= 0.000031399949 Uele= -63.928618988696 1817 SCF= 17 NormRD= 0.000009589311 Uele= -63.928631082868 1818 SCF= 18 NormRD= 0.000002619943 Uele= -63.928631813804 1819 SCF= 19 NormRD= 0.000000580663 Uele= -63.928634148376 1820 SCF= 20 NormRD= 0.000000140343 Uele= -63.928633086518 1821 SCF= 21 NormRD= 0.000000056840 Uele= -63.928633139328 1822 SCF= 22 NormRD= 0.000000013559 Uele= -63.928633197647 1823 SCF= 23 NormRD= 0.000000005051 Uele= -63.928633183131 1824 SCF= 24 NormRD= 0.000000001239 Uele= -63.928633181741 1825 SCF= 25 NormRD= 0.000000000648 Uele= -63.928633182679 1826 1827******************************************************* 1828 Total energy (Hartree) at MD =23 1829******************************************************* 1830 1831 Uele. -63.928633182679 1832 1833 Ukin. 164.646621070196 1834 UH0. -1121.350403137176 1835 UH1. 0.944451259852 1836 Una. -178.413179387884 1837 Unl. 26.573975519743 1838 Uxc0. -32.400282806352 1839 Uxc1. -32.400282806352 1840 Ucore. 941.080332008303 1841 Uhub. 0.000000000000 1842 Ucs. 0.000000000000 1843 Uzs. 0.000000000000 1844 Uzo. 0.000000000000 1845 Uef. 0.000000000000 1846 UvdW 0.000000000000 1847 Utot. -231.318768279671 1848 1849 Note: 1850 1851 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1852 1853 Uene: band energy 1854 Ukin: kinetic energy 1855 UH0: electric part of screened Coulomb energy 1856 UH1: difference electron-electron Coulomb energy 1857 Una: neutral atom potential energy 1858 Unl: non-local potential energy 1859 Uxc0: exchange-correlation energy for alpha spin 1860 Uxc1: exchange-correlation energy for beta spin 1861 Ucore: core-core Coulomb energy 1862 Uhub: LDA+U energy 1863 Ucs: constraint energy for spin orientation 1864 Uzs: Zeeman term for spin magnetic moment 1865 Uzo: Zeeman term for orbital magnetic moment 1866 Uef: electric energy by electric field 1867 UvdW: semi-empirical vdW energy 1868 1869 (see also PRB 72, 045121(2005) for the energy contributions) 1870 1871 1872 1873 Chemical potential (Hartree) -0.175781250000 1874 1875*********************************************************** 1876*********************************************************** 1877 SCF history at MD=24 1878*********************************************************** 1879*********************************************************** 1880 1881 SCF= 1 NormRD= 1.000000000000 Uele= -64.057488238490 1882 SCF= 2 NormRD= 0.218294251565 Uele= -64.017939134760 1883 SCF= 3 NormRD= 0.173623611697 Uele= -63.994998986484 1884 SCF= 4 NormRD= 0.138598463128 Uele= -63.981156304556 1885 SCF= 5 NormRD= 0.110774337857 Uele= -63.972457564459 1886 SCF= 6 NormRD= 0.088574675432 Uele= -63.966787404351 1887 SCF= 7 NormRD= 0.070837400404 Uele= -63.962977548088 1888 SCF= 8 NormRD= 0.002043702147 Uele= -63.956575092471 1889 SCF= 9 NormRD= 0.000975909021 Uele= -63.953805572522 1890 SCF= 10 NormRD= 0.000325844412 Uele= -63.953668124323 1891 SCF= 11 NormRD= 0.000231223636 Uele= -63.954230771402 1892 SCF= 12 NormRD= 0.000082066201 Uele= -63.954338347456 1893 SCF= 13 NormRD= 0.000025746199 Uele= -63.954245355413 1894 SCF= 14 NormRD= 0.000013608298 Uele= -63.954252439980 1895 SCF= 15 NormRD= 0.000004749462 Uele= -63.954250410458 1896 SCF= 16 NormRD= 0.000002084792 Uele= -63.954250115831 1897 SCF= 17 NormRD= 0.000000375089 Uele= -63.954252013957 1898 SCF= 18 NormRD= 0.000000115717 Uele= -63.954251763219 1899 SCF= 19 NormRD= 0.000000038597 Uele= -63.954251711863 1900 SCF= 20 NormRD= 0.000000007024 Uele= -63.954251727850 1901 SCF= 21 NormRD= 0.000000002729 Uele= -63.954251731158 1902 SCF= 22 NormRD= 0.000000000760 Uele= -63.954251728841 1903 SCF= 23 NormRD= 0.000000000204 Uele= -63.954251728065 1904 1905******************************************************* 1906 Total energy (Hartree) at MD =24 1907******************************************************* 1908 1909 Uele. -63.954251728065 1910 1911 Ukin. 164.710275616311 1912 UH0. -1117.833835215216 1913 UH1. 0.949255114414 1914 Una. -178.585443546547 1915 Unl. 26.599398889473 1916 Uxc0. -32.409021891257 1917 Uxc1. -32.409021891257 1918 Ucore. 937.659292771070 1919 Uhub. 0.000000000000 1920 Ucs. 0.000000000000 1921 Uzs. 0.000000000000 1922 Uzo. 0.000000000000 1923 Uef. 0.000000000000 1924 UvdW 0.000000000000 1925 Utot. -231.319100153009 1926 1927 Note: 1928 1929 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1930 1931 Uene: band energy 1932 Ukin: kinetic energy 1933 UH0: electric part of screened Coulomb energy 1934 UH1: difference electron-electron Coulomb energy 1935 Una: neutral atom potential energy 1936 Unl: non-local potential energy 1937 Uxc0: exchange-correlation energy for alpha spin 1938 Uxc1: exchange-correlation energy for beta spin 1939 Ucore: core-core Coulomb energy 1940 Uhub: LDA+U energy 1941 Ucs: constraint energy for spin orientation 1942 Uzs: Zeeman term for spin magnetic moment 1943 Uzo: Zeeman term for orbital magnetic moment 1944 Uef: electric energy by electric field 1945 UvdW: semi-empirical vdW energy 1946 1947 (see also PRB 72, 045121(2005) for the energy contributions) 1948 1949 1950 1951 Chemical potential (Hartree) -0.175781250000 1952 1953*********************************************************** 1954*********************************************************** 1955 SCF history at MD=25 1956*********************************************************** 1957*********************************************************** 1958 1959 SCF= 1 NormRD= 1.000000000000 Uele= -63.963399450254 1960 SCF= 2 NormRD= 0.006468561907 Uele= -63.963744488346 1961 SCF= 3 NormRD= 0.005024318640 Uele= -63.964052663266 1962 SCF= 4 NormRD= 0.002404420112 Uele= -63.964981124758 1963 SCF= 5 NormRD= 0.000879752780 Uele= -63.964842358654 1964 SCF= 6 NormRD= 0.000258945467 Uele= -63.965207225467 1965 SCF= 7 NormRD= 0.000093114514 Uele= -63.965334516440 1966 SCF= 8 NormRD= 0.000022505235 Uele= -63.965344702730 1967 SCF= 9 NormRD= 0.000017515214 Uele= -63.965300325295 1968 SCF= 10 NormRD= 0.000004713714 Uele= -63.965299633106 1969 SCF= 11 NormRD= 0.000001450030 Uele= -63.965305515776 1970 SCF= 12 NormRD= 0.000000408349 Uele= -63.965305378580 1971 SCF= 13 NormRD= 0.000000112646 Uele= -63.965305138853 1972 SCF= 14 NormRD= 0.000000035681 Uele= -63.965305083109 1973 SCF= 15 NormRD= 0.000000008917 Uele= -63.965305116588 1974 SCF= 16 NormRD= 0.000000003136 Uele= -63.965305118413 1975 SCF= 17 NormRD= 0.000000000610 Uele= -63.965305120610 1976 SCF= 18 NormRD= 0.000000000159 Uele= -63.965305119261 1977 SCF= 19 NormRD= 0.000000000073 Uele= -63.965305119549 1978 1979******************************************************* 1980 Total energy (Hartree) at MD =25 1981******************************************************* 1982 1983 Uele. -63.965305119549 1984 1985 Ukin. 164.720738496818 1986 UH0. -1117.789545182990 1987 UH1. 0.949752743094 1988 Una. -178.611722515139 1989 Unl. 26.602510046230 1990 Uxc0. -32.410327880653 1991 Uxc1. -32.410327880653 1992 Ucore. 937.630038923530 1993 Uhub. 0.000000000000 1994 Ucs. 0.000000000000 1995 Uzs. 0.000000000000 1996 Uzo. 0.000000000000 1997 Uef. 0.000000000000 1998 UvdW 0.000000000000 1999 Utot. -231.318883249765 2000 2001 Note: 2002 2003 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2004 2005 Uene: band energy 2006 Ukin: kinetic energy 2007 UH0: electric part of screened Coulomb energy 2008 UH1: difference electron-electron Coulomb energy 2009 Una: neutral atom potential energy 2010 Unl: non-local potential energy 2011 Uxc0: exchange-correlation energy for alpha spin 2012 Uxc1: exchange-correlation energy for beta spin 2013 Ucore: core-core Coulomb energy 2014 Uhub: LDA+U energy 2015 Ucs: constraint energy for spin orientation 2016 Uzs: Zeeman term for spin magnetic moment 2017 Uzo: Zeeman term for orbital magnetic moment 2018 Uef: electric energy by electric field 2019 UvdW: semi-empirical vdW energy 2020 2021 (see also PRB 72, 045121(2005) for the energy contributions) 2022 2023 2024 2025 Chemical potential (Hartree) -0.175781250000 2026 2027*********************************************************** 2028*********************************************************** 2029 SCF history at MD=26 2030*********************************************************** 2031*********************************************************** 2032 2033 SCF= 1 NormRD= 1.000000000000 Uele= -63.994087859163 2034 SCF= 2 NormRD= 0.084286399800 Uele= -63.982440589619 2035 SCF= 3 NormRD= 0.066189969743 Uele= -63.975799397252 2036 SCF= 4 NormRD= 0.034459365978 Uele= -63.975109453676 2037 SCF= 5 NormRD= 0.009078595832 Uele= -63.965629602024 2038 SCF= 6 NormRD= 0.001891876434 Uele= -63.962287093979 2039 SCF= 7 NormRD= 0.000786599422 Uele= -63.960710242206 2040 SCF= 8 NormRD= 0.000427503172 Uele= -63.961313548048 2041 SCF= 9 NormRD= 0.000165333057 Uele= -63.961421013076 2042 SCF= 10 NormRD= 0.000050415457 Uele= -63.961472310950 2043 SCF= 11 NormRD= 0.000010236483 Uele= -63.961400473657 2044 SCF= 12 NormRD= 0.000004281905 Uele= -63.961407118961 2045 SCF= 13 NormRD= 0.000001570408 Uele= -63.961407925785 2046 SCF= 14 NormRD= 0.000000352411 Uele= -63.961408644301 2047 SCF= 15 NormRD= 0.000000118068 Uele= -63.961408426007 2048 SCF= 16 NormRD= 0.000000031801 Uele= -63.961408303262 2049 SCF= 17 NormRD= 0.000000008292 Uele= -63.961408301932 2050 SCF= 18 NormRD= 0.000000001760 Uele= -63.961408311447 2051 SCF= 19 NormRD= 0.000000000649 Uele= -63.961408308055 2052 SCF= 20 NormRD= 0.000000000196 Uele= -63.961408308722 2053 2054******************************************************* 2055 Total energy (Hartree) at MD =26 2056******************************************************* 2057 2058 Uele. -63.961408308722 2059 2060 Ukin. 164.714821435154 2061 UH0. -1121.621984800163 2062 UH1. 0.945184861934 2063 Una. -178.527695421787 2064 Unl. 26.576515714297 2065 Uxc0. -32.408396090201 2066 Uxc1. -32.408396090201 2067 Ucore. 941.409556001158 2068 Uhub. 0.000000000000 2069 Ucs. 0.000000000000 2070 Uzs. 0.000000000000 2071 Uzo. 0.000000000000 2072 Uef. 0.000000000000 2073 UvdW 0.000000000000 2074 Utot. -231.320394389810 2075 2076 Note: 2077 2078 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2079 2080 Uene: band energy 2081 Ukin: kinetic energy 2082 UH0: electric part of screened Coulomb energy 2083 UH1: difference electron-electron Coulomb energy 2084 Una: neutral atom potential energy 2085 Unl: non-local potential energy 2086 Uxc0: exchange-correlation energy for alpha spin 2087 Uxc1: exchange-correlation energy for beta spin 2088 Ucore: core-core Coulomb energy 2089 Uhub: LDA+U energy 2090 Ucs: constraint energy for spin orientation 2091 Uzs: Zeeman term for spin magnetic moment 2092 Uzo: Zeeman term for orbital magnetic moment 2093 Uef: electric energy by electric field 2094 UvdW: semi-empirical vdW energy 2095 2096 (see also PRB 72, 045121(2005) for the energy contributions) 2097 2098 2099 2100 Chemical potential (Hartree) -0.175781250000 2101 2102*********************************************************** 2103*********************************************************** 2104 SCF history at MD=27 2105*********************************************************** 2106*********************************************************** 2107 2108 SCF= 1 NormRD= 1.000000000000 Uele= -63.971783123023 2109 SCF= 2 NormRD= 0.046654940744 Uele= -63.970663396193 2110 SCF= 3 NormRD= 0.036843267724 Uele= -63.969897164463 2111 SCF= 4 NormRD= 0.014216755120 Uele= -63.971345361467 2112 SCF= 5 NormRD= 0.004922972610 Uele= -63.967785922577 2113 SCF= 6 NormRD= 0.000990101849 Uele= -63.967237594857 2114 SCF= 7 NormRD= 0.000539939798 Uele= -63.966720358519 2115 SCF= 8 NormRD= 0.000229025886 Uele= -63.966837582543 2116 SCF= 9 NormRD= 0.000080347207 Uele= -63.966811653418 2117 SCF= 10 NormRD= 0.000028284092 Uele= -63.966855662234 2118 SCF= 11 NormRD= 0.000005759425 Uele= -63.966826060211 2119 SCF= 12 NormRD= 0.000002848506 Uele= -63.966826591612 2120 SCF= 13 NormRD= 0.000000560699 Uele= -63.966827880507 2121 SCF= 14 NormRD= 0.000000205619 Uele= -63.966828124519 2122 SCF= 15 NormRD= 0.000000042193 Uele= -63.966827971780 2123 SCF= 16 NormRD= 0.000000017258 Uele= -63.966827948796 2124 SCF= 17 NormRD= 0.000000003022 Uele= -63.966827942824 2125 SCF= 18 NormRD= 0.000000001042 Uele= -63.966827952347 2126 SCF= 19 NormRD= 0.000000000408 Uele= -63.966827949852 2127 SCF= 20 NormRD= 0.000000000120 Uele= -63.966827949819 2128 2129******************************************************* 2130 Total energy (Hartree) at MD =27 2131******************************************************* 2132 2133 Uele. -63.966827949819 2134 2135 Ukin. 164.732725511395 2136 UH0. -1125.514723559053 2137 UH1. 0.942048240058 2138 Una. -178.504512447507 2139 Unl. 26.560141805899 2140 Uxc0. -32.409665751676 2141 Uxc1. -32.409665751676 2142 Ucore. 945.282417269416 2143 Uhub. 0.000000000000 2144 Ucs. 0.000000000000 2145 Uzs. 0.000000000000 2146 Uzo. 0.000000000000 2147 Uef. 0.000000000000 2148 UvdW 0.000000000000 2149 Utot. -231.321234683145 2150 2151 Note: 2152 2153 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2154 2155 Uene: band energy 2156 Ukin: kinetic energy 2157 UH0: electric part of screened Coulomb energy 2158 UH1: difference electron-electron Coulomb energy 2159 Una: neutral atom potential energy 2160 Unl: non-local potential energy 2161 Uxc0: exchange-correlation energy for alpha spin 2162 Uxc1: exchange-correlation energy for beta spin 2163 Ucore: core-core Coulomb energy 2164 Uhub: LDA+U energy 2165 Ucs: constraint energy for spin orientation 2166 Uzs: Zeeman term for spin magnetic moment 2167 Uzo: Zeeman term for orbital magnetic moment 2168 Uef: electric energy by electric field 2169 UvdW: semi-empirical vdW energy 2170 2171 (see also PRB 72, 045121(2005) for the energy contributions) 2172 2173 2174 2175 Chemical potential (Hartree) -0.175781250000 2176 2177*********************************************************** 2178*********************************************************** 2179 SCF history at MD=28 2180*********************************************************** 2181*********************************************************** 2182 2183 SCF= 1 NormRD= 1.000000000000 Uele= -63.977492500777 2184 SCF= 2 NormRD= 0.066233119688 Uele= -63.976081522813 2185 SCF= 3 NormRD= 0.052056183178 Uele= -63.974410396120 2186 SCF= 4 NormRD= 0.029595157820 Uele= -63.965643569250 2187 SCF= 5 NormRD= 0.006436665195 Uele= -63.970975680084 2188 SCF= 6 NormRD= 0.001291104918 Uele= -63.968469756827 2189 SCF= 7 NormRD= 0.000569616743 Uele= -63.968175211220 2190 SCF= 8 NormRD= 0.000258086384 Uele= -63.967964908636 2191 SCF= 9 NormRD= 0.000125385860 Uele= -63.968000741726 2192 SCF= 10 NormRD= 0.000024381846 Uele= -63.968079331843 2193 SCF= 11 NormRD= 0.000010396038 Uele= -63.968068045881 2194 SCF= 12 NormRD= 0.000002935679 Uele= -63.968058191439 2195 SCF= 13 NormRD= 0.000001147996 Uele= -63.968058171907 2196 SCF= 14 NormRD= 0.000000234058 Uele= -63.968059245462 2197 SCF= 15 NormRD= 0.000000096845 Uele= -63.968059111506 2198 SCF= 16 NormRD= 0.000000029931 Uele= -63.968059170387 2199 SCF= 17 NormRD= 0.000000004417 Uele= -63.968059148439 2200 SCF= 18 NormRD= 0.000000001455 Uele= -63.968059140479 2201 SCF= 19 NormRD= 0.000000000513 Uele= -63.968059143102 2202 SCF= 20 NormRD= 0.000000000191 Uele= -63.968059143171 2203 2204******************************************************* 2205 Total energy (Hartree) at MD =28 2206******************************************************* 2207 2208 Uele. -63.968059143171 2209 2210 Ukin. 164.768497963180 2211 UH0. -1125.683483613155 2212 UH1. 0.942805839946 2213 Una. -178.569805761598 2214 Unl. 26.566380640613 2215 Uxc0. -32.414791019621 2216 Uxc1. -32.414791019621 2217 Ucore. 945.482817253052 2218 Uhub. 0.000000000000 2219 Ucs. 0.000000000000 2220 Uzs. 0.000000000000 2221 Uzo. 0.000000000000 2222 Uef. 0.000000000000 2223 UvdW 0.000000000000 2224 Utot. -231.322369717203 2225 2226 Note: 2227 2228 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2229 2230 Uene: band energy 2231 Ukin: kinetic energy 2232 UH0: electric part of screened Coulomb energy 2233 UH1: difference electron-electron Coulomb energy 2234 Una: neutral atom potential energy 2235 Unl: non-local potential energy 2236 Uxc0: exchange-correlation energy for alpha spin 2237 Uxc1: exchange-correlation energy for beta spin 2238 Ucore: core-core Coulomb energy 2239 Uhub: LDA+U energy 2240 Ucs: constraint energy for spin orientation 2241 Uzs: Zeeman term for spin magnetic moment 2242 Uzo: Zeeman term for orbital magnetic moment 2243 Uef: electric energy by electric field 2244 UvdW: semi-empirical vdW energy 2245 2246 (see also PRB 72, 045121(2005) for the energy contributions) 2247 2248 2249 2250 Chemical potential (Hartree) -0.175781250000 2251 2252*********************************************************** 2253*********************************************************** 2254 SCF history at MD=29 2255*********************************************************** 2256*********************************************************** 2257 2258 SCF= 1 NormRD= 1.000000000000 Uele= -63.962969310300 2259 SCF= 2 NormRD= 0.060707527335 Uele= -63.971443451287 2260 SCF= 3 NormRD= 0.047985689879 Uele= -63.976083254489 2261 SCF= 4 NormRD= 0.020138402522 Uele= -63.972173548466 2262 SCF= 5 NormRD= 0.004659415657 Uele= -63.980617825858 2263 SCF= 6 NormRD= 0.001124752352 Uele= -63.983980621023 2264 SCF= 7 NormRD= 0.000393119358 Uele= -63.984169860706 2265 SCF= 8 NormRD= 0.000150595089 Uele= -63.983914647339 2266 SCF= 9 NormRD= 0.000087529627 Uele= -63.983853121224 2267 SCF= 10 NormRD= 0.000040369811 Uele= -63.983835199948 2268 SCF= 11 NormRD= 0.000006384334 Uele= -63.983874029802 2269 SCF= 12 NormRD= 0.000002939022 Uele= -63.983871807336 2270 SCF= 13 NormRD= 0.000000873562 Uele= -63.983870263139 2271 SCF= 14 NormRD= 0.000000201567 Uele= -63.983870071689 2272 SCF= 15 NormRD= 0.000000069947 Uele= -63.983870216280 2273 SCF= 16 NormRD= 0.000000019348 Uele= -63.983870257700 2274 SCF= 17 NormRD= 0.000000005605 Uele= -63.983870273448 2275 SCF= 18 NormRD= 0.000000001203 Uele= -63.983870265504 2276 SCF= 19 NormRD= 0.000000000640 Uele= -63.983870266862 2277 SCF= 20 NormRD= 0.000000000118 Uele= -63.983870266587 2278 2279******************************************************* 2280 Total energy (Hartree) at MD =29 2281******************************************************* 2282 2283 Uele. -63.983870266587 2284 2285 Ukin. 164.806203853982 2286 UH0. -1126.527782487259 2287 UH1. 0.940336053215 2288 Una. -178.596894709459 2289 Unl. 26.559907598303 2290 Uxc0. -32.419414701369 2291 Uxc1. -32.419414701369 2292 Ucore. 946.333661068838 2293 Uhub. 0.000000000000 2294 Ucs. 0.000000000000 2295 Uzs. 0.000000000000 2296 Uzo. 0.000000000000 2297 Uef. 0.000000000000 2298 UvdW 0.000000000000 2299 Utot. -231.323398025117 2300 2301 Note: 2302 2303 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2304 2305 Uene: band energy 2306 Ukin: kinetic energy 2307 UH0: electric part of screened Coulomb energy 2308 UH1: difference electron-electron Coulomb energy 2309 Una: neutral atom potential energy 2310 Unl: non-local potential energy 2311 Uxc0: exchange-correlation energy for alpha spin 2312 Uxc1: exchange-correlation energy for beta spin 2313 Ucore: core-core Coulomb energy 2314 Uhub: LDA+U energy 2315 Ucs: constraint energy for spin orientation 2316 Uzs: Zeeman term for spin magnetic moment 2317 Uzo: Zeeman term for orbital magnetic moment 2318 Uef: electric energy by electric field 2319 UvdW: semi-empirical vdW energy 2320 2321 (see also PRB 72, 045121(2005) for the energy contributions) 2322 2323 2324 2325 Chemical potential (Hartree) -0.175781250000 2326 2327*********************************************************** 2328*********************************************************** 2329 SCF history at MD=30 2330*********************************************************** 2331*********************************************************** 2332 2333 SCF= 1 NormRD= 1.000000000000 Uele= -63.994822381279 2334 SCF= 2 NormRD= 0.058415793074 Uele= -64.002293476158 2335 SCF= 3 NormRD= 0.045659878983 Uele= -64.006011349112 2336 SCF= 4 NormRD= 0.030229387315 Uele= -63.996904996693 2337 SCF= 5 NormRD= 0.005142679648 Uele= -64.005280366906 2338 SCF= 6 NormRD= 0.001691917447 Uele= -64.009364305917 2339 SCF= 7 NormRD= 0.000503827484 Uele= -64.009614018396 2340 SCF= 8 NormRD= 0.000141005986 Uele= -64.009104159595 2341 SCF= 9 NormRD= 0.000087067021 Uele= -64.009065874289 2342 SCF= 10 NormRD= 0.000049840717 Uele= -64.009117967714 2343 SCF= 11 NormRD= 0.000010489831 Uele= -64.009121521379 2344 SCF= 12 NormRD= 0.000002867570 Uele= -64.009116105157 2345 SCF= 13 NormRD= 0.000001156595 Uele= -64.009114471604 2346 SCF= 14 NormRD= 0.000000246523 Uele= -64.009114316041 2347 SCF= 15 NormRD= 0.000000066236 Uele= -64.009114581272 2348 SCF= 16 NormRD= 0.000000024595 Uele= -64.009114614377 2349 SCF= 17 NormRD= 0.000000007574 Uele= -64.009114617241 2350 SCF= 18 NormRD= 0.000000001495 Uele= -64.009114610590 2351 SCF= 19 NormRD= 0.000000000484 Uele= -64.009114613821 2352 SCF= 20 NormRD= 0.000000000188 Uele= -64.009114613213 2353 2354******************************************************* 2355 Total energy (Hartree) at MD =30 2356******************************************************* 2357 2358 Uele. -64.009114613213 2359 2360 Ukin. 164.820095741080 2361 UH0. -1127.419651155106 2362 UH1. 0.939337009649 2363 Una. -178.620688015738 2364 Unl. 26.563003232513 2365 Uxc0. -32.421646073950 2366 Uxc1. -32.421646073950 2367 Ucore. 947.236877694761 2368 Uhub. 0.000000000000 2369 Ucs. 0.000000000000 2370 Uzs. 0.000000000000 2371 Uzo. 0.000000000000 2372 Uef. 0.000000000000 2373 UvdW 0.000000000000 2374 Utot. -231.324317640741 2375 2376 Note: 2377 2378 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2379 2380 Uene: band energy 2381 Ukin: kinetic energy 2382 UH0: electric part of screened Coulomb energy 2383 UH1: difference electron-electron Coulomb energy 2384 Una: neutral atom potential energy 2385 Unl: non-local potential energy 2386 Uxc0: exchange-correlation energy for alpha spin 2387 Uxc1: exchange-correlation energy for beta spin 2388 Ucore: core-core Coulomb energy 2389 Uhub: LDA+U energy 2390 Ucs: constraint energy for spin orientation 2391 Uzs: Zeeman term for spin magnetic moment 2392 Uzo: Zeeman term for orbital magnetic moment 2393 Uef: electric energy by electric field 2394 UvdW: semi-empirical vdW energy 2395 2396 (see also PRB 72, 045121(2005) for the energy contributions) 2397 2398 2399 2400 Chemical potential (Hartree) -0.175781250000 2401 2402*********************************************************** 2403*********************************************************** 2404 SCF history at MD=31 2405*********************************************************** 2406*********************************************************** 2407 2408 SCF= 1 NormRD= 1.000000000000 Uele= -64.010197081059 2409 SCF= 2 NormRD= 0.097534409856 Uele= -64.022960302607 2410 SCF= 3 NormRD= 0.077162526078 Uele= -64.029299198617 2411 SCF= 4 NormRD= 0.023353522991 Uele= -64.024025167233 2412 SCF= 5 NormRD= 0.009934655755 Uele= -64.033534396805 2413 SCF= 6 NormRD= 0.001377795949 Uele= -64.033122570129 2414 SCF= 7 NormRD= 0.000610311832 Uele= -64.033760359549 2415 SCF= 8 NormRD= 0.000366735875 Uele= -64.033108760814 2416 SCF= 9 NormRD= 0.000112175811 Uele= -64.033022299433 2417 SCF= 10 NormRD= 0.000045985517 Uele= -64.033047794951 2418 SCF= 11 NormRD= 0.000007976101 Uele= -64.033061337984 2419 SCF= 12 NormRD= 0.000004730946 Uele= -64.033062475618 2420 SCF= 13 NormRD= 0.000000753206 Uele= -64.033060475687 2421 SCF= 14 NormRD= 0.000000269840 Uele= -64.033059384171 2422 SCF= 15 NormRD= 0.000000084834 Uele= -64.033059744268 2423 SCF= 16 NormRD= 0.000000026486 Uele= -64.033059791747 2424 SCF= 17 NormRD= 0.000000006881 Uele= -64.033059790362 2425 SCF= 18 NormRD= 0.000000002259 Uele= -64.033059783176 2426 SCF= 19 NormRD= 0.000000000947 Uele= -64.033059783226 2427 2428******************************************************* 2429 Total energy (Hartree) at MD =31 2430******************************************************* 2431 2432 Uele. -64.033059783226 2433 2434 Ukin. 164.813466079846 2435 UH0. -1128.352144712336 2436 UH1. 0.935857324751 2437 Una. -178.589390024881 2438 Unl. 26.561605080351 2439 Uxc0. -32.421212673214 2440 Uxc1. -32.421212673214 2441 Ucore. 948.147603553407 2442 Uhub. 0.000000000000 2443 Ucs. 0.000000000000 2444 Uzs. 0.000000000000 2445 Uzo. 0.000000000000 2446 Uef. 0.000000000000 2447 UvdW 0.000000000000 2448 Utot. -231.325428045291 2449 2450 Note: 2451 2452 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2453 2454 Uene: band energy 2455 Ukin: kinetic energy 2456 UH0: electric part of screened Coulomb energy 2457 UH1: difference electron-electron Coulomb energy 2458 Una: neutral atom potential energy 2459 Unl: non-local potential energy 2460 Uxc0: exchange-correlation energy for alpha spin 2461 Uxc1: exchange-correlation energy for beta spin 2462 Ucore: core-core Coulomb energy 2463 Uhub: LDA+U energy 2464 Ucs: constraint energy for spin orientation 2465 Uzs: Zeeman term for spin magnetic moment 2466 Uzo: Zeeman term for orbital magnetic moment 2467 Uef: electric energy by electric field 2468 UvdW: semi-empirical vdW energy 2469 2470 (see also PRB 72, 045121(2005) for the energy contributions) 2471 2472 2473 2474 Chemical potential (Hartree) -0.175781250000 2475 2476*********************************************************** 2477*********************************************************** 2478 SCF history at MD=32 2479*********************************************************** 2480*********************************************************** 2481 2482 SCF= 1 NormRD= 1.000000000000 Uele= -64.055213368122 2483 SCF= 2 NormRD= 0.108557833933 Uele= -64.057742806172 2484 SCF= 3 NormRD= 0.085475408653 Uele= -64.057461562679 2485 SCF= 4 NormRD= 0.067931490459 Uele= -64.056375599711 2486 SCF= 5 NormRD= 0.004041087978 Uele= -64.042891973237 2487 SCF= 6 NormRD= 0.002313734134 Uele= -64.041888492510 2488 SCF= 7 NormRD= 0.000623841292 Uele= -64.042244804365 2489 SCF= 8 NormRD= 0.000502861202 Uele= -64.041074658346 2490 SCF= 9 NormRD= 0.000191266021 Uele= -64.041167075728 2491 SCF= 10 NormRD= 0.000079951198 Uele= -64.041189567631 2492 SCF= 11 NormRD= 0.000011269384 Uele= -64.041211878149 2493 SCF= 12 NormRD= 0.000005195701 Uele= -64.041199375469 2494 SCF= 13 NormRD= 0.000001570922 Uele= -64.041197907949 2495 SCF= 14 NormRD= 0.000000564427 Uele= -64.041198614073 2496 SCF= 15 NormRD= 0.000000168822 Uele= -64.041198602438 2497 SCF= 16 NormRD= 0.000000035869 Uele= -64.041198632875 2498 SCF= 17 NormRD= 0.000000008623 Uele= -64.041198583166 2499 SCF= 18 NormRD= 0.000000002925 Uele= -64.041198582399 2500 2501******************************************************* 2502 Total energy (Hartree) at MD =32 2503******************************************************* 2504 2505 Uele. -64.041198582399 2506 2507 Ukin. 164.833359424243 2508 UH0. -1128.050826056502 2509 UH1. 0.938312454816 2510 Una. -178.658584039586 2511 Unl. 26.573788761021 2512 Uxc0. -32.424001296428 2513 Uxc1. -32.424001296428 2514 Ucore. 947.886150787890 2515 Uhub. 0.000000000000 2516 Ucs. 0.000000000000 2517 Uzs. 0.000000000000 2518 Uzo. 0.000000000000 2519 Uef. 0.000000000000 2520 UvdW 0.000000000000 2521 Utot. -231.325801260974 2522 2523 Note: 2524 2525 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2526 2527 Uene: band energy 2528 Ukin: kinetic energy 2529 UH0: electric part of screened Coulomb energy 2530 UH1: difference electron-electron Coulomb energy 2531 Una: neutral atom potential energy 2532 Unl: non-local potential energy 2533 Uxc0: exchange-correlation energy for alpha spin 2534 Uxc1: exchange-correlation energy for beta spin 2535 Ucore: core-core Coulomb energy 2536 Uhub: LDA+U energy 2537 Ucs: constraint energy for spin orientation 2538 Uzs: Zeeman term for spin magnetic moment 2539 Uzo: Zeeman term for orbital magnetic moment 2540 Uef: electric energy by electric field 2541 UvdW: semi-empirical vdW energy 2542 2543 (see also PRB 72, 045121(2005) for the energy contributions) 2544 2545 2546 2547 Chemical potential (Hartree) -0.175781250000 2548 2549*********************************************************** 2550*********************************************************** 2551 SCF history at MD=33 2552*********************************************************** 2553*********************************************************** 2554 2555 SCF= 1 NormRD= 1.000000000000 Uele= -64.032457297387 2556 SCF= 2 NormRD= 0.043328670940 Uele= -64.030692545231 2557 SCF= 3 NormRD= 0.033902638085 Uele= -64.029831284681 2558 SCF= 4 NormRD= 0.014146182740 Uele= -64.036382162630 2559 SCF= 5 NormRD= 0.004813465031 Uele= -64.029208837755 2560 SCF= 6 NormRD= 0.001126244188 Uele= -64.028325935907 2561 SCF= 7 NormRD= 0.000345471284 Uele= -64.027833655634 2562 SCF= 8 NormRD= 0.000122073745 Uele= -64.027973257679 2563 SCF= 9 NormRD= 0.000083994747 Uele= -64.027973717247 2564 SCF= 10 NormRD= 0.000029814434 Uele= -64.027930468801 2565 SCF= 11 NormRD= 0.000006958140 Uele= -64.027916400353 2566 SCF= 12 NormRD= 0.000001380951 Uele= -64.027925225366 2567 SCF= 13 NormRD= 0.000000569790 Uele= -64.027927469745 2568 SCF= 14 NormRD= 0.000000184887 Uele= -64.027926637621 2569 SCF= 15 NormRD= 0.000000036373 Uele= -64.027926454549 2570 SCF= 16 NormRD= 0.000000017349 Uele= -64.027926449899 2571 SCF= 17 NormRD= 0.000000004114 Uele= -64.027926451500 2572 SCF= 18 NormRD= 0.000000001363 Uele= -64.027926457062 2573 SCF= 19 NormRD= 0.000000000342 Uele= -64.027926454589 2574 SCF= 20 NormRD= 0.000000000141 Uele= -64.027926454773 2575 2576******************************************************* 2577 Total energy (Hartree) at MD =33 2578******************************************************* 2579 2580 Uele. -64.027926454773 2581 2582 Ukin. 164.835598101460 2583 UH0. -1128.231016359543 2584 UH1. 0.937959807665 2585 Una. -178.656034391809 2586 Unl. 26.573476767174 2587 Uxc0. -32.423944663204 2588 Uxc1. -32.423944663204 2589 Ucore. 948.061664614180 2590 Uhub. 0.000000000000 2591 Ucs. 0.000000000000 2592 Uzs. 0.000000000000 2593 Uzo. 0.000000000000 2594 Uef. 0.000000000000 2595 UvdW 0.000000000000 2596 Utot. -231.326240787281 2597 2598 Note: 2599 2600 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2601 2602 Uene: band energy 2603 Ukin: kinetic energy 2604 UH0: electric part of screened Coulomb energy 2605 UH1: difference electron-electron Coulomb energy 2606 Una: neutral atom potential energy 2607 Unl: non-local potential energy 2608 Uxc0: exchange-correlation energy for alpha spin 2609 Uxc1: exchange-correlation energy for beta spin 2610 Ucore: core-core Coulomb energy 2611 Uhub: LDA+U energy 2612 Ucs: constraint energy for spin orientation 2613 Uzs: Zeeman term for spin magnetic moment 2614 Uzo: Zeeman term for orbital magnetic moment 2615 Uef: electric energy by electric field 2616 UvdW: semi-empirical vdW energy 2617 2618 (see also PRB 72, 045121(2005) for the energy contributions) 2619 2620 2621 2622 Chemical potential (Hartree) -0.175781250000 2623 2624*********************************************************** 2625*********************************************************** 2626 SCF history at MD=34 2627*********************************************************** 2628*********************************************************** 2629 2630 SCF= 1 NormRD= 1.000000000000 Uele= -63.978898756334 2631 SCF= 2 NormRD= 0.062769793879 Uele= -63.979028381287 2632 SCF= 3 NormRD= 0.049424305557 Uele= -63.979758154891 2633 SCF= 4 NormRD= 0.021378817958 Uele= -63.994244339430 2634 SCF= 5 NormRD= 0.005961608443 Uele= -63.985543913814 2635 SCF= 6 NormRD= 0.001690344918 Uele= -63.984073442235 2636 SCF= 7 NormRD= 0.000510095590 Uele= -63.984389363623 2637 SCF= 8 NormRD= 0.000247144053 Uele= -63.984475936813 2638 SCF= 9 NormRD= 0.000130517061 Uele= -63.984492077799 2639 SCF= 10 NormRD= 0.000032415880 Uele= -63.984439243660 2640 SCF= 11 NormRD= 0.000009906189 Uele= -63.984415334632 2641 SCF= 12 NormRD= 0.000003137911 Uele= -63.984430601528 2642 SCF= 13 NormRD= 0.000001240102 Uele= -63.984431982173 2643 SCF= 14 NormRD= 0.000000280267 Uele= -63.984431420492 2644 SCF= 15 NormRD= 0.000000069587 Uele= -63.984431058389 2645 SCF= 16 NormRD= 0.000000029467 Uele= -63.984431045274 2646 SCF= 17 NormRD= 0.000000005666 Uele= -63.984431062909 2647 SCF= 18 NormRD= 0.000000001766 Uele= -63.984431069056 2648 SCF= 19 NormRD= 0.000000000367 Uele= -63.984431065445 2649 SCF= 20 NormRD= 0.000000000184 Uele= -63.984431065741 2650 2651******************************************************* 2652 Total energy (Hartree) at MD =34 2653******************************************************* 2654 2655 Uele. -63.984431065741 2656 2657 Ukin. 164.827081841868 2658 UH0. -1130.453823338328 2659 UH1. 0.937000075947 2660 Una. -178.621331474046 2661 Unl. 26.567847645596 2662 Uxc0. -32.421909565305 2663 Uxc1. -32.421909565305 2664 Ucore. 950.259955751616 2665 Uhub. 0.000000000000 2666 Ucs. 0.000000000000 2667 Uzs. 0.000000000000 2668 Uzo. 0.000000000000 2669 Uef. 0.000000000000 2670 UvdW 0.000000000000 2671 Utot. -231.327088627957 2672 2673 Note: 2674 2675 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2676 2677 Uene: band energy 2678 Ukin: kinetic energy 2679 UH0: electric part of screened Coulomb energy 2680 UH1: difference electron-electron Coulomb energy 2681 Una: neutral atom potential energy 2682 Unl: non-local potential energy 2683 Uxc0: exchange-correlation energy for alpha spin 2684 Uxc1: exchange-correlation energy for beta spin 2685 Ucore: core-core Coulomb energy 2686 Uhub: LDA+U energy 2687 Ucs: constraint energy for spin orientation 2688 Uzs: Zeeman term for spin magnetic moment 2689 Uzo: Zeeman term for orbital magnetic moment 2690 Uef: electric energy by electric field 2691 UvdW: semi-empirical vdW energy 2692 2693 (see also PRB 72, 045121(2005) for the energy contributions) 2694 2695 2696 2697 Chemical potential (Hartree) -0.175781250000 2698 2699*********************************************************** 2700*********************************************************** 2701 SCF history at MD=35 2702*********************************************************** 2703*********************************************************** 2704 2705 SCF= 1 NormRD= 1.000000000000 Uele= -63.992132297277 2706 SCF= 2 NormRD= 0.059773227281 Uele= -63.986867787805 2707 SCF= 3 NormRD= 0.047180836392 Uele= -63.983654224684 2708 SCF= 4 NormRD= 0.022276466595 Uele= -63.976875855468 2709 SCF= 5 NormRD= 0.007923938412 Uele= -63.979008279308 2710 SCF= 6 NormRD= 0.000992897493 Uele= -63.976252077661 2711 SCF= 7 NormRD= 0.000654700154 Uele= -63.975665682772 2712 SCF= 8 NormRD= 0.000122816573 Uele= -63.975862122057 2713 SCF= 9 NormRD= 0.000100265785 Uele= -63.975899135654 2714 SCF= 10 NormRD= 0.000028954677 Uele= -63.975914268542 2715 SCF= 11 NormRD= 0.000006439513 Uele= -63.975900273167 2716 SCF= 12 NormRD= 0.000003162882 Uele= -63.975895711383 2717 SCF= 13 NormRD= 0.000000607128 Uele= -63.975895358059 2718 SCF= 14 NormRD= 0.000000299183 Uele= -63.975896817449 2719 SCF= 15 NormRD= 0.000000063756 Uele= -63.975896520031 2720 SCF= 16 NormRD= 0.000000020367 Uele= -63.975896432321 2721 SCF= 17 NormRD= 0.000000005785 Uele= -63.975896460160 2722 SCF= 18 NormRD= 0.000000001718 Uele= -63.975896463169 2723 SCF= 19 NormRD= 0.000000000508 Uele= -63.975896461503 2724 SCF= 20 NormRD= 0.000000000131 Uele= -63.975896461279 2725 2726******************************************************* 2727 Total energy (Hartree) at MD =35 2728******************************************************* 2729 2730 Uele. -63.975896461279 2731 2732 Ukin. 164.830049187779 2733 UH0. -1130.131873026000 2734 UH1. 0.938108257682 2735 Una. -178.635847235860 2736 Unl. 26.568100229659 2737 Uxc0. -32.422020943411 2738 Uxc1. -32.422020943411 2739 Ucore. 949.947884465880 2740 Uhub. 0.000000000000 2741 Ucs. 0.000000000000 2742 Uzs. 0.000000000000 2743 Uzo. 0.000000000000 2744 Uef. 0.000000000000 2745 UvdW 0.000000000000 2746 Utot. -231.327620007682 2747 2748 Note: 2749 2750 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2751 2752 Uene: band energy 2753 Ukin: kinetic energy 2754 UH0: electric part of screened Coulomb energy 2755 UH1: difference electron-electron Coulomb energy 2756 Una: neutral atom potential energy 2757 Unl: non-local potential energy 2758 Uxc0: exchange-correlation energy for alpha spin 2759 Uxc1: exchange-correlation energy for beta spin 2760 Ucore: core-core Coulomb energy 2761 Uhub: LDA+U energy 2762 Ucs: constraint energy for spin orientation 2763 Uzs: Zeeman term for spin magnetic moment 2764 Uzo: Zeeman term for orbital magnetic moment 2765 Uef: electric energy by electric field 2766 UvdW: semi-empirical vdW energy 2767 2768 (see also PRB 72, 045121(2005) for the energy contributions) 2769 2770 2771 2772 Chemical potential (Hartree) -0.175781250000 2773 2774*********************************************************** 2775*********************************************************** 2776 SCF history at MD=36 2777*********************************************************** 2778*********************************************************** 2779 2780 SCF= 1 NormRD= 1.000000000000 Uele= -63.945698356753 2781 SCF= 2 NormRD= 0.031079617809 Uele= -63.949731995875 2782 SCF= 3 NormRD= 0.024066376015 Uele= -63.952140573831 2783 SCF= 4 NormRD= 0.008060965807 Uele= -63.952427858559 2784 SCF= 5 NormRD= 0.003364219316 Uele= -63.956866196526 2785 SCF= 6 NormRD= 0.001095554290 Uele= -63.957668206463 2786 SCF= 7 NormRD= 0.000421983544 Uele= -63.957839819240 2787 SCF= 8 NormRD= 0.000164344741 Uele= -63.957855241987 2788 SCF= 9 NormRD= 0.000084948222 Uele= -63.957786601129 2789 SCF= 10 NormRD= 0.000026391992 Uele= -63.957813423866 2790 SCF= 11 NormRD= 0.000003858322 Uele= -63.957828806736 2791 SCF= 12 NormRD= 0.000002606233 Uele= -63.957823687848 2792 SCF= 13 NormRD= 0.000000512736 Uele= -63.957824406681 2793 SCF= 14 NormRD= 0.000000201366 Uele= -63.957824742238 2794 SCF= 15 NormRD= 0.000000053901 Uele= -63.957824751394 2795 SCF= 16 NormRD= 0.000000017022 Uele= -63.957824737884 2796 SCF= 17 NormRD= 0.000000002764 Uele= -63.957824737792 2797 2798******************************************************* 2799 Total energy (Hartree) at MD =36 2800******************************************************* 2801 2802 Uele. -63.957824737792 2803 2804 Ukin. 164.817184722591 2805 UH0. -1130.011085033848 2806 UH1. 0.938236346898 2807 Una. -178.617043496050 2808 Unl. 26.567666857230 2809 Uxc0. -32.420310302949 2810 Uxc1. -32.420310302949 2811 Ucore. 949.817725075128 2812 Uhub. 0.000000000000 2813 Ucs. 0.000000000000 2814 Uzs. 0.000000000000 2815 Uzo. 0.000000000000 2816 Uef. 0.000000000000 2817 UvdW 0.000000000000 2818 Utot. -231.327936133949 2819 2820 Note: 2821 2822 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2823 2824 Uene: band energy 2825 Ukin: kinetic energy 2826 UH0: electric part of screened Coulomb energy 2827 UH1: difference electron-electron Coulomb energy 2828 Una: neutral atom potential energy 2829 Unl: non-local potential energy 2830 Uxc0: exchange-correlation energy for alpha spin 2831 Uxc1: exchange-correlation energy for beta spin 2832 Ucore: core-core Coulomb energy 2833 Uhub: LDA+U energy 2834 Ucs: constraint energy for spin orientation 2835 Uzs: Zeeman term for spin magnetic moment 2836 Uzo: Zeeman term for orbital magnetic moment 2837 Uef: electric energy by electric field 2838 UvdW: semi-empirical vdW energy 2839 2840 (see also PRB 72, 045121(2005) for the energy contributions) 2841 2842 2843 2844 Chemical potential (Hartree) -0.175781250000 2845 2846*********************************************************** 2847*********************************************************** 2848 SCF history at MD=37 2849*********************************************************** 2850*********************************************************** 2851 2852 SCF= 1 NormRD= 1.000000000000 Uele= -63.936190993640 2853 SCF= 2 NormRD= 0.028270211998 Uele= -63.933057603719 2854 SCF= 3 NormRD= 0.022392082517 Uele= -63.930813828960 2855 SCF= 4 NormRD= 0.007095509345 Uele= -63.925398752775 2856 SCF= 5 NormRD= 0.002674990882 Uele= -63.922935168368 2857 SCF= 6 NormRD= 0.000924782308 Uele= -63.921672513517 2858 SCF= 7 NormRD= 0.000283270753 Uele= -63.921519773244 2859 SCF= 8 NormRD= 0.000142310338 Uele= -63.921593491274 2860 SCF= 9 NormRD= 0.000067461620 Uele= -63.921628010330 2861 SCF= 10 NormRD= 0.000021162093 Uele= -63.921587410976 2862 SCF= 11 NormRD= 0.000002530136 Uele= -63.921592008735 2863 SCF= 12 NormRD= 0.000001947164 Uele= -63.921594817012 2864 SCF= 13 NormRD= 0.000000396275 Uele= -63.921593784591 2865 SCF= 14 NormRD= 0.000000115934 Uele= -63.921593558889 2866 SCF= 15 NormRD= 0.000000032959 Uele= -63.921593576031 2867 SCF= 16 NormRD= 0.000000012110 Uele= -63.921593594468 2868 SCF= 17 NormRD= 0.000000002016 Uele= -63.921593585476 2869 SCF= 18 NormRD= 0.000000000535 Uele= -63.921593585607 2870 2871******************************************************* 2872 Total energy (Hartree) at MD =37 2873******************************************************* 2874 2875 Uele. -63.921593585607 2876 2877 Ukin. 164.795693985637 2878 UH0. -1130.123082428842 2879 UH1. 0.937658677108 2880 Una. -178.575540563295 2881 Unl. 26.566826812545 2882 Uxc0. -32.417461172943 2883 Uxc1. -32.417461172943 2884 Ucore. 949.905080711138 2885 Uhub. 0.000000000000 2886 Ucs. 0.000000000000 2887 Uzs. 0.000000000000 2888 Uzo. 0.000000000000 2889 Uef. 0.000000000000 2890 UvdW 0.000000000000 2891 Utot. -231.328285151596 2892 2893 Note: 2894 2895 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2896 2897 Uene: band energy 2898 Ukin: kinetic energy 2899 UH0: electric part of screened Coulomb energy 2900 UH1: difference electron-electron Coulomb energy 2901 Una: neutral atom potential energy 2902 Unl: non-local potential energy 2903 Uxc0: exchange-correlation energy for alpha spin 2904 Uxc1: exchange-correlation energy for beta spin 2905 Ucore: core-core Coulomb energy 2906 Uhub: LDA+U energy 2907 Ucs: constraint energy for spin orientation 2908 Uzs: Zeeman term for spin magnetic moment 2909 Uzo: Zeeman term for orbital magnetic moment 2910 Uef: electric energy by electric field 2911 UvdW: semi-empirical vdW energy 2912 2913 (see also PRB 72, 045121(2005) for the energy contributions) 2914 2915 2916 2917 Chemical potential (Hartree) -0.175781250000 2918 2919*********************************************************** 2920*********************************************************** 2921 SCF history at MD=38 2922*********************************************************** 2923*********************************************************** 2924 2925 SCF= 1 NormRD= 1.000000000000 Uele= -63.922915734985 2926 SCF= 2 NormRD= 0.031994373366 Uele= -63.918501727531 2927 SCF= 3 NormRD= 0.025195606661 Uele= -63.915377855538 2928 SCF= 4 NormRD= 0.006252768773 Uele= -63.904125339614 2929 SCF= 5 NormRD= 0.003369686488 Uele= -63.905210687407 2930 SCF= 6 NormRD= 0.001036891233 Uele= -63.903642957093 2931 SCF= 7 NormRD= 0.000275566457 Uele= -63.903320262116 2932 SCF= 8 NormRD= 0.000165772812 Uele= -63.903403914938 2933 SCF= 9 NormRD= 0.000069630836 Uele= -63.903413948174 2934 SCF= 10 NormRD= 0.000027093015 Uele= -63.903414062466 2935 SCF= 11 NormRD= 0.000003834450 Uele= -63.903411324725 2936 SCF= 12 NormRD= 0.000001449558 Uele= -63.903405575329 2937 SCF= 13 NormRD= 0.000000757289 Uele= -63.903405579072 2938 SCF= 14 NormRD= 0.000000143757 Uele= -63.903405908228 2939 SCF= 15 NormRD= 0.000000052238 Uele= -63.903406061637 2940 SCF= 16 NormRD= 0.000000014111 Uele= -63.903405993294 2941 SCF= 17 NormRD= 0.000000002884 Uele= -63.903405995436 2942 SCF= 18 NormRD= 0.000000001193 Uele= -63.903405996106 2943 2944******************************************************* 2945 Total energy (Hartree) at MD =38 2946******************************************************* 2947 2948 Uele. -63.903405996106 2949 2950 Ukin. 164.802829410034 2951 UH0. -1130.104907164088 2952 UH1. 0.938305558844 2953 Una. -178.590369544212 2954 Unl. 26.568371596317 2955 Uxc0. -32.418053604959 2956 Uxc1. -32.418053604959 2957 Ucore. 949.893308321335 2958 Uhub. 0.000000000000 2959 Ucs. 0.000000000000 2960 Uzs. 0.000000000000 2961 Uzo. 0.000000000000 2962 Uef. 0.000000000000 2963 UvdW 0.000000000000 2964 Utot. -231.328569031689 2965 2966 Note: 2967 2968 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2969 2970 Uene: band energy 2971 Ukin: kinetic energy 2972 UH0: electric part of screened Coulomb energy 2973 UH1: difference electron-electron Coulomb energy 2974 Una: neutral atom potential energy 2975 Unl: non-local potential energy 2976 Uxc0: exchange-correlation energy for alpha spin 2977 Uxc1: exchange-correlation energy for beta spin 2978 Ucore: core-core Coulomb energy 2979 Uhub: LDA+U energy 2980 Ucs: constraint energy for spin orientation 2981 Uzs: Zeeman term for spin magnetic moment 2982 Uzo: Zeeman term for orbital magnetic moment 2983 Uef: electric energy by electric field 2984 UvdW: semi-empirical vdW energy 2985 2986 (see also PRB 72, 045121(2005) for the energy contributions) 2987 2988 2989 2990 Chemical potential (Hartree) -0.175781250000 2991 2992*********************************************************** 2993*********************************************************** 2994 SCF history at MD=39 2995*********************************************************** 2996*********************************************************** 2997 2998 SCF= 1 NormRD= 1.000000000000 Uele= -63.890564968011 2999 SCF= 2 NormRD= 0.018361948098 Uele= -63.890008757601 3000 SCF= 3 NormRD= 0.014391809058 Uele= -63.889575560115 3001 SCF= 4 NormRD= 0.004653301278 Uele= -63.888685473798 3002 SCF= 5 NormRD= 0.002051784232 Uele= -63.888217949669 3003 SCF= 6 NormRD= 0.000622960114 Uele= -63.888747186881 3004 SCF= 7 NormRD= 0.000265432724 Uele= -63.888347953541 3005 SCF= 8 NormRD= 0.000123360216 Uele= -63.888465890127 3006 SCF= 9 NormRD= 0.000036979589 Uele= -63.888486192966 3007 SCF= 10 NormRD= 0.000018106900 Uele= -63.888472741984 3008 SCF= 11 NormRD= 0.000002338922 Uele= -63.888476108988 3009 SCF= 12 NormRD= 0.000001461443 Uele= -63.888477421771 3010 SCF= 13 NormRD= 0.000000338190 Uele= -63.888476314224 3011 SCF= 14 NormRD= 0.000000122833 Uele= -63.888476168179 3012 SCF= 15 NormRD= 0.000000034942 Uele= -63.888476356320 3013 SCF= 16 NormRD= 0.000000010969 Uele= -63.888476335777 3014 SCF= 17 NormRD= 0.000000001956 Uele= -63.888476329120 3015 SCF= 18 NormRD= 0.000000000754 Uele= -63.888476330621 3016 SCF= 19 NormRD= 0.000000000276 Uele= -63.888476330583 3017 3018******************************************************* 3019 Total energy (Hartree) at MD =39 3020******************************************************* 3021 3022 Uele. -63.888476330583 3023 3024 Ukin. 164.820819577093 3025 UH0. -1130.100648469980 3026 UH1. 0.938995691689 3027 Una. -178.618369507264 3028 Unl. 26.568690364565 3029 Uxc0. -32.419662881758 3030 Uxc1. -32.419662881758 3031 Ucore. 949.901008049333 3032 Uhub. 0.000000000000 3033 Ucs. 0.000000000000 3034 Uzs. 0.000000000000 3035 Uzo. 0.000000000000 3036 Uef. 0.000000000000 3037 UvdW 0.000000000000 3038 Utot. -231.328830058079 3039 3040 Note: 3041 3042 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3043 3044 Uene: band energy 3045 Ukin: kinetic energy 3046 UH0: electric part of screened Coulomb energy 3047 UH1: difference electron-electron Coulomb energy 3048 Una: neutral atom potential energy 3049 Unl: non-local potential energy 3050 Uxc0: exchange-correlation energy for alpha spin 3051 Uxc1: exchange-correlation energy for beta spin 3052 Ucore: core-core Coulomb energy 3053 Uhub: LDA+U energy 3054 Ucs: constraint energy for spin orientation 3055 Uzs: Zeeman term for spin magnetic moment 3056 Uzo: Zeeman term for orbital magnetic moment 3057 Uef: electric energy by electric field 3058 UvdW: semi-empirical vdW energy 3059 3060 (see also PRB 72, 045121(2005) for the energy contributions) 3061 3062 3063 3064 Chemical potential (Hartree) -0.175781250000 3065 3066*********************************************************** 3067*********************************************************** 3068 SCF history at MD=40 3069*********************************************************** 3070*********************************************************** 3071 3072 SCF= 1 NormRD= 1.000000000000 Uele= -63.846552766895 3073 SCF= 2 NormRD= 0.028600465187 Uele= -63.852598971546 3074 SCF= 3 NormRD= 0.022600261869 Uele= -63.856501360707 3075 SCF= 4 NormRD= 0.008190212842 Uele= -63.866540318039 3076 SCF= 5 NormRD= 0.004105536169 Uele= -63.866463161643 3077 SCF= 6 NormRD= 0.000653869633 Uele= -63.868920717835 3078 SCF= 7 NormRD= 0.000438344969 Uele= -63.869313989683 3079 SCF= 8 NormRD= 0.000195588577 Uele= -63.869238360845 3080 SCF= 9 NormRD= 0.000051556246 Uele= -63.869183547317 3081 SCF= 10 NormRD= 0.000019939818 Uele= -63.869159631867 3082 SCF= 11 NormRD= 0.000004526965 Uele= -63.869173588216 3083 SCF= 12 NormRD= 0.000001901547 Uele= -63.869181136564 3084 SCF= 13 NormRD= 0.000000585357 Uele= -63.869180136103 3085 SCF= 14 NormRD= 0.000000108309 Uele= -63.869179326334 3086 SCF= 15 NormRD= 0.000000039582 Uele= -63.869179458520 3087 SCF= 16 NormRD= 0.000000016240 Uele= -63.869179454212 3088 SCF= 17 NormRD= 0.000000003482 Uele= -63.869179457340 3089 SCF= 18 NormRD= 0.000000001527 Uele= -63.869179454740 3090 SCF= 19 NormRD= 0.000000000369 Uele= -63.869179455425 3091 3092******************************************************* 3093 Total energy (Hartree) at MD =40 3094******************************************************* 3095 3096 Uele. -63.869179455425 3097 3098 Ukin. 164.816424244675 3099 UH0. -1130.149190420777 3100 UH1. 0.938810922879 3101 Una. -178.604410558361 3102 Unl. 26.567227666164 3103 Uxc0. -32.418699821890 3104 Uxc1. -32.418699821890 3105 Ucore. 949.939544766039 3106 Uhub. 0.000000000000 3107 Ucs. 0.000000000000 3108 Uzs. 0.000000000000 3109 Uzo. 0.000000000000 3110 Uef. 0.000000000000 3111 UvdW 0.000000000000 3112 Utot. -231.328993023162 3113 3114 Note: 3115 3116 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3117 3118 Uene: band energy 3119 Ukin: kinetic energy 3120 UH0: electric part of screened Coulomb energy 3121 UH1: difference electron-electron Coulomb energy 3122 Una: neutral atom potential energy 3123 Unl: non-local potential energy 3124 Uxc0: exchange-correlation energy for alpha spin 3125 Uxc1: exchange-correlation energy for beta spin 3126 Ucore: core-core Coulomb energy 3127 Uhub: LDA+U energy 3128 Ucs: constraint energy for spin orientation 3129 Uzs: Zeeman term for spin magnetic moment 3130 Uzo: Zeeman term for orbital magnetic moment 3131 Uef: electric energy by electric field 3132 UvdW: semi-empirical vdW energy 3133 3134 (see also PRB 72, 045121(2005) for the energy contributions) 3135 3136 3137 3138 Chemical potential (Hartree) -0.175781250000 3139 3140*********************************************************** 3141*********************************************************** 3142 SCF history at MD=41 3143*********************************************************** 3144*********************************************************** 3145 3146 SCF= 1 NormRD= 1.000000000000 Uele= -63.848999500657 3147 SCF= 2 NormRD= 0.042043910995 Uele= -63.853550439449 3148 SCF= 3 NormRD= 0.033160365704 Uele= -63.856605601080 3149 SCF= 4 NormRD= 0.010161986171 Uele= -63.866399568284 3150 SCF= 5 NormRD= 0.003540699255 Uele= -63.868630275898 3151 SCF= 6 NormRD= 0.001731252156 Uele= -63.869876432142 3152 SCF= 7 NormRD= 0.000368982051 Uele= -63.869945577889 3153 SCF= 8 NormRD= 0.000256242849 Uele= -63.869965968455 3154 SCF= 9 NormRD= 0.000080935493 Uele= -63.870047573656 3155 SCF= 10 NormRD= 0.000035567320 Uele= -63.870017719924 3156 SCF= 11 NormRD= 0.000004339900 Uele= -63.870021660665 3157 SCF= 12 NormRD= 0.000002597171 Uele= -63.870028713797 3158 SCF= 13 NormRD= 0.000000786697 Uele= -63.870028302621 3159 SCF= 14 NormRD= 0.000000188902 Uele= -63.870026927247 3160 SCF= 15 NormRD= 0.000000059478 Uele= -63.870027071514 3161 SCF= 16 NormRD= 0.000000018117 Uele= -63.870027132513 3162 SCF= 17 NormRD= 0.000000004232 Uele= -63.870027144188 3163 SCF= 18 NormRD= 0.000000001184 Uele= -63.870027137779 3164 SCF= 19 NormRD= 0.000000000427 Uele= -63.870027137386 3165 3166******************************************************* 3167 Total energy (Hartree) at MD =41 3168******************************************************* 3169 3170 Uele. -63.870027137386 3171 3172 Ukin. 164.819973043302 3173 UH0. -1130.115286770892 3174 UH1. 0.938984515362 3175 Una. -178.611464014532 3176 Unl. 26.567901512960 3177 Uxc0. -32.418973351675 3178 Uxc1. -32.418973351675 3179 Ucore. 949.908620033780 3180 Uhub. 0.000000000000 3181 Ucs. 0.000000000000 3182 Uzs. 0.000000000000 3183 Uzo. 0.000000000000 3184 Uef. 0.000000000000 3185 UvdW 0.000000000000 3186 Utot. -231.329218383370 3187 3188 Note: 3189 3190 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3191 3192 Uene: band energy 3193 Ukin: kinetic energy 3194 UH0: electric part of screened Coulomb energy 3195 UH1: difference electron-electron Coulomb energy 3196 Una: neutral atom potential energy 3197 Unl: non-local potential energy 3198 Uxc0: exchange-correlation energy for alpha spin 3199 Uxc1: exchange-correlation energy for beta spin 3200 Ucore: core-core Coulomb energy 3201 Uhub: LDA+U energy 3202 Ucs: constraint energy for spin orientation 3203 Uzs: Zeeman term for spin magnetic moment 3204 Uzo: Zeeman term for orbital magnetic moment 3205 Uef: electric energy by electric field 3206 UvdW: semi-empirical vdW energy 3207 3208 (see also PRB 72, 045121(2005) for the energy contributions) 3209 3210 3211 3212 Chemical potential (Hartree) -0.175781250000 3213 3214*********************************************************** 3215*********************************************************** 3216 SCF history at MD=42 3217*********************************************************** 3218*********************************************************** 3219 3220 SCF= 1 NormRD= 1.000000000000 Uele= -63.840397826048 3221 SCF= 2 NormRD= 0.038657408276 Uele= -63.847604218580 3222 SCF= 3 NormRD= 0.029929008447 Uele= -63.851860542346 3223 SCF= 4 NormRD= 0.017040976722 Uele= -63.860490076072 3224 SCF= 5 NormRD= 0.004808858231 Uele= -63.864263320182 3225 SCF= 6 NormRD= 0.001196882564 Uele= -63.864496787893 3226 SCF= 7 NormRD= 0.000553810700 Uele= -63.865483813176 3227 SCF= 8 NormRD= 0.000204517935 Uele= -63.865219253968 3228 SCF= 9 NormRD= 0.000107440334 Uele= -63.865185503271 3229 SCF= 10 NormRD= 0.000038525320 Uele= -63.865216881665 3230 SCF= 11 NormRD= 0.000004975261 Uele= -63.865206242963 3231 SCF= 12 NormRD= 0.000002882170 Uele= -63.865210826243 3232 SCF= 13 NormRD= 0.000000708568 Uele= -63.865212236299 3233 SCF= 14 NormRD= 0.000000217410 Uele= -63.865211249818 3234 SCF= 15 NormRD= 0.000000081680 Uele= -63.865211147688 3235 SCF= 16 NormRD= 0.000000020560 Uele= -63.865211247562 3236 SCF= 17 NormRD= 0.000000006086 Uele= -63.865211276576 3237 SCF= 18 NormRD= 0.000000001924 Uele= -63.865211267014 3238 SCF= 19 NormRD= 0.000000000657 Uele= -63.865211265914 3239 SCF= 20 NormRD= 0.000000000116 Uele= -63.865211266476 3240 3241******************************************************* 3242 Total energy (Hartree) at MD =42 3243******************************************************* 3244 3245 Uele. -63.865211266476 3246 3247 Ukin. 164.800013287179 3248 UH0. -1130.104887839167 3249 UH1. 0.938621797411 3250 Una. -178.582315552748 3251 Unl. 26.570494349698 3252 Uxc0. -32.416881137466 3253 Uxc1. -32.416881137466 3254 Ucore. 949.882381043787 3255 Uhub. 0.000000000000 3256 Ucs. 0.000000000000 3257 Uzs. 0.000000000000 3258 Uzo. 0.000000000000 3259 Uef. 0.000000000000 3260 UvdW 0.000000000000 3261 Utot. -231.329455188771 3262 3263 Note: 3264 3265 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3266 3267 Uene: band energy 3268 Ukin: kinetic energy 3269 UH0: electric part of screened Coulomb energy 3270 UH1: difference electron-electron Coulomb energy 3271 Una: neutral atom potential energy 3272 Unl: non-local potential energy 3273 Uxc0: exchange-correlation energy for alpha spin 3274 Uxc1: exchange-correlation energy for beta spin 3275 Ucore: core-core Coulomb energy 3276 Uhub: LDA+U energy 3277 Ucs: constraint energy for spin orientation 3278 Uzs: Zeeman term for spin magnetic moment 3279 Uzo: Zeeman term for orbital magnetic moment 3280 Uef: electric energy by electric field 3281 UvdW: semi-empirical vdW energy 3282 3283 (see also PRB 72, 045121(2005) for the energy contributions) 3284 3285 3286 3287 Chemical potential (Hartree) -0.175781250000 3288 3289*********************************************************** 3290*********************************************************** 3291 SCF history at MD=43 3292*********************************************************** 3293*********************************************************** 3294 3295 SCF= 1 NormRD= 1.000000000000 Uele= -63.879172250786 3296 SCF= 2 NormRD= 0.068583733377 Uele= -63.881518144061 3297 SCF= 3 NormRD= 0.053958076665 Uele= -63.882635206237 3298 SCF= 4 NormRD= 0.029167826996 Uele= -63.884768379293 3299 SCF= 5 NormRD= 0.004473101188 Uele= -63.889758416029 3300 SCF= 6 NormRD= 0.001923859566 Uele= -63.888338958300 3301 SCF= 7 NormRD= 0.000519221596 Uele= -63.889087162358 3302 SCF= 8 NormRD= 0.000167140346 Uele= -63.889064591722 3303 SCF= 9 NormRD= 0.000103795396 Uele= -63.889096563906 3304 SCF= 10 NormRD= 0.000051585492 Uele= -63.889110399003 3305 SCF= 11 NormRD= 0.000006627827 Uele= -63.889094666753 3306 SCF= 12 NormRD= 0.000003902822 Uele= -63.889096010357 3307 SCF= 13 NormRD= 0.000000784908 Uele= -63.889095990069 3308 SCF= 14 NormRD= 0.000000303502 Uele= -63.889096216593 3309 SCF= 15 NormRD= 0.000000084778 Uele= -63.889096114463 3310 SCF= 16 NormRD= 0.000000019533 Uele= -63.889096155921 3311 SCF= 17 NormRD= 0.000000006322 Uele= -63.889096147816 3312 SCF= 18 NormRD= 0.000000001337 Uele= -63.889096142816 3313 SCF= 19 NormRD= 0.000000000494 Uele= -63.889096144904 3314 SCF= 20 NormRD= 0.000000000166 Uele= -63.889096145326 3315 3316******************************************************* 3317 Total energy (Hartree) at MD =43 3318******************************************************* 3319 3320 Uele. -63.889096145326 3321 3322 Ukin. 164.811375753613 3323 UH0. -1130.059567947353 3324 UH1. 0.939080291344 3325 Una. -178.616111627184 3326 Unl. 26.575830577962 3327 Uxc0. -32.419033906625 3328 Uxc1. -32.419033906625 3329 Ucore. 949.857808855192 3330 Uhub. 0.000000000000 3331 Ucs. 0.000000000000 3332 Uzs. 0.000000000000 3333 Uzo. 0.000000000000 3334 Uef. 0.000000000000 3335 UvdW 0.000000000000 3336 Utot. -231.329651909676 3337 3338 Note: 3339 3340 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3341 3342 Uene: band energy 3343 Ukin: kinetic energy 3344 UH0: electric part of screened Coulomb energy 3345 UH1: difference electron-electron Coulomb energy 3346 Una: neutral atom potential energy 3347 Unl: non-local potential energy 3348 Uxc0: exchange-correlation energy for alpha spin 3349 Uxc1: exchange-correlation energy for beta spin 3350 Ucore: core-core Coulomb energy 3351 Uhub: LDA+U energy 3352 Ucs: constraint energy for spin orientation 3353 Uzs: Zeeman term for spin magnetic moment 3354 Uzo: Zeeman term for orbital magnetic moment 3355 Uef: electric energy by electric field 3356 UvdW: semi-empirical vdW energy 3357 3358 (see also PRB 72, 045121(2005) for the energy contributions) 3359 3360 3361 3362 Chemical potential (Hartree) -0.175781250000 3363 3364*********************************************************** 3365*********************************************************** 3366 SCF history at MD=44 3367*********************************************************** 3368*********************************************************** 3369 3370 SCF= 1 NormRD= 1.000000000000 Uele= -63.891836034688 3371 SCF= 2 NormRD= 0.029312401346 Uele= -63.889648780873 3372 SCF= 3 NormRD= 0.023074002686 Uele= -63.887864591996 3373 SCF= 4 NormRD= 0.008637484403 Uele= -63.881113221551 3374 SCF= 5 NormRD= 0.003663719723 Uele= -63.880153074198 3375 SCF= 6 NormRD= 0.001050583708 Uele= -63.878749208298 3376 SCF= 7 NormRD= 0.000336899641 Uele= -63.878698084961 3377 SCF= 8 NormRD= 0.000180850362 Uele= -63.878450232637 3378 SCF= 9 NormRD= 0.000080096777 Uele= -63.878507819555 3379 SCF= 10 NormRD= 0.000027317640 Uele= -63.878522326859 3380 SCF= 11 NormRD= 0.000004744301 Uele= -63.878514504633 3381 SCF= 12 NormRD= 0.000002094965 Uele= -63.878507707167 3382 SCF= 13 NormRD= 0.000000603875 Uele= -63.878508927109 3383 SCF= 14 NormRD= 0.000000151971 Uele= -63.878509452878 3384 SCF= 15 NormRD= 0.000000070033 Uele= -63.878509370776 3385 SCF= 16 NormRD= 0.000000011049 Uele= -63.878509346466 3386 SCF= 17 NormRD= 0.000000003841 Uele= -63.878509333945 3387 SCF= 18 NormRD= 0.000000000974 Uele= -63.878509339832 3388 SCF= 19 NormRD= 0.000000000444 Uele= -63.878509339721 3389 3390******************************************************* 3391 Total energy (Hartree) at MD =44 3392******************************************************* 3393 3394 Uele. -63.878509339721 3395 3396 Ukin. 164.803496759271 3397 UH0. -1129.533357625519 3398 UH1. 0.939135903661 3399 Una. -178.609038024042 3400 Unl. 26.578874176732 3401 Uxc0. -32.418467315839 3402 Uxc1. -32.418467315839 3403 Ucore. 949.328025392630 3404 Uhub. 0.000000000000 3405 Ucs. 0.000000000000 3406 Uzs. 0.000000000000 3407 Uzo. 0.000000000000 3408 Uef. 0.000000000000 3409 UvdW 0.000000000000 3410 Utot. -231.329798048947 3411 3412 Note: 3413 3414 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3415 3416 Uene: band energy 3417 Ukin: kinetic energy 3418 UH0: electric part of screened Coulomb energy 3419 UH1: difference electron-electron Coulomb energy 3420 Una: neutral atom potential energy 3421 Unl: non-local potential energy 3422 Uxc0: exchange-correlation energy for alpha spin 3423 Uxc1: exchange-correlation energy for beta spin 3424 Ucore: core-core Coulomb energy 3425 Uhub: LDA+U energy 3426 Ucs: constraint energy for spin orientation 3427 Uzs: Zeeman term for spin magnetic moment 3428 Uzo: Zeeman term for orbital magnetic moment 3429 Uef: electric energy by electric field 3430 UvdW: semi-empirical vdW energy 3431 3432 (see also PRB 72, 045121(2005) for the energy contributions) 3433 3434 3435 3436 Chemical potential (Hartree) -0.175781250000 3437 3438*********************************************************** 3439*********************************************************** 3440 SCF history at MD=45 3441*********************************************************** 3442*********************************************************** 3443 3444 SCF= 1 NormRD= 1.000000000000 Uele= -63.877696165077 3445 SCF= 2 NormRD= 0.022075436572 Uele= -63.876402321296 3446 SCF= 3 NormRD= 0.017254771844 Uele= -63.875493368381 3447 SCF= 4 NormRD= 0.007246816239 Uele= -63.872528544892 3448 SCF= 5 NormRD= 0.003077794865 Uele= -63.871217199429 3449 SCF= 6 NormRD= 0.000552095595 Uele= -63.871466997592 3450 SCF= 7 NormRD= 0.000345577882 Uele= -63.871078735894 3451 SCF= 8 NormRD= 0.000199462872 Uele= -63.871161414122 3452 SCF= 9 NormRD= 0.000028302428 Uele= -63.871143653497 3453 SCF= 10 NormRD= 0.000011930623 Uele= -63.871169622333 3454 SCF= 11 NormRD= 0.000002993886 Uele= -63.871155061794 3455 SCF= 12 NormRD= 0.000001133102 Uele= -63.871155058901 3456 SCF= 13 NormRD= 0.000000438382 Uele= -63.871155381085 3457 SCF= 14 NormRD= 0.000000094144 Uele= -63.871155625920 3458 SCF= 15 NormRD= 0.000000027798 Uele= -63.871155595048 3459 SCF= 16 NormRD= 0.000000008742 Uele= -63.871155562792 3460 SCF= 17 NormRD= 0.000000003840 Uele= -63.871155564136 3461 SCF= 18 NormRD= 0.000000000747 Uele= -63.871155568613 3462 SCF= 19 NormRD= 0.000000000411 Uele= -63.871155567262 3463 SCF= 20 NormRD= 0.000000000065 Uele= -63.871155567221 3464 3465******************************************************* 3466 Total energy (Hartree) at MD =45 3467******************************************************* 3468 3469 Uele. -63.871155567221 3470 3471 Ukin. 164.806089643118 3472 UH0. -1129.498096059192 3473 UH1. 0.939251758237 3474 Una. -178.615895051010 3475 Unl. 26.579979585886 3476 Uxc0. -32.418915775704 3477 Uxc1. -32.418915775704 3478 Ucore. 949.296564855430 3479 Uhub. 0.000000000000 3480 Ucs. 0.000000000000 3481 Uzs. 0.000000000000 3482 Uzo. 0.000000000000 3483 Uef. 0.000000000000 3484 UvdW 0.000000000000 3485 Utot. -231.329936818938 3486 3487 Note: 3488 3489 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3490 3491 Uene: band energy 3492 Ukin: kinetic energy 3493 UH0: electric part of screened Coulomb energy 3494 UH1: difference electron-electron Coulomb energy 3495 Una: neutral atom potential energy 3496 Unl: non-local potential energy 3497 Uxc0: exchange-correlation energy for alpha spin 3498 Uxc1: exchange-correlation energy for beta spin 3499 Ucore: core-core Coulomb energy 3500 Uhub: LDA+U energy 3501 Ucs: constraint energy for spin orientation 3502 Uzs: Zeeman term for spin magnetic moment 3503 Uzo: Zeeman term for orbital magnetic moment 3504 Uef: electric energy by electric field 3505 UvdW: semi-empirical vdW energy 3506 3507 (see also PRB 72, 045121(2005) for the energy contributions) 3508 3509 3510 3511 Chemical potential (Hartree) -0.175781250000 3512 3513*********************************************************** 3514*********************************************************** 3515 SCF history at MD=46 3516*********************************************************** 3517*********************************************************** 3518 3519 SCF= 1 NormRD= 1.000000000000 Uele= -63.849539887066 3520 SCF= 2 NormRD= 0.017989692764 Uele= -63.853142425762 3521 SCF= 3 NormRD= 0.014160922357 Uele= -63.855446044102 3522 SCF= 4 NormRD= 0.007079845060 Uele= -63.859459299609 3523 SCF= 5 NormRD= 0.003048263792 Uele= -63.859060146371 3524 SCF= 6 NormRD= 0.000558785874 Uele= -63.861249255830 3525 SCF= 7 NormRD= 0.000412673723 Uele= -63.861533846305 3526 SCF= 8 NormRD= 0.000163329003 Uele= -63.861496144415 3527 SCF= 9 NormRD= 0.000045902613 Uele= -63.861443675818 3528 SCF= 10 NormRD= 0.000011819161 Uele= -63.861404783486 3529 SCF= 11 NormRD= 0.000003582105 Uele= -63.861415529382 3530 SCF= 12 NormRD= 0.000001363219 Uele= -63.861421467277 3531 SCF= 13 NormRD= 0.000000381125 Uele= -63.861420601532 3532 SCF= 14 NormRD= 0.000000092187 Uele= -63.861420055473 3533 SCF= 15 NormRD= 0.000000038378 Uele= -63.861420128563 3534 SCF= 16 NormRD= 0.000000010451 Uele= -63.861420152539 3535 SCF= 17 NormRD= 0.000000002137 Uele= -63.861420146958 3536 SCF= 18 NormRD= 0.000000000906 Uele= -63.861420147792 3537 3538******************************************************* 3539 Total energy (Hartree) at MD =46 3540******************************************************* 3541 3542 Uele. -63.861420147792 3543 3544 Ukin. 164.800528401401 3545 UH0. -1129.037535772321 3546 UH1. 0.939115791479 3547 Una. -178.611155068077 3548 Unl. 26.581587909275 3549 Uxc0. -32.418502382305 3550 Uxc1. -32.418502382305 3551 Ucore. 948.834373534386 3552 Uhub. 0.000000000000 3553 Ucs. 0.000000000000 3554 Uzs. 0.000000000000 3555 Uzo. 0.000000000000 3556 Uef. 0.000000000000 3557 UvdW 0.000000000000 3558 Utot. -231.330089968466 3559 3560 Note: 3561 3562 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3563 3564 Uene: band energy 3565 Ukin: kinetic energy 3566 UH0: electric part of screened Coulomb energy 3567 UH1: difference electron-electron Coulomb energy 3568 Una: neutral atom potential energy 3569 Unl: non-local potential energy 3570 Uxc0: exchange-correlation energy for alpha spin 3571 Uxc1: exchange-correlation energy for beta spin 3572 Ucore: core-core Coulomb energy 3573 Uhub: LDA+U energy 3574 Ucs: constraint energy for spin orientation 3575 Uzs: Zeeman term for spin magnetic moment 3576 Uzo: Zeeman term for orbital magnetic moment 3577 Uef: electric energy by electric field 3578 UvdW: semi-empirical vdW energy 3579 3580 (see also PRB 72, 045121(2005) for the energy contributions) 3581 3582 3583 3584 Chemical potential (Hartree) -0.175781250000 3585 3586*********************************************************** 3587*********************************************************** 3588 SCF history at MD=47 3589*********************************************************** 3590*********************************************************** 3591 3592 SCF= 1 NormRD= 1.000000000000 Uele= -63.860273340704 3593 SCF= 2 NormRD= 0.014256973861 Uele= -63.860350904949 3594 SCF= 3 NormRD= 0.011246581198 Uele= -63.860352603019 3595 SCF= 4 NormRD= 0.004873256657 Uele= -63.859362566817 3596 SCF= 5 NormRD= 0.001537575849 Uele= -63.860871104885 3597 SCF= 6 NormRD= 0.000428987833 Uele= -63.860732242614 3598 SCF= 7 NormRD= 0.000210809429 Uele= -63.860729399966 3599 SCF= 8 NormRD= 0.000098417125 Uele= -63.860787625988 3600 SCF= 9 NormRD= 0.000028562319 Uele= -63.860781200882 3601 SCF= 10 NormRD= 0.000011876242 Uele= -63.860775106456 3602 SCF= 11 NormRD= 0.000001660735 Uele= -63.860778403643 3603 SCF= 12 NormRD= 0.000000761025 Uele= -63.860777821439 3604 SCF= 13 NormRD= 0.000000264268 Uele= -63.860777991262 3605 SCF= 14 NormRD= 0.000000069447 Uele= -63.860777909750 3606 SCF= 15 NormRD= 0.000000024145 Uele= -63.860777960553 3607 SCF= 16 NormRD= 0.000000006173 Uele= -63.860777971780 3608 SCF= 17 NormRD= 0.000000001636 Uele= -63.860777963343 3609 SCF= 18 NormRD= 0.000000000431 Uele= -63.860777961795 3610 SCF= 19 NormRD= 0.000000000119 Uele= -63.860777962998 3611 SCF= 20 NormRD= 0.000000000053 Uele= -63.860777963010 3612 3613******************************************************* 3614 Total energy (Hartree) at MD =47 3615******************************************************* 3616 3617 Uele. -63.860777963010 3618 3619 Ukin. 164.791836569005 3620 UH0. -1129.054855081424 3621 UH1. 0.938784213451 3622 Una. -178.600142177768 3623 Unl. 26.583286257064 3624 Uxc0. -32.417721362945 3625 Uxc1. -32.417721362945 3626 Ucore. 948.846323040186 3627 Uhub. 0.000000000000 3628 Ucs. 0.000000000000 3629 Uzs. 0.000000000000 3630 Uzo. 0.000000000000 3631 Uef. 0.000000000000 3632 UvdW 0.000000000000 3633 Utot. -231.330209905376 3634 3635 Note: 3636 3637 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3638 3639 Uene: band energy 3640 Ukin: kinetic energy 3641 UH0: electric part of screened Coulomb energy 3642 UH1: difference electron-electron Coulomb energy 3643 Una: neutral atom potential energy 3644 Unl: non-local potential energy 3645 Uxc0: exchange-correlation energy for alpha spin 3646 Uxc1: exchange-correlation energy for beta spin 3647 Ucore: core-core Coulomb energy 3648 Uhub: LDA+U energy 3649 Ucs: constraint energy for spin orientation 3650 Uzs: Zeeman term for spin magnetic moment 3651 Uzo: Zeeman term for orbital magnetic moment 3652 Uef: electric energy by electric field 3653 UvdW: semi-empirical vdW energy 3654 3655 (see also PRB 72, 045121(2005) for the energy contributions) 3656 3657 3658 3659 Chemical potential (Hartree) -0.175781250000 3660 3661*********************************************************** 3662*********************************************************** 3663 SCF history at MD=48 3664*********************************************************** 3665*********************************************************** 3666 3667 SCF= 1 NormRD= 1.000000000000 Uele= -63.850149144298 3668 SCF= 2 NormRD= 0.031646806327 Uele= -63.851266721198 3669 SCF= 3 NormRD= 0.024704036603 Uele= -63.852023403554 3670 SCF= 4 NormRD= 0.007008709715 Uele= -63.851834770409 3671 SCF= 5 NormRD= 0.003350115617 Uele= -63.852437405017 3672 SCF= 6 NormRD= 0.001119714468 Uele= -63.853349979324 3673 SCF= 7 NormRD= 0.000321252962 Uele= -63.853188503077 3674 SCF= 8 NormRD= 0.000109151309 Uele= -63.853361285330 3675 SCF= 9 NormRD= 0.000035430994 Uele= -63.853294050444 3676 SCF= 10 NormRD= 0.000036901948 Uele= -63.853288635585 3677 SCF= 11 NormRD= 0.000006917671 Uele= -63.853286803419 3678 SCF= 12 NormRD= 0.000001920113 Uele= -63.853297112560 3679 SCF= 13 NormRD= 0.000000865317 Uele= -63.853296212636 3680 SCF= 14 NormRD= 0.000000165858 Uele= -63.853295364248 3681 SCF= 15 NormRD= 0.000000061583 Uele= -63.853295452685 3682 SCF= 16 NormRD= 0.000000015324 Uele= -63.853295472013 3683 SCF= 17 NormRD= 0.000000005031 Uele= -63.853295482375 3684 SCF= 18 NormRD= 0.000000000918 Uele= -63.853295478946 3685 SCF= 19 NormRD= 0.000000000575 Uele= -63.853295479085 3686 3687******************************************************* 3688 Total energy (Hartree) at MD =48 3689******************************************************* 3690 3691 Uele. -63.853295479085 3692 3693 Ukin. 164.771552979865 3694 UH0. -1129.139928466209 3695 UH1. 0.938331148934 3696 Una. -178.571602030801 3697 Unl. 26.586543843168 3698 Uxc0. -32.415585930535 3699 Uxc1. -32.415585930535 3700 Ucore. 948.915908394202 3701 Uhub. 0.000000000000 3702 Ucs. 0.000000000000 3703 Uzs. 0.000000000000 3704 Uzo. 0.000000000000 3705 Uef. 0.000000000000 3706 UvdW 0.000000000000 3707 Utot. -231.330365991911 3708 3709 Note: 3710 3711 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3712 3713 Uene: band energy 3714 Ukin: kinetic energy 3715 UH0: electric part of screened Coulomb energy 3716 UH1: difference electron-electron Coulomb energy 3717 Una: neutral atom potential energy 3718 Unl: non-local potential energy 3719 Uxc0: exchange-correlation energy for alpha spin 3720 Uxc1: exchange-correlation energy for beta spin 3721 Ucore: core-core Coulomb energy 3722 Uhub: LDA+U energy 3723 Ucs: constraint energy for spin orientation 3724 Uzs: Zeeman term for spin magnetic moment 3725 Uzo: Zeeman term for orbital magnetic moment 3726 Uef: electric energy by electric field 3727 UvdW: semi-empirical vdW energy 3728 3729 (see also PRB 72, 045121(2005) for the energy contributions) 3730 3731 3732 3733 Chemical potential (Hartree) -0.175781250000 3734 3735*********************************************************** 3736*********************************************************** 3737 SCF history at MD=49 3738*********************************************************** 3739*********************************************************** 3740 3741 SCF= 1 NormRD= 1.000000000000 Uele= -63.868877291913 3742 SCF= 2 NormRD= 0.022056798557 Uele= -63.864153115466 3743 SCF= 3 NormRD= 0.017070401750 Uele= -63.861351921281 3744 SCF= 4 NormRD= 0.005585035796 Uele= -63.856406221563 3745 SCF= 5 NormRD= 0.003354808368 Uele= -63.855438105623 3746 SCF= 6 NormRD= 0.000763398725 Uele= -63.854350787947 3747 SCF= 7 NormRD= 0.000372856779 Uele= -63.854271870924 3748 SCF= 8 NormRD= 0.000175091020 Uele= -63.854347751247 3749 SCF= 9 NormRD= 0.000063867633 Uele= -63.854361101781 3750 SCF= 10 NormRD= 0.000016882062 Uele= -63.854329837459 3751 SCF= 11 NormRD= 0.000004229224 Uele= -63.854342289513 3752 SCF= 12 NormRD= 0.000002179510 Uele= -63.854340797519 3753 SCF= 13 NormRD= 0.000000549145 Uele= -63.854340310848 3754 SCF= 14 NormRD= 0.000000178460 Uele= -63.854339896631 3755 SCF= 15 NormRD= 0.000000047080 Uele= -63.854340044766 3756 SCF= 16 NormRD= 0.000000014416 Uele= -63.854340102237 3757 SCF= 17 NormRD= 0.000000003680 Uele= -63.854340090652 3758 SCF= 18 NormRD= 0.000000000845 Uele= -63.854340083670 3759 SCF= 19 NormRD= 0.000000000453 Uele= -63.854340084518 3760 3761******************************************************* 3762 Total energy (Hartree) at MD =49 3763******************************************************* 3764 3765 Uele. -63.854340084518 3766 3767 Ukin. 164.776280588866 3768 UH0. -1129.270225979102 3769 UH1. 0.938494007103 3770 Una. -178.579315759187 3771 Unl. 26.587599342195 3772 Uxc0. -32.416010319297 3773 Uxc1. -32.416010319297 3774 Ucore. 949.048702516605 3775 Uhub. 0.000000000000 3776 Ucs. 0.000000000000 3777 Uzs. 0.000000000000 3778 Uzo. 0.000000000000 3779 Uef. 0.000000000000 3780 UvdW 0.000000000000 3781 Utot. -231.330485922115 3782 3783 Note: 3784 3785 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3786 3787 Uene: band energy 3788 Ukin: kinetic energy 3789 UH0: electric part of screened Coulomb energy 3790 UH1: difference electron-electron Coulomb energy 3791 Una: neutral atom potential energy 3792 Unl: non-local potential energy 3793 Uxc0: exchange-correlation energy for alpha spin 3794 Uxc1: exchange-correlation energy for beta spin 3795 Ucore: core-core Coulomb energy 3796 Uhub: LDA+U energy 3797 Ucs: constraint energy for spin orientation 3798 Uzs: Zeeman term for spin magnetic moment 3799 Uzo: Zeeman term for orbital magnetic moment 3800 Uef: electric energy by electric field 3801 UvdW: semi-empirical vdW energy 3802 3803 (see also PRB 72, 045121(2005) for the energy contributions) 3804 3805 3806 3807 Chemical potential (Hartree) -0.175781250000 3808 3809*********************************************************** 3810*********************************************************** 3811 SCF history at MD=50 3812*********************************************************** 3813*********************************************************** 3814 3815 SCF= 1 NormRD= 1.000000000000 Uele= -63.872781782567 3816 SCF= 2 NormRD= 0.040045007548 Uele= -63.864180785859 3817 SCF= 3 NormRD= 0.031498477548 Uele= -63.858748164517 3818 SCF= 4 NormRD= 0.011709801222 Uele= -63.848276216728 3819 SCF= 5 NormRD= 0.004857581263 Uele= -63.846541688101 3820 SCF= 6 NormRD= 0.001153172696 Uele= -63.843741447153 3821 SCF= 7 NormRD= 0.000531211525 Uele= -63.843545543821 3822 SCF= 8 NormRD= 0.000334297198 Uele= -63.843409335278 3823 SCF= 9 NormRD= 0.000093336496 Uele= -63.843409929714 3824 SCF= 10 NormRD= 0.000029795157 Uele= -63.843429541247 3825 SCF= 11 NormRD= 0.000006641852 Uele= -63.843441684521 3826 SCF= 12 NormRD= 0.000003400506 Uele= -63.843433471609 3827 SCF= 13 NormRD= 0.000000744896 Uele= -63.843431284817 3828 SCF= 14 NormRD= 0.000000291143 Uele= -63.843432307443 3829 SCF= 15 NormRD= 0.000000058137 Uele= -63.843432136338 3830 SCF= 16 NormRD= 0.000000026524 Uele= -63.843432161192 3831 SCF= 17 NormRD= 0.000000003660 Uele= -63.843432151513 3832 SCF= 18 NormRD= 0.000000001889 Uele= -63.843432149216 3833 SCF= 19 NormRD= 0.000000000414 Uele= -63.843432149109 3834 3835******************************************************* 3836 Total energy (Hartree) at MD =50 3837******************************************************* 3838 3839 Uele. -63.843432149109 3840 3841 Ukin. 164.781895435400 3842 UH0. -1129.495765425247 3843 UH1. 0.938702134411 3844 Una. -178.581940565660 3845 Unl. 26.586528475634 3846 Uxc0. -32.416202968867 3847 Uxc1. -32.416202968867 3848 Ucore. 949.272364724915 3849 Uhub. 0.000000000000 3850 Ucs. 0.000000000000 3851 Uzs. 0.000000000000 3852 Uzo. 0.000000000000 3853 Uef. 0.000000000000 3854 UvdW 0.000000000000 3855 Utot. -231.330621158281 3856 3857 Note: 3858 3859 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3860 3861 Uene: band energy 3862 Ukin: kinetic energy 3863 UH0: electric part of screened Coulomb energy 3864 UH1: difference electron-electron Coulomb energy 3865 Una: neutral atom potential energy 3866 Unl: non-local potential energy 3867 Uxc0: exchange-correlation energy for alpha spin 3868 Uxc1: exchange-correlation energy for beta spin 3869 Ucore: core-core Coulomb energy 3870 Uhub: LDA+U energy 3871 Ucs: constraint energy for spin orientation 3872 Uzs: Zeeman term for spin magnetic moment 3873 Uzo: Zeeman term for orbital magnetic moment 3874 Uef: electric energy by electric field 3875 UvdW: semi-empirical vdW energy 3876 3877 (see also PRB 72, 045121(2005) for the energy contributions) 3878 3879 3880 3881 Chemical potential (Hartree) -0.175781250000 3882 3883*********************************************************** 3884*********************************************************** 3885 SCF history at MD=51 3886*********************************************************** 3887*********************************************************** 3888 3889 SCF= 1 NormRD= 1.000000000000 Uele= -63.858491760062 3890 SCF= 2 NormRD= 0.018154590531 Uele= -63.854728122465 3891 SCF= 3 NormRD= 0.014116309525 Uele= -63.852316291200 3892 SCF= 4 NormRD= 0.006212223889 Uele= -63.846799747454 3893 SCF= 5 NormRD= 0.002691916084 Uele= -63.847957350953 3894 SCF= 6 NormRD= 0.000469413215 Uele= -63.846573795005 3895 SCF= 7 NormRD= 0.000390960485 Uele= -63.846439348396 3896 SCF= 8 NormRD= 0.000183213353 Uele= -63.846413881508 3897 SCF= 9 NormRD= 0.000032545600 Uele= -63.846453906829 3898 SCF= 10 NormRD= 0.000013085565 Uele= -63.846476878337 3899 SCF= 11 NormRD= 0.000003756479 Uele= -63.846483008776 3900 SCF= 12 NormRD= 0.000001317767 Uele= -63.846473262778 3901 SCF= 13 NormRD= 0.000000392973 Uele= -63.846474532329 3902 SCF= 14 NormRD= 0.000000121115 Uele= -63.846474984494 3903 SCF= 15 NormRD= 0.000000034755 Uele= -63.846474914405 3904 SCF= 16 NormRD= 0.000000011869 Uele= -63.846474882001 3905 SCF= 17 NormRD= 0.000000003299 Uele= -63.846474888142 3906 SCF= 18 NormRD= 0.000000000863 Uele= -63.846474888005 3907 3908******************************************************* 3909 Total energy (Hartree) at MD =51 3910******************************************************* 3911 3912 Uele. -63.846474888005 3913 3914 Ukin. 164.801997261146 3915 UH0. -1129.694234917915 3916 UH1. 0.938882653145 3917 Una. -178.606266237150 3918 Unl. 26.583717216481 3919 Uxc0. -32.418281838921 3920 Uxc1. -32.418281838921 3921 Ucore. 949.481742934498 3922 Uhub. 0.000000000000 3923 Ucs. 0.000000000000 3924 Uzs. 0.000000000000 3925 Uzo. 0.000000000000 3926 Uef. 0.000000000000 3927 UvdW 0.000000000000 3928 Utot. -231.330724767638 3929 3930 Note: 3931 3932 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3933 3934 Uene: band energy 3935 Ukin: kinetic energy 3936 UH0: electric part of screened Coulomb energy 3937 UH1: difference electron-electron Coulomb energy 3938 Una: neutral atom potential energy 3939 Unl: non-local potential energy 3940 Uxc0: exchange-correlation energy for alpha spin 3941 Uxc1: exchange-correlation energy for beta spin 3942 Ucore: core-core Coulomb energy 3943 Uhub: LDA+U energy 3944 Ucs: constraint energy for spin orientation 3945 Uzs: Zeeman term for spin magnetic moment 3946 Uzo: Zeeman term for orbital magnetic moment 3947 Uef: electric energy by electric field 3948 UvdW: semi-empirical vdW energy 3949 3950 (see also PRB 72, 045121(2005) for the energy contributions) 3951 3952 3953 3954 Chemical potential (Hartree) -0.175781250000 3955 3956*********************************************************** 3957*********************************************************** 3958 SCF history at MD=52 3959*********************************************************** 3960*********************************************************** 3961 3962 SCF= 1 NormRD= 1.000000000000 Uele= -63.836043157037 3963 SCF= 2 NormRD= 0.022503898717 Uele= -63.842028109715 3964 SCF= 3 NormRD= 0.017343130239 Uele= -63.845588798422 3965 SCF= 4 NormRD= 0.005190242876 Uele= -63.851220603417 3966 SCF= 5 NormRD= 0.002700703712 Uele= -63.853631274990 3967 SCF= 6 NormRD= 0.000869200368 Uele= -63.854402327732 3968 SCF= 7 NormRD= 0.000337042679 Uele= -63.854772985002 3969 SCF= 8 NormRD= 0.000170147622 Uele= -63.854684232095 3970 SCF= 9 NormRD= 0.000062686577 Uele= -63.854649523096 3971 SCF= 10 NormRD= 0.000022965158 Uele= -63.854681942311 3972 SCF= 11 NormRD= 0.000004642828 Uele= -63.854666295968 3973 SCF= 12 NormRD= 0.000002291304 Uele= -63.854668451133 3974 SCF= 13 NormRD= 0.000000514687 Uele= -63.854669598419 3975 SCF= 14 NormRD= 0.000000220808 Uele= -63.854669981479 3976 SCF= 15 NormRD= 0.000000058979 Uele= -63.854669781535 3977 SCF= 16 NormRD= 0.000000014790 Uele= -63.854669726543 3978 SCF= 17 NormRD= 0.000000003999 Uele= -63.854669737661 3979 SCF= 18 NormRD= 0.000000001240 Uele= -63.854669743887 3980 SCF= 19 NormRD= 0.000000000475 Uele= -63.854669742884 3981 SCF= 20 NormRD= 0.000000000075 Uele= -63.854669742549 3982 3983******************************************************* 3984 Total energy (Hartree) at MD =52 3985******************************************************* 3986 3987 Uele. -63.854669742549 3988 3989 Ukin. 164.827833269814 3990 UH0. -1130.080260868868 3991 UH1. 0.938587876092 3992 Una. -178.632788502206 3993 Unl. 26.578499585366 3994 Uxc0. -32.421243805473 3995 Uxc1. -32.421243805473 3996 Ucore. 949.879713173931 3997 Uhub. 0.000000000000 3998 Ucs. 0.000000000000 3999 Uzs. 0.000000000000 4000 Uzo. 0.000000000000 4001 Uef. 0.000000000000 4002 UvdW 0.000000000000 4003 Utot. -231.330903076815 4004 4005 Note: 4006 4007 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4008 4009 Uene: band energy 4010 Ukin: kinetic energy 4011 UH0: electric part of screened Coulomb energy 4012 UH1: difference electron-electron Coulomb energy 4013 Una: neutral atom potential energy 4014 Unl: non-local potential energy 4015 Uxc0: exchange-correlation energy for alpha spin 4016 Uxc1: exchange-correlation energy for beta spin 4017 Ucore: core-core Coulomb energy 4018 Uhub: LDA+U energy 4019 Ucs: constraint energy for spin orientation 4020 Uzs: Zeeman term for spin magnetic moment 4021 Uzo: Zeeman term for orbital magnetic moment 4022 Uef: electric energy by electric field 4023 UvdW: semi-empirical vdW energy 4024 4025 (see also PRB 72, 045121(2005) for the energy contributions) 4026 4027 4028 4029 Chemical potential (Hartree) -0.175781250000 4030 4031*********************************************************** 4032*********************************************************** 4033 SCF history at MD=53 4034*********************************************************** 4035*********************************************************** 4036 4037 SCF= 1 NormRD= 1.000000000000 Uele= -63.881708409385 4038 SCF= 2 NormRD= 0.030626632141 Uele= -63.879661849313 4039 SCF= 3 NormRD= 0.024150928040 Uele= -63.878364681596 4040 SCF= 4 NormRD= 0.006213169417 Uele= -63.872610765955 4041 SCF= 5 NormRD= 0.002612374231 Uele= -63.875100149589 4042 SCF= 6 NormRD= 0.001304672654 Uele= -63.874170403646 4043 SCF= 7 NormRD= 0.000293232041 Uele= -63.874216141736 4044 SCF= 8 NormRD= 0.000095525318 Uele= -63.874345381688 4045 SCF= 9 NormRD= 0.000080392160 Uele= -63.874345650379 4046 SCF= 10 NormRD= 0.000020386640 Uele= -63.874351801032 4047 SCF= 11 NormRD= 0.000003389996 Uele= -63.874354346145 4048 SCF= 12 NormRD= 0.000001507023 Uele= -63.874348647869 4049 SCF= 13 NormRD= 0.000000415093 Uele= -63.874348813179 4050 SCF= 14 NormRD= 0.000000112557 Uele= -63.874349591181 4051 SCF= 15 NormRD= 0.000000040296 Uele= -63.874349565485 4052 SCF= 16 NormRD= 0.000000013157 Uele= -63.874349537532 4053 SCF= 17 NormRD= 0.000000001887 Uele= -63.874349541064 4054 SCF= 18 NormRD= 0.000000000793 Uele= -63.874349542537 4055 SCF= 19 NormRD= 0.000000000239 Uele= -63.874349542173 4056 4057******************************************************* 4058 Total energy (Hartree) at MD =53 4059******************************************************* 4060 4061 Uele. -63.874349542173 4062 4063 Ukin. 164.855642063908 4064 UH0. -1131.077602466444 4065 UH1. 0.938043249717 4066 Una. -178.665222213338 4067 Unl. 26.574344912624 4068 Uxc0. -32.424877952509 4069 Uxc1. -32.424877952509 4070 Ucore. 950.893459459841 4071 Uhub. 0.000000000000 4072 Ucs. 0.000000000000 4073 Uzs. 0.000000000000 4074 Uzo. 0.000000000000 4075 Uef. 0.000000000000 4076 UvdW 0.000000000000 4077 Utot. -231.331090898710 4078 4079 Note: 4080 4081 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4082 4083 Uene: band energy 4084 Ukin: kinetic energy 4085 UH0: electric part of screened Coulomb energy 4086 UH1: difference electron-electron Coulomb energy 4087 Una: neutral atom potential energy 4088 Unl: non-local potential energy 4089 Uxc0: exchange-correlation energy for alpha spin 4090 Uxc1: exchange-correlation energy for beta spin 4091 Ucore: core-core Coulomb energy 4092 Uhub: LDA+U energy 4093 Ucs: constraint energy for spin orientation 4094 Uzs: Zeeman term for spin magnetic moment 4095 Uzo: Zeeman term for orbital magnetic moment 4096 Uef: electric energy by electric field 4097 UvdW: semi-empirical vdW energy 4098 4099 (see also PRB 72, 045121(2005) for the energy contributions) 4100 4101 4102 4103 Chemical potential (Hartree) -0.175781250000 4104 4105*********************************************************** 4106*********************************************************** 4107 SCF history at MD=54 4108*********************************************************** 4109*********************************************************** 4110 4111 SCF= 1 NormRD= 1.000000000000 Uele= -63.862259324545 4112 SCF= 2 NormRD= 0.027064385331 Uele= -63.867224764704 4113 SCF= 3 NormRD= 0.020989306007 Uele= -63.870143839950 4114 SCF= 4 NormRD= 0.006375655100 Uele= -63.873531110599 4115 SCF= 5 NormRD= 0.002536779207 Uele= -63.874220474285 4116 SCF= 6 NormRD= 0.001144565808 Uele= -63.874819135207 4117 SCF= 7 NormRD= 0.000379664462 Uele= -63.875329816736 4118 SCF= 8 NormRD= 0.000148050557 Uele= -63.875056988738 4119 SCF= 9 NormRD= 0.000082108318 Uele= -63.875057146074 4120 SCF= 10 NormRD= 0.000023550345 Uele= -63.875031856785 4121 SCF= 11 NormRD= 0.000005975094 Uele= -63.875027996561 4122 SCF= 12 NormRD= 0.000002743135 Uele= -63.875035469217 4123 SCF= 13 NormRD= 0.000000561691 Uele= -63.875036144321 4124 SCF= 14 NormRD= 0.000000233355 Uele= -63.875035517726 4125 SCF= 15 NormRD= 0.000000049052 Uele= -63.875035507300 4126 SCF= 16 NormRD= 0.000000017852 Uele= -63.875035518351 4127 SCF= 17 NormRD= 0.000000003089 Uele= -63.875035520419 4128 SCF= 18 NormRD= 0.000000001574 Uele= -63.875035518110 4129 SCF= 19 NormRD= 0.000000000290 Uele= -63.875035519195 4130 SCF= 20 NormRD= 0.000000000099 Uele= -63.875035519103 4131 4132******************************************************* 4133 Total energy (Hartree) at MD =54 4134******************************************************* 4135 4136 Uele. -63.875035519103 4137 4138 Ukin. 164.855525952834 4139 UH0. -1131.246657380522 4140 UH1. 0.937724412384 4141 Una. -178.663994958387 4142 Unl. 26.574888261876 4143 Uxc0. -32.425278279885 4144 Uxc1. -32.425278279885 4145 Ucore. 951.061832958583 4146 Uhub. 0.000000000000 4147 Ucs. 0.000000000000 4148 Uzs. 0.000000000000 4149 Uzo. 0.000000000000 4150 Uef. 0.000000000000 4151 UvdW 0.000000000000 4152 Utot. -231.331237313002 4153 4154 Note: 4155 4156 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4157 4158 Uene: band energy 4159 Ukin: kinetic energy 4160 UH0: electric part of screened Coulomb energy 4161 UH1: difference electron-electron Coulomb energy 4162 Una: neutral atom potential energy 4163 Unl: non-local potential energy 4164 Uxc0: exchange-correlation energy for alpha spin 4165 Uxc1: exchange-correlation energy for beta spin 4166 Ucore: core-core Coulomb energy 4167 Uhub: LDA+U energy 4168 Ucs: constraint energy for spin orientation 4169 Uzs: Zeeman term for spin magnetic moment 4170 Uzo: Zeeman term for orbital magnetic moment 4171 Uef: electric energy by electric field 4172 UvdW: semi-empirical vdW energy 4173 4174 (see also PRB 72, 045121(2005) for the energy contributions) 4175 4176 4177 4178 Chemical potential (Hartree) -0.175781250000 4179 4180*********************************************************** 4181*********************************************************** 4182 SCF history at MD=55 4183*********************************************************** 4184*********************************************************** 4185 4186 SCF= 1 NormRD= 1.000000000000 Uele= -63.893415956090 4187 SCF= 2 NormRD= 0.041910880824 Uele= -63.888948732846 4188 SCF= 3 NormRD= 0.033115200910 Uele= -63.886437441884 4189 SCF= 4 NormRD= 0.006026077452 Uele= -63.880398421466 4190 SCF= 5 NormRD= 0.002769568016 Uele= -63.877943901838 4191 SCF= 6 NormRD= 0.001718948346 Uele= -63.877771435986 4192 SCF= 7 NormRD= 0.000321066793 Uele= -63.877692162135 4193 SCF= 8 NormRD= 0.000132189089 Uele= -63.877859773998 4194 SCF= 9 NormRD= 0.000084654348 Uele= -63.877785717758 4195 SCF= 10 NormRD= 0.000025788407 Uele= -63.877784287687 4196 SCF= 11 NormRD= 0.000004395500 Uele= -63.877798813657 4197 SCF= 12 NormRD= 0.000002821714 Uele= -63.877794715733 4198 SCF= 13 NormRD= 0.000000442476 Uele= -63.877794752183 4199 SCF= 14 NormRD= 0.000000188571 Uele= -63.877795247334 4200 SCF= 15 NormRD= 0.000000053905 Uele= -63.877795329504 4201 SCF= 16 NormRD= 0.000000014598 Uele= -63.877795258520 4202 SCF= 17 NormRD= 0.000000003503 Uele= -63.877795246869 4203 SCF= 18 NormRD= 0.000000001399 Uele= -63.877795252839 4204 SCF= 19 NormRD= 0.000000000352 Uele= -63.877795253311 4205 4206******************************************************* 4207 Total energy (Hartree) at MD =55 4208******************************************************* 4209 4210 Uele. -63.877795253311 4211 4212 Ukin. 164.863681146231 4213 UH0. -1131.247701571426 4214 UH1. 0.938057580978 4215 Una. -178.681773604472 4216 Unl. 26.576424172622 4217 Uxc0. -32.426262857254 4218 Uxc1. -32.426262857254 4219 Ucore. 951.072484729777 4220 Uhub. 0.000000000000 4221 Ucs. 0.000000000000 4222 Uzs. 0.000000000000 4223 Uzo. 0.000000000000 4224 Uef. 0.000000000000 4225 UvdW 0.000000000000 4226 Utot. -231.331353260798 4227 4228 Note: 4229 4230 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4231 4232 Uene: band energy 4233 Ukin: kinetic energy 4234 UH0: electric part of screened Coulomb energy 4235 UH1: difference electron-electron Coulomb energy 4236 Una: neutral atom potential energy 4237 Unl: non-local potential energy 4238 Uxc0: exchange-correlation energy for alpha spin 4239 Uxc1: exchange-correlation energy for beta spin 4240 Ucore: core-core Coulomb energy 4241 Uhub: LDA+U energy 4242 Ucs: constraint energy for spin orientation 4243 Uzs: Zeeman term for spin magnetic moment 4244 Uzo: Zeeman term for orbital magnetic moment 4245 Uef: electric energy by electric field 4246 UvdW: semi-empirical vdW energy 4247 4248 (see also PRB 72, 045121(2005) for the energy contributions) 4249 4250 4251 4252 Chemical potential (Hartree) -0.175781250000 4253 4254*********************************************************** 4255*********************************************************** 4256 SCF history at MD=56 4257*********************************************************** 4258*********************************************************** 4259 4260 SCF= 1 NormRD= 1.000000000000 Uele= -63.853376089198 4261 SCF= 2 NormRD= 0.032159235052 Uele= -63.853272868567 4262 SCF= 3 NormRD= 0.025157729929 Uele= -63.853542526249 4263 SCF= 4 NormRD= 0.011515191328 Uele= -63.857901323349 4264 SCF= 5 NormRD= 0.003730376884 Uele= -63.853228008794 4265 SCF= 6 NormRD= 0.001090941878 Uele= -63.852728666306 4266 SCF= 7 NormRD= 0.000518538138 Uele= -63.852878337227 4267 SCF= 8 NormRD= 0.000334079876 Uele= -63.852817565193 4268 SCF= 9 NormRD= 0.000057498192 Uele= -63.852768198642 4269 SCF= 10 NormRD= 0.000028456242 Uele= -63.852721364164 4270 SCF= 11 NormRD= 0.000004775791 Uele= -63.852718377686 4271 SCF= 12 NormRD= 0.000002061821 Uele= -63.852734088913 4272 SCF= 13 NormRD= 0.000000694548 Uele= -63.852730682315 4273 SCF= 14 NormRD= 0.000000163397 Uele= -63.852729985982 4274 SCF= 15 NormRD= 0.000000054452 Uele= -63.852729995387 4275 SCF= 16 NormRD= 0.000000019621 Uele= -63.852730017087 4276 SCF= 17 NormRD= 0.000000004638 Uele= -63.852730020465 4277 SCF= 18 NormRD= 0.000000001058 Uele= -63.852730019833 4278 4279******************************************************* 4280 Total energy (Hartree) at MD =56 4281******************************************************* 4282 4283 Uele. -63.852730019833 4284 4285 Ukin. 164.842338892199 4286 UH0. -1131.260768966453 4287 UH1. 0.938131551799 4288 Una. -178.648649347769 4289 Unl. 26.577698940065 4290 Uxc0. -32.423301886513 4291 Uxc1. -32.423301886513 4292 Ucore. 951.066364259899 4293 Uhub. 0.000000000000 4294 Ucs. 0.000000000000 4295 Uzs. 0.000000000000 4296 Uzo. 0.000000000000 4297 Uef. 0.000000000000 4298 UvdW 0.000000000000 4299 Utot. -231.331488443288 4300 4301 Note: 4302 4303 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4304 4305 Uene: band energy 4306 Ukin: kinetic energy 4307 UH0: electric part of screened Coulomb energy 4308 UH1: difference electron-electron Coulomb energy 4309 Una: neutral atom potential energy 4310 Unl: non-local potential energy 4311 Uxc0: exchange-correlation energy for alpha spin 4312 Uxc1: exchange-correlation energy for beta spin 4313 Ucore: core-core Coulomb energy 4314 Uhub: LDA+U energy 4315 Ucs: constraint energy for spin orientation 4316 Uzs: Zeeman term for spin magnetic moment 4317 Uzo: Zeeman term for orbital magnetic moment 4318 Uef: electric energy by electric field 4319 UvdW: semi-empirical vdW energy 4320 4321 (see also PRB 72, 045121(2005) for the energy contributions) 4322 4323 4324 4325 Chemical potential (Hartree) -0.175781250000 4326 4327*********************************************************** 4328*********************************************************** 4329 SCF history at MD=57 4330*********************************************************** 4331*********************************************************** 4332 4333 SCF= 1 NormRD= 1.000000000000 Uele= -63.839719834592 4334 SCF= 2 NormRD= 0.029984017349 Uele= -63.837437653009 4335 SCF= 3 NormRD= 0.023472665251 Uele= -63.836350196611 4336 SCF= 4 NormRD= 0.006225362844 Uele= -63.839092746984 4337 SCF= 5 NormRD= 0.002265306436 Uele= -63.837148802373 4338 SCF= 6 NormRD= 0.001232574712 Uele= -63.837526180709 4339 SCF= 7 NormRD= 0.000324585401 Uele= -63.837261892208 4340 SCF= 8 NormRD= 0.000162988607 Uele= -63.837458669564 4341 SCF= 9 NormRD= 0.000072555600 Uele= -63.837421480211 4342 SCF= 10 NormRD= 0.000026481454 Uele= -63.837414075485 4343 SCF= 11 NormRD= 0.000005028884 Uele= -63.837428856296 4344 SCF= 12 NormRD= 0.000002486259 Uele= -63.837426458681 4345 SCF= 13 NormRD= 0.000000631739 Uele= -63.837425826301 4346 SCF= 14 NormRD= 0.000000199921 Uele= -63.837425462332 4347 SCF= 15 NormRD= 0.000000067293 Uele= -63.837425728900 4348 SCF= 16 NormRD= 0.000000016467 Uele= -63.837425772284 4349 SCF= 17 NormRD= 0.000000003554 Uele= -63.837425739414 4350 SCF= 18 NormRD= 0.000000001248 Uele= -63.837425738013 4351 SCF= 19 NormRD= 0.000000000446 Uele= -63.837425739222 4352 SCF= 20 NormRD= 0.000000000103 Uele= -63.837425739634 4353 4354******************************************************* 4355 Total energy (Hartree) at MD =57 4356******************************************************* 4357 4358 Uele. -63.837425739634 4359 4360 Ukin. 164.832988174204 4361 UH0. -1131.317550231446 4362 UH1. 0.938253519007 4363 Una. -178.630888947941 4364 Unl. 26.577068976256 4365 Uxc0. -32.421446397723 4366 Uxc1. -32.421446397723 4367 Ucore. 951.111389136275 4368 Uhub. 0.000000000000 4369 Ucs. 0.000000000000 4370 Uzs. 0.000000000000 4371 Uzo. 0.000000000000 4372 Uef. 0.000000000000 4373 UvdW 0.000000000000 4374 Utot. -231.331632169091 4375 4376 Note: 4377 4378 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4379 4380 Uene: band energy 4381 Ukin: kinetic energy 4382 UH0: electric part of screened Coulomb energy 4383 UH1: difference electron-electron Coulomb energy 4384 Una: neutral atom potential energy 4385 Unl: non-local potential energy 4386 Uxc0: exchange-correlation energy for alpha spin 4387 Uxc1: exchange-correlation energy for beta spin 4388 Ucore: core-core Coulomb energy 4389 Uhub: LDA+U energy 4390 Ucs: constraint energy for spin orientation 4391 Uzs: Zeeman term for spin magnetic moment 4392 Uzo: Zeeman term for orbital magnetic moment 4393 Uef: electric energy by electric field 4394 UvdW: semi-empirical vdW energy 4395 4396 (see also PRB 72, 045121(2005) for the energy contributions) 4397 4398 4399 4400 Chemical potential (Hartree) -0.175781250000 4401 4402*********************************************************** 4403*********************************************************** 4404 SCF history at MD=58 4405*********************************************************** 4406*********************************************************** 4407 4408 SCF= 1 NormRD= 1.000000000000 Uele= -63.834467705441 4409 SCF= 2 NormRD= 0.013677449834 Uele= -63.834809018011 4410 SCF= 3 NormRD= 0.010687188126 Uele= -63.835300985813 4411 SCF= 4 NormRD= 0.005570825976 Uele= -63.839569390459 4412 SCF= 5 NormRD= 0.002171146449 Uele= -63.838086986500 4413 SCF= 6 NormRD= 0.000354943357 Uele= -63.838407782493 4414 SCF= 7 NormRD= 0.000197881218 Uele= -63.838673147302 4415 SCF= 8 NormRD= 0.000058075367 Uele= -63.838609296825 4416 SCF= 9 NormRD= 0.000038200213 Uele= -63.838598092648 4417 SCF= 10 NormRD= 0.000012902033 Uele= -63.838607280626 4418 SCF= 11 NormRD= 0.000002313578 Uele= -63.838604814619 4419 SCF= 12 NormRD= 0.000001226647 Uele= -63.838605144578 4420 SCF= 13 NormRD= 0.000000278208 Uele= -63.838605648398 4421 SCF= 14 NormRD= 0.000000100387 Uele= -63.838605753452 4422 SCF= 15 NormRD= 0.000000028366 Uele= -63.838605589830 4423 SCF= 16 NormRD= 0.000000008820 Uele= -63.838605603427 4424 SCF= 17 NormRD= 0.000000001784 Uele= -63.838605610415 4425 SCF= 18 NormRD= 0.000000000763 Uele= -63.838605610664 4426 4427******************************************************* 4428 Total energy (Hartree) at MD =58 4429******************************************************* 4430 4431 Uele. -63.838605610664 4432 4433 Ukin. 164.832723123022 4434 UH0. -1131.438647256337 4435 UH1. 0.938033520880 4436 Una. -178.624990398825 4437 Unl. 26.574932801769 4438 Uxc0. -32.421082550077 4439 Uxc1. -32.421082550077 4440 Ucore. 951.228403846503 4441 Uhub. 0.000000000000 4442 Ucs. 0.000000000000 4443 Uzs. 0.000000000000 4444 Uzo. 0.000000000000 4445 Uef. 0.000000000000 4446 UvdW 0.000000000000 4447 Utot. -231.331709463141 4448 4449 Note: 4450 4451 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4452 4453 Uene: band energy 4454 Ukin: kinetic energy 4455 UH0: electric part of screened Coulomb energy 4456 UH1: difference electron-electron Coulomb energy 4457 Una: neutral atom potential energy 4458 Unl: non-local potential energy 4459 Uxc0: exchange-correlation energy for alpha spin 4460 Uxc1: exchange-correlation energy for beta spin 4461 Ucore: core-core Coulomb energy 4462 Uhub: LDA+U energy 4463 Ucs: constraint energy for spin orientation 4464 Uzs: Zeeman term for spin magnetic moment 4465 Uzo: Zeeman term for orbital magnetic moment 4466 Uef: electric energy by electric field 4467 UvdW: semi-empirical vdW energy 4468 4469 (see also PRB 72, 045121(2005) for the energy contributions) 4470 4471 4472 4473 Chemical potential (Hartree) -0.175781250000 4474 4475*********************************************************** 4476*********************************************************** 4477 SCF history at MD=59 4478*********************************************************** 4479*********************************************************** 4480 4481 SCF= 1 NormRD= 1.000000000000 Uele= -63.844318886097 4482 SCF= 2 NormRD= 0.009638049799 Uele= -63.844217773479 4483 SCF= 3 NormRD= 0.007524778562 Uele= -63.844113503302 4484 SCF= 4 NormRD= 0.001926926401 Uele= -63.844079512552 4485 SCF= 5 NormRD= 0.000742889780 Uele= -63.844571815413 4486 SCF= 6 NormRD= 0.000532477711 Uele= -63.844157358365 4487 SCF= 7 NormRD= 0.000139769255 Uele= -63.844184384588 4488 SCF= 8 NormRD= 0.000045665323 Uele= -63.844232748425 4489 SCF= 9 NormRD= 0.000019977008 Uele= -63.844248426560 4490 SCF= 10 NormRD= 0.000008510177 Uele= -63.844251796710 4491 SCF= 11 NormRD= 0.000001646061 Uele= -63.844248115513 4492 SCF= 12 NormRD= 0.000000543815 Uele= -63.844246367647 4493 SCF= 13 NormRD= 0.000000154924 Uele= -63.844246917607 4494 SCF= 14 NormRD= 0.000000044699 Uele= -63.844247037145 4495 SCF= 15 NormRD= 0.000000015279 Uele= -63.844247014424 4496 SCF= 16 NormRD= 0.000000004879 Uele= -63.844246998647 4497 SCF= 17 NormRD= 0.000000001677 Uele= -63.844247002138 4498 SCF= 18 NormRD= 0.000000000344 Uele= -63.844247002463 4499 4500******************************************************* 4501 Total energy (Hartree) at MD =59 4502******************************************************* 4503 4504 Uele. -63.844247002463 4505 4506 Ukin. 164.838093242258 4507 UH0. -1131.532985062634 4508 UH1. 0.937834377460 4509 Una. -178.629114498688 4510 Unl. 26.573295106198 4511 Uxc0. -32.421726677307 4512 Uxc1. -32.421726677307 4513 Ucore. 951.324573048312 4514 Uhub. 0.000000000000 4515 Ucs. 0.000000000000 4516 Uzs. 0.000000000000 4517 Uzo. 0.000000000000 4518 Uef. 0.000000000000 4519 UvdW 0.000000000000 4520 Utot. -231.331757141707 4521 4522 Note: 4523 4524 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4525 4526 Uene: band energy 4527 Ukin: kinetic energy 4528 UH0: electric part of screened Coulomb energy 4529 UH1: difference electron-electron Coulomb energy 4530 Una: neutral atom potential energy 4531 Unl: non-local potential energy 4532 Uxc0: exchange-correlation energy for alpha spin 4533 Uxc1: exchange-correlation energy for beta spin 4534 Ucore: core-core Coulomb energy 4535 Uhub: LDA+U energy 4536 Ucs: constraint energy for spin orientation 4537 Uzs: Zeeman term for spin magnetic moment 4538 Uzo: Zeeman term for orbital magnetic moment 4539 Uef: electric energy by electric field 4540 UvdW: semi-empirical vdW energy 4541 4542 (see also PRB 72, 045121(2005) for the energy contributions) 4543 4544 4545 4546 Chemical potential (Hartree) -0.175781250000 4547 4548*********************************************************** 4549*********************************************************** 4550 SCF history at MD=60 4551*********************************************************** 4552*********************************************************** 4553 4554 SCF= 1 NormRD= 1.000000000000 Uele= -63.858837591950 4555 SCF= 2 NormRD= 0.015110080987 Uele= -63.857166419001 4556 SCF= 3 NormRD= 0.011826098517 Uele= -63.856140256666 4557 SCF= 4 NormRD= 0.004250792502 Uele= -63.852872314276 4558 SCF= 5 NormRD= 0.001496920834 Uele= -63.852617226873 4559 SCF= 6 NormRD= 0.000529858120 Uele= -63.852885122277 4560 SCF= 7 NormRD= 0.000238518788 Uele= -63.852538371644 4561 SCF= 8 NormRD= 0.000119067165 Uele= -63.852649800654 4562 SCF= 9 NormRD= 0.000018902751 Uele= -63.852641906436 4563 SCF= 10 NormRD= 0.000011069911 Uele= -63.852652731717 4564 SCF= 11 NormRD= 0.000001812833 Uele= -63.852652955623 4565 SCF= 12 NormRD= 0.000001019494 Uele= -63.852648452444 4566 SCF= 13 NormRD= 0.000000279000 Uele= -63.852649038452 4567 SCF= 14 NormRD= 0.000000054172 Uele= -63.852649498038 4568 SCF= 15 NormRD= 0.000000015078 Uele= -63.852649501045 4569 SCF= 16 NormRD= 0.000000004590 Uele= -63.852649485789 4570 SCF= 17 NormRD= 0.000000001480 Uele= -63.852649482887 4571 SCF= 18 NormRD= 0.000000000422 Uele= -63.852649484529 4572 SCF= 19 NormRD= 0.000000000110 Uele= -63.852649484544 4573 4574******************************************************* 4575 Total energy (Hartree) at MD =60 4576******************************************************* 4577 4578 Uele. -63.852649484544 4579 4580 Ukin. 164.852123637416 4581 UH0. -1131.665523768774 4582 UH1. 0.937626382461 4583 Una. -178.643647231396 4584 Unl. 26.570629756207 4585 Uxc0. -32.423406272298 4586 Uxc1. -32.423406272298 4587 Ucore. 951.463803001829 4588 Uhub. 0.000000000000 4589 Ucs. 0.000000000000 4590 Uzs. 0.000000000000 4591 Uzo. 0.000000000000 4592 Uef. 0.000000000000 4593 UvdW 0.000000000000 4594 Utot. -231.331800766854 4595 4596 Note: 4597 4598 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4599 4600 Uene: band energy 4601 Ukin: kinetic energy 4602 UH0: electric part of screened Coulomb energy 4603 UH1: difference electron-electron Coulomb energy 4604 Una: neutral atom potential energy 4605 Unl: non-local potential energy 4606 Uxc0: exchange-correlation energy for alpha spin 4607 Uxc1: exchange-correlation energy for beta spin 4608 Ucore: core-core Coulomb energy 4609 Uhub: LDA+U energy 4610 Ucs: constraint energy for spin orientation 4611 Uzs: Zeeman term for spin magnetic moment 4612 Uzo: Zeeman term for orbital magnetic moment 4613 Uef: electric energy by electric field 4614 UvdW: semi-empirical vdW energy 4615 4616 (see also PRB 72, 045121(2005) for the energy contributions) 4617 4618 4619 4620 Chemical potential (Hartree) -0.175781250000 4621 4622*********************************************************** 4623*********************************************************** 4624 SCF history at MD=61 4625*********************************************************** 4626*********************************************************** 4627 4628 SCF= 1 NormRD= 1.000000000000 Uele= -63.859117543759 4629 SCF= 2 NormRD= 0.018919796535 Uele= -63.859015593546 4630 SCF= 3 NormRD= 0.014987497005 Uele= -63.858803997800 4631 SCF= 4 NormRD= 0.003030593991 Uele= -63.857696695980 4632 SCF= 5 NormRD= 0.001643754716 Uele= -63.858482707467 4633 SCF= 6 NormRD= 0.000584918561 Uele= -63.857950393787 4634 SCF= 7 NormRD= 0.000185018273 Uele= -63.857870886484 4635 SCF= 8 NormRD= 0.000049344039 Uele= -63.857888088297 4636 SCF= 9 NormRD= 0.000029335715 Uele= -63.857921733760 4637 SCF= 10 NormRD= 0.000018044197 Uele= -63.857926015286 4638 SCF= 11 NormRD= 0.000001851270 Uele= -63.857914598237 4639 SCF= 12 NormRD= 0.000001061573 Uele= -63.857914479000 4640 SCF= 13 NormRD= 0.000000301768 Uele= -63.857914174257 4641 SCF= 14 NormRD= 0.000000058285 Uele= -63.857914412284 4642 SCF= 15 NormRD= 0.000000025383 Uele= -63.857914422373 4643 SCF= 16 NormRD= 0.000000006962 Uele= -63.857914398749 4644 SCF= 17 NormRD= 0.000000001653 Uele= -63.857914399137 4645 4646******************************************************* 4647 Total energy (Hartree) at MD =61 4648******************************************************* 4649 4650 Uele. -63.857914399137 4651 4652 Ukin. 164.865617196128 4653 UH0. -1131.687790655053 4654 UH1. 0.937728783505 4655 Una. -178.663417574497 4656 Unl. 26.570206851171 4657 Uxc0. -32.425181120966 4658 Uxc1. -32.425181120966 4659 Ucore. 951.496172681771 4660 Uhub. 0.000000000000 4661 Ucs. 0.000000000000 4662 Uzs. 0.000000000000 4663 Uzo. 0.000000000000 4664 Uef. 0.000000000000 4665 UvdW 0.000000000000 4666 Utot. -231.331844958908 4667 4668 Note: 4669 4670 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4671 4672 Uene: band energy 4673 Ukin: kinetic energy 4674 UH0: electric part of screened Coulomb energy 4675 UH1: difference electron-electron Coulomb energy 4676 Una: neutral atom potential energy 4677 Unl: non-local potential energy 4678 Uxc0: exchange-correlation energy for alpha spin 4679 Uxc1: exchange-correlation energy for beta spin 4680 Ucore: core-core Coulomb energy 4681 Uhub: LDA+U energy 4682 Ucs: constraint energy for spin orientation 4683 Uzs: Zeeman term for spin magnetic moment 4684 Uzo: Zeeman term for orbital magnetic moment 4685 Uef: electric energy by electric field 4686 UvdW: semi-empirical vdW energy 4687 4688 (see also PRB 72, 045121(2005) for the energy contributions) 4689 4690 4691 4692 Chemical potential (Hartree) -0.175781250000 4693 4694*********************************************************** 4695*********************************************************** 4696 SCF history at MD=62 4697*********************************************************** 4698*********************************************************** 4699 4700 SCF= 1 NormRD= 1.000000000000 Uele= -63.862161428937 4701 SCF= 2 NormRD= 0.016390720917 Uele= -63.863561334101 4702 SCF= 3 NormRD= 0.012797427137 Uele= -63.864203290749 4703 SCF= 4 NormRD= 0.003590827482 Uele= -63.861150428515 4704 SCF= 5 NormRD= 0.002288307097 Uele= -63.863694654083 4705 SCF= 6 NormRD= 0.000511999407 Uele= -63.863547726648 4706 SCF= 7 NormRD= 0.000229780290 Uele= -63.863577492111 4707 SCF= 8 NormRD= 0.000086826361 Uele= -63.863583236937 4708 SCF= 9 NormRD= 0.000036846503 Uele= -63.863548024955 4709 SCF= 10 NormRD= 0.000017057356 Uele= -63.863540159136 4710 SCF= 11 NormRD= 0.000002442645 Uele= -63.863545533433 4711 SCF= 12 NormRD= 0.000001218670 Uele= -63.863548230706 4712 SCF= 13 NormRD= 0.000000314788 Uele= -63.863547292573 4713 SCF= 14 NormRD= 0.000000088587 Uele= -63.863547024596 4714 SCF= 15 NormRD= 0.000000030495 Uele= -63.863547073852 4715 SCF= 16 NormRD= 0.000000007837 Uele= -63.863547105017 4716 SCF= 17 NormRD= 0.000000002985 Uele= -63.863547104424 4717 4718******************************************************* 4719 Total energy (Hartree) at MD =62 4720******************************************************* 4721 4722 Uele. -63.863547104424 4723 4724 Ukin. 164.880500000553 4725 UH0. -1131.760156104908 4726 UH1. 0.937739815311 4727 Una. -178.683515010125 4728 Unl. 26.569234145832 4729 Uxc0. -32.426991700570 4730 Uxc1. -32.426991700570 4731 Ucore. 951.578299056953 4732 Uhub. 0.000000000000 4733 Ucs. 0.000000000000 4734 Uzs. 0.000000000000 4735 Uzo. 0.000000000000 4736 Uef. 0.000000000000 4737 UvdW 0.000000000000 4738 Utot. -231.331881497525 4739 4740 Note: 4741 4742 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4743 4744 Uene: band energy 4745 Ukin: kinetic energy 4746 UH0: electric part of screened Coulomb energy 4747 UH1: difference electron-electron Coulomb energy 4748 Una: neutral atom potential energy 4749 Unl: non-local potential energy 4750 Uxc0: exchange-correlation energy for alpha spin 4751 Uxc1: exchange-correlation energy for beta spin 4752 Ucore: core-core Coulomb energy 4753 Uhub: LDA+U energy 4754 Ucs: constraint energy for spin orientation 4755 Uzs: Zeeman term for spin magnetic moment 4756 Uzo: Zeeman term for orbital magnetic moment 4757 Uef: electric energy by electric field 4758 UvdW: semi-empirical vdW energy 4759 4760 (see also PRB 72, 045121(2005) for the energy contributions) 4761 4762 4763 4764 Chemical potential (Hartree) -0.175781250000 4765 4766*********************************************************** 4767*********************************************************** 4768 SCF history at MD=63 4769*********************************************************** 4770*********************************************************** 4771 4772 SCF= 1 NormRD= 1.000000000000 Uele= -63.853474611782 4773 SCF= 2 NormRD= 0.014198802931 Uele= -63.856565295721 4774 SCF= 3 NormRD= 0.011048392601 Uele= -63.858372419043 4775 SCF= 4 NormRD= 0.004744633889 Uele= -63.862020555573 4776 SCF= 5 NormRD= 0.001865524238 Uele= -63.862588644841 4777 SCF= 6 NormRD= 0.000514148269 Uele= -63.862798818502 4778 SCF= 7 NormRD= 0.000252295162 Uele= -63.863228053012 4779 SCF= 8 NormRD= 0.000131311201 Uele= -63.863028840373 4780 SCF= 9 NormRD= 0.000021898216 Uele= -63.863022225057 4781 SCF= 10 NormRD= 0.000010187816 Uele= -63.863019616614 4782 SCF= 11 NormRD= 0.000002588162 Uele= -63.863013669591 4783 SCF= 12 NormRD= 0.000001267880 Uele= -63.863018965753 4784 SCF= 13 NormRD= 0.000000270565 Uele= -63.863019006103 4785 SCF= 14 NormRD= 0.000000074976 Uele= -63.863018413208 4786 SCF= 15 NormRD= 0.000000020980 Uele= -63.863018462093 4787 SCF= 16 NormRD= 0.000000008649 Uele= -63.863018475664 4788 SCF= 17 NormRD= 0.000000001561 Uele= -63.863018472306 4789 SCF= 18 NormRD= 0.000000000546 Uele= -63.863018471457 4790 4791******************************************************* 4792 Total energy (Hartree) at MD =63 4793******************************************************* 4794 4795 Uele. -63.863018471457 4796 4797 Ukin. 164.876844480799 4798 UH0. -1128.738488644409 4799 UH1. 0.937724433373 4800 Una. -178.680730214141 4801 Unl. 26.570459571815 4802 Uxc0. -32.426601425525 4803 Uxc1. -32.426601425525 4804 Ucore. 948.555486538893 4805 Uhub. 0.000000000000 4806 Ucs. 0.000000000000 4807 Uzs. 0.000000000000 4808 Uzo. 0.000000000000 4809 Uef. 0.000000000000 4810 UvdW 0.000000000000 4811 Utot. -231.331906684720 4812 4813 Note: 4814 4815 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4816 4817 Uene: band energy 4818 Ukin: kinetic energy 4819 UH0: electric part of screened Coulomb energy 4820 UH1: difference electron-electron Coulomb energy 4821 Una: neutral atom potential energy 4822 Unl: non-local potential energy 4823 Uxc0: exchange-correlation energy for alpha spin 4824 Uxc1: exchange-correlation energy for beta spin 4825 Ucore: core-core Coulomb energy 4826 Uhub: LDA+U energy 4827 Ucs: constraint energy for spin orientation 4828 Uzs: Zeeman term for spin magnetic moment 4829 Uzo: Zeeman term for orbital magnetic moment 4830 Uef: electric energy by electric field 4831 UvdW: semi-empirical vdW energy 4832 4833 (see also PRB 72, 045121(2005) for the energy contributions) 4834 4835 4836 4837 Chemical potential (Hartree) -0.175781250000 4838 4839*********************************************************** 4840*********************************************************** 4841 SCF history at MD=64 4842*********************************************************** 4843*********************************************************** 4844 4845 SCF= 1 NormRD= 1.000000000000 Uele= -63.854935092107 4846 SCF= 2 NormRD= 0.017063783265 Uele= -63.857331191242 4847 SCF= 3 NormRD= 0.013376653087 Uele= -63.859012995970 4848 SCF= 4 NormRD= 0.004806327892 Uele= -63.865040477653 4849 SCF= 5 NormRD= 0.002311557288 Uele= -63.863424658139 4850 SCF= 6 NormRD= 0.000424205824 Uele= -63.864223308447 4851 SCF= 7 NormRD= 0.000258194634 Uele= -63.864617330459 4852 SCF= 8 NormRD= 0.000127477975 Uele= -63.864513148497 4853 SCF= 9 NormRD= 0.000031061935 Uele= -63.864474734406 4854 SCF= 10 NormRD= 0.000012859218 Uele= -63.864464258633 4855 SCF= 11 NormRD= 0.000002600874 Uele= -63.864463605076 4856 SCF= 12 NormRD= 0.000001216598 Uele= -63.864469622617 4857 SCF= 13 NormRD= 0.000000306680 Uele= -63.864468946348 4858 SCF= 14 NormRD= 0.000000109760 Uele= -63.864468586241 4859 SCF= 15 NormRD= 0.000000028746 Uele= -63.864468609418 4860 SCF= 16 NormRD= 0.000000008407 Uele= -63.864468631851 4861 SCF= 17 NormRD= 0.000000001992 Uele= -63.864468632080 4862 4863******************************************************* 4864 Total energy (Hartree) at MD =64 4865******************************************************* 4866 4867 Uele. -63.864468632080 4868 4869 Ukin. 164.867594599029 4870 UH0. -1128.662161675916 4871 UH1. 0.937594192587 4872 Una. -178.671833319808 4873 Unl. 26.572426788967 4874 Uxc0. -32.425549674800 4875 Uxc1. -32.425549674800 4876 Ucore. 948.475532204284 4877 Uhub. 0.000000000000 4878 Ucs. 0.000000000000 4879 Uzs. 0.000000000000 4880 Uzo. 0.000000000000 4881 Uef. 0.000000000000 4882 UvdW 0.000000000000 4883 Utot. -231.331946560458 4884 4885 Note: 4886 4887 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4888 4889 Uene: band energy 4890 Ukin: kinetic energy 4891 UH0: electric part of screened Coulomb energy 4892 UH1: difference electron-electron Coulomb energy 4893 Una: neutral atom potential energy 4894 Unl: non-local potential energy 4895 Uxc0: exchange-correlation energy for alpha spin 4896 Uxc1: exchange-correlation energy for beta spin 4897 Ucore: core-core Coulomb energy 4898 Uhub: LDA+U energy 4899 Ucs: constraint energy for spin orientation 4900 Uzs: Zeeman term for spin magnetic moment 4901 Uzo: Zeeman term for orbital magnetic moment 4902 Uef: electric energy by electric field 4903 UvdW: semi-empirical vdW energy 4904 4905 (see also PRB 72, 045121(2005) for the energy contributions) 4906 4907 4908 4909 Chemical potential (Hartree) -0.175781250000 4910 4911*********************************************************** 4912*********************************************************** 4913 SCF history at MD=65 4914*********************************************************** 4915*********************************************************** 4916 4917 SCF= 1 NormRD= 1.000000000000 Uele= -63.860958113945 4918 SCF= 2 NormRD= 0.009757704077 Uele= -63.861428198453 4919 SCF= 3 NormRD= 0.007566452628 Uele= -63.861614494238 4920 SCF= 4 NormRD= 0.003193029864 Uele= -63.860902163321 4921 SCF= 5 NormRD= 0.001023869257 Uele= -63.861304174737 4922 SCF= 6 NormRD= 0.000403301814 Uele= -63.861087692721 4923 SCF= 7 NormRD= 0.000159146085 Uele= -63.861210445444 4924 SCF= 8 NormRD= 0.000046421117 Uele= -63.861135002566 4925 SCF= 9 NormRD= 0.000022785945 Uele= -63.861136430402 4926 SCF= 10 NormRD= 0.000010886234 Uele= -63.861140169819 4927 SCF= 11 NormRD= 0.000001297551 Uele= -63.861136374717 4928 SCF= 12 NormRD= 0.000000882777 Uele= -63.861136557275 4929 SCF= 13 NormRD= 0.000000134774 Uele= -63.861136677664 4930 SCF= 14 NormRD= 0.000000076167 Uele= -63.861136699463 4931 SCF= 15 NormRD= 0.000000017286 Uele= -63.861136668923 4932 SCF= 16 NormRD= 0.000000004330 Uele= -63.861136679445 4933 SCF= 17 NormRD= 0.000000001097 Uele= -63.861136678987 4934 4935******************************************************* 4936 Total energy (Hartree) at MD =65 4937******************************************************* 4938 4939 Uele. -63.861136678987 4940 4941 Ukin. 164.852238522580 4942 UH0. -1128.590440215248 4943 UH1. 0.937325542716 4944 Una. -178.651522163475 4945 Unl. 26.574001022084 4946 Uxc0. -32.423767805612 4947 Uxc1. -32.423767805612 4948 Ucore. 948.393947551865 4949 Uhub. 0.000000000000 4950 Ucs. 0.000000000000 4951 Uzs. 0.000000000000 4952 Uzo. 0.000000000000 4953 Uef. 0.000000000000 4954 UvdW 0.000000000000 4955 Utot. -231.331985350701 4956 4957 Note: 4958 4959 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 4960 4961 Uene: band energy 4962 Ukin: kinetic energy 4963 UH0: electric part of screened Coulomb energy 4964 UH1: difference electron-electron Coulomb energy 4965 Una: neutral atom potential energy 4966 Unl: non-local potential energy 4967 Uxc0: exchange-correlation energy for alpha spin 4968 Uxc1: exchange-correlation energy for beta spin 4969 Ucore: core-core Coulomb energy 4970 Uhub: LDA+U energy 4971 Ucs: constraint energy for spin orientation 4972 Uzs: Zeeman term for spin magnetic moment 4973 Uzo: Zeeman term for orbital magnetic moment 4974 Uef: electric energy by electric field 4975 UvdW: semi-empirical vdW energy 4976 4977 (see also PRB 72, 045121(2005) for the energy contributions) 4978 4979 4980 4981 Chemical potential (Hartree) -0.175781250000 4982 4983*********************************************************** 4984*********************************************************** 4985 SCF history at MD=66 4986*********************************************************** 4987*********************************************************** 4988 4989 SCF= 1 NormRD= 1.000000000000 Uele= -63.864752369020 4990 SCF= 2 NormRD= 0.022362615272 Uele= -63.862921168993 4991 SCF= 3 NormRD= 0.017556172302 Uele= -63.862015912273 4992 SCF= 4 NormRD= 0.004544236094 Uele= -63.864544721349 4993 SCF= 5 NormRD= 0.002442414517 Uele= -63.861252501885 4994 SCF= 6 NormRD= 0.000743833665 Uele= -63.861346195418 4995 SCF= 7 NormRD= 0.000277895568 Uele= -63.861157028577 4996 SCF= 8 NormRD= 0.000101691380 Uele= -63.861251563722 4997 SCF= 9 NormRD= 0.000050027698 Uele= -63.861287068659 4998 SCF= 10 NormRD= 0.000016897588 Uele= -63.861291736082 4999 SCF= 11 NormRD= 0.000002707962 Uele= -63.861283951791 5000 SCF= 12 NormRD= 0.000001787749 Uele= -63.861281646379 5001 SCF= 13 NormRD= 0.000000295827 Uele= -63.861281409577 5002 SCF= 14 NormRD= 0.000000131600 Uele= -63.861282138163 5003 SCF= 15 NormRD= 0.000000032749 Uele= -63.861282100142 5004 SCF= 16 NormRD= 0.000000007877 Uele= -63.861282035333 5005 SCF= 17 NormRD= 0.000000002865 Uele= -63.861282040779 5006 SCF= 18 NormRD= 0.000000000778 Uele= -63.861282042177 5007 SCF= 19 NormRD= 0.000000000221 Uele= -63.861282042402 5008 5009******************************************************* 5010 Total energy (Hartree) at MD =66 5011******************************************************* 5012 5013 Uele. -63.861282042402 5014 5015 Ukin. 164.847468125374 5016 UH0. -1128.491131049706 5017 UH1. 0.937277840322 5018 Una. -178.646630058745 5019 Unl. 26.574693691645 5020 Uxc0. -32.423284387490 5021 Uxc1. -32.423284387490 5022 Ucore. 948.292860136851 5023 Uhub. 0.000000000000 5024 Ucs. 0.000000000000 5025 Uzs. 0.000000000000 5026 Uzo. 0.000000000000 5027 Uef. 0.000000000000 5028 UvdW 0.000000000000 5029 Utot. -231.332030089239 5030 5031 Note: 5032 5033 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5034 5035 Uene: band energy 5036 Ukin: kinetic energy 5037 UH0: electric part of screened Coulomb energy 5038 UH1: difference electron-electron Coulomb energy 5039 Una: neutral atom potential energy 5040 Unl: non-local potential energy 5041 Uxc0: exchange-correlation energy for alpha spin 5042 Uxc1: exchange-correlation energy for beta spin 5043 Ucore: core-core Coulomb energy 5044 Uhub: LDA+U energy 5045 Ucs: constraint energy for spin orientation 5046 Uzs: Zeeman term for spin magnetic moment 5047 Uzo: Zeeman term for orbital magnetic moment 5048 Uef: electric energy by electric field 5049 UvdW: semi-empirical vdW energy 5050 5051 (see also PRB 72, 045121(2005) for the energy contributions) 5052 5053 5054 5055 Chemical potential (Hartree) -0.175781250000 5056 5057*********************************************************** 5058*********************************************************** 5059 SCF history at MD=67 5060*********************************************************** 5061*********************************************************** 5062 5063 SCF= 1 NormRD= 1.000000000000 Uele= -63.863012513650 5064 SCF= 2 NormRD= 0.012045638899 Uele= -63.861419736049 5065 SCF= 3 NormRD= 0.009420584283 Uele= -63.860383613385 5066 SCF= 4 NormRD= 0.002655227345 Uele= -63.859119392091 5067 SCF= 5 NormRD= 0.000866718591 Uele= -63.858131760569 5068 SCF= 6 NormRD= 0.000646828664 Uele= -63.857429732559 5069 SCF= 7 NormRD= 0.000144672387 Uele= -63.857496407985 5070 SCF= 8 NormRD= 0.000055180260 Uele= -63.857550615642 5071 SCF= 9 NormRD= 0.000027275760 Uele= -63.857578133660 5072 SCF= 10 NormRD= 0.000011220701 Uele= -63.857583646095 5073 SCF= 11 NormRD= 0.000001680245 Uele= -63.857577424283 5074 SCF= 12 NormRD= 0.000000787377 Uele= -63.857575040354 5075 SCF= 13 NormRD= 0.000000267077 Uele= -63.857574987983 5076 SCF= 14 NormRD= 0.000000064756 Uele= -63.857575463047 5077 SCF= 15 NormRD= 0.000000025227 Uele= -63.857575424570 5078 SCF= 16 NormRD= 0.000000005593 Uele= -63.857575402551 5079 SCF= 17 NormRD= 0.000000001329 Uele= -63.857575403720 5080 SCF= 18 NormRD= 0.000000000440 Uele= -63.857575404297 5081 5082******************************************************* 5083 Total energy (Hartree) at MD =67 5084******************************************************* 5085 5086 Uele. -63.857575404297 5087 5088 Ukin. 164.849852614631 5089 UH0. -1128.428226024552 5090 UH1. 0.937352595017 5091 Una. -178.647222352538 5092 Unl. 26.573380948084 5093 Uxc0. -32.423521120737 5094 Uxc1. -32.423521120737 5095 Ucore. 948.229839155287 5096 Uhub. 0.000000000000 5097 Ucs. 0.000000000000 5098 Uzs. 0.000000000000 5099 Uzo. 0.000000000000 5100 Uef. 0.000000000000 5101 UvdW 0.000000000000 5102 Utot. -231.332065305547 5103 5104 Note: 5105 5106 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5107 5108 Uene: band energy 5109 Ukin: kinetic energy 5110 UH0: electric part of screened Coulomb energy 5111 UH1: difference electron-electron Coulomb energy 5112 Una: neutral atom potential energy 5113 Unl: non-local potential energy 5114 Uxc0: exchange-correlation energy for alpha spin 5115 Uxc1: exchange-correlation energy for beta spin 5116 Ucore: core-core Coulomb energy 5117 Uhub: LDA+U energy 5118 Ucs: constraint energy for spin orientation 5119 Uzs: Zeeman term for spin magnetic moment 5120 Uzo: Zeeman term for orbital magnetic moment 5121 Uef: electric energy by electric field 5122 UvdW: semi-empirical vdW energy 5123 5124 (see also PRB 72, 045121(2005) for the energy contributions) 5125 5126 5127 5128 Chemical potential (Hartree) -0.175781250000 5129 5130*********************************************************** 5131*********************************************************** 5132 SCF history at MD=68 5133*********************************************************** 5134*********************************************************** 5135 5136 SCF= 1 NormRD= 1.000000000000 Uele= -63.863257830878 5137 SCF= 2 NormRD= 0.017955938657 Uele= -63.861265188759 5138 SCF= 3 NormRD= 0.014147217683 Uele= -63.859997207670 5139 SCF= 4 NormRD= 0.003873048315 Uele= -63.855738729005 5140 SCF= 5 NormRD= 0.001781315203 Uele= -63.857187715600 5141 SCF= 6 NormRD= 0.000619792151 Uele= -63.856598207176 5142 SCF= 7 NormRD= 0.000199492860 Uele= -63.856464047889 5143 SCF= 8 NormRD= 0.000073321919 Uele= -63.856611510047 5144 SCF= 9 NormRD= 0.000045506123 Uele= -63.856617677161 5145 SCF= 10 NormRD= 0.000013426091 Uele= -63.856622591123 5146 SCF= 11 NormRD= 0.000002362207 Uele= -63.856621416687 5147 SCF= 12 NormRD= 0.000001304793 Uele= -63.856617966902 5148 SCF= 13 NormRD= 0.000000312958 Uele= -63.856618057679 5149 SCF= 14 NormRD= 0.000000080230 Uele= -63.856618612336 5150 SCF= 15 NormRD= 0.000000021725 Uele= -63.856618570066 5151 SCF= 16 NormRD= 0.000000007927 Uele= -63.856618552923 5152 SCF= 17 NormRD= 0.000000001549 Uele= -63.856618557438 5153 SCF= 18 NormRD= 0.000000000335 Uele= -63.856618557327 5154 5155******************************************************* 5156 Total energy (Hartree) at MD =68 5157******************************************************* 5158 5159 Uele. -63.856618557327 5160 5161 Ukin. 164.862091401881 5162 UH0. -1128.385178289445 5163 UH1. 0.937601857435 5164 Una. -178.661547591219 5165 Unl. 26.571339110765 5166 Uxc0. -32.424845557639 5167 Uxc1. -32.424845557639 5168 Ucore. 948.193283005045 5169 Uhub. 0.000000000000 5170 Ucs. 0.000000000000 5171 Uzs. 0.000000000000 5172 Uzo. 0.000000000000 5173 Uef. 0.000000000000 5174 UvdW 0.000000000000 5175 Utot. -231.332101620816 5176 5177 Note: 5178 5179 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5180 5181 Uene: band energy 5182 Ukin: kinetic energy 5183 UH0: electric part of screened Coulomb energy 5184 UH1: difference electron-electron Coulomb energy 5185 Una: neutral atom potential energy 5186 Unl: non-local potential energy 5187 Uxc0: exchange-correlation energy for alpha spin 5188 Uxc1: exchange-correlation energy for beta spin 5189 Ucore: core-core Coulomb energy 5190 Uhub: LDA+U energy 5191 Ucs: constraint energy for spin orientation 5192 Uzs: Zeeman term for spin magnetic moment 5193 Uzo: Zeeman term for orbital magnetic moment 5194 Uef: electric energy by electric field 5195 UvdW: semi-empirical vdW energy 5196 5197 (see also PRB 72, 045121(2005) for the energy contributions) 5198 5199 5200 5201 Chemical potential (Hartree) -0.175781250000 5202 5203*********************************************************** 5204*********************************************************** 5205 SCF history at MD=69 5206*********************************************************** 5207*********************************************************** 5208 5209 SCF= 1 NormRD= 1.000000000000 Uele= -63.837513625748 5210 SCF= 2 NormRD= 0.021825313490 Uele= -63.843200808421 5211 SCF= 3 NormRD= 0.017063925282 Uele= -63.846587498312 5212 SCF= 4 NormRD= 0.004759247685 Uele= -63.852111067827 5213 SCF= 5 NormRD= 0.002005752988 Uele= -63.853008597100 5214 SCF= 6 NormRD= 0.000828603885 Uele= -63.854351276101 5215 SCF= 7 NormRD= 0.000348070783 Uele= -63.854640646476 5216 SCF= 8 NormRD= 0.000079931453 Uele= -63.854437488972 5217 SCF= 9 NormRD= 0.000059068323 Uele= -63.854407157498 5218 SCF= 10 NormRD= 0.000020208837 Uele= -63.854390330799 5219 SCF= 11 NormRD= 0.000004274404 Uele= -63.854391404001 5220 SCF= 12 NormRD= 0.000001625984 Uele= -63.854399631132 5221 SCF= 13 NormRD= 0.000000374959 Uele= -63.854398663487 5222 SCF= 14 NormRD= 0.000000110144 Uele= -63.854398115542 5223 SCF= 15 NormRD= 0.000000035016 Uele= -63.854398245830 5224 SCF= 16 NormRD= 0.000000013568 Uele= -63.854398274841 5225 SCF= 17 NormRD= 0.000000002432 Uele= -63.854398257928 5226 SCF= 18 NormRD= 0.000000001047 Uele= -63.854398257563 5227 5228******************************************************* 5229 Total energy (Hartree) at MD =69 5230******************************************************* 5231 5232 Uele. -63.854398257563 5233 5234 Ukin. 164.871957958524 5235 UH0. -1128.378713212311 5236 UH1. 0.937761774247 5237 Una. -178.671502051621 5238 Unl. 26.569453271834 5239 Uxc0. -32.425839630153 5240 Uxc1. -32.425839630153 5241 Ucore. 948.190566404069 5242 Uhub. 0.000000000000 5243 Ucs. 0.000000000000 5244 Uzs. 0.000000000000 5245 Uzo. 0.000000000000 5246 Uef. 0.000000000000 5247 UvdW 0.000000000000 5248 Utot. -231.332155115564 5249 5250 Note: 5251 5252 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5253 5254 Uene: band energy 5255 Ukin: kinetic energy 5256 UH0: electric part of screened Coulomb energy 5257 UH1: difference electron-electron Coulomb energy 5258 Una: neutral atom potential energy 5259 Unl: non-local potential energy 5260 Uxc0: exchange-correlation energy for alpha spin 5261 Uxc1: exchange-correlation energy for beta spin 5262 Ucore: core-core Coulomb energy 5263 Uhub: LDA+U energy 5264 Ucs: constraint energy for spin orientation 5265 Uzs: Zeeman term for spin magnetic moment 5266 Uzo: Zeeman term for orbital magnetic moment 5267 Uef: electric energy by electric field 5268 UvdW: semi-empirical vdW energy 5269 5270 (see also PRB 72, 045121(2005) for the energy contributions) 5271 5272 5273 5274 Chemical potential (Hartree) -0.175781250000 5275 5276*********************************************************** 5277*********************************************************** 5278 SCF history at MD=70 5279*********************************************************** 5280*********************************************************** 5281 5282 SCF= 1 NormRD= 1.000000000000 Uele= -63.855729706374 5283 SCF= 2 NormRD= 0.015618804411 Uele= -63.855999185683 5284 SCF= 3 NormRD= 0.012382318786 Uele= -63.856231880921 5285 SCF= 4 NormRD= 0.001825196676 Uele= -63.856786597642 5286 SCF= 5 NormRD= 0.000885710597 Uele= -63.857305908866 5287 SCF= 6 NormRD= 0.000669868351 Uele= -63.857608299705 5288 SCF= 7 NormRD= 0.000114685551 Uele= -63.857607287894 5289 SCF= 8 NormRD= 0.000056805395 Uele= -63.857556186058 5290 SCF= 9 NormRD= 0.000027866516 Uele= -63.857567760139 5291 SCF= 10 NormRD= 0.000007849988 Uele= -63.857558515111 5292 SCF= 11 NormRD= 0.000001692505 Uele= -63.857565116553 5293 SCF= 12 NormRD= 0.000000791861 Uele= -63.857565160113 5294 SCF= 13 NormRD= 0.000000192980 Uele= -63.857565167919 5295 SCF= 14 NormRD= 0.000000048923 Uele= -63.857565067393 5296 SCF= 15 NormRD= 0.000000015609 Uele= -63.857565075643 5297 SCF= 16 NormRD= 0.000000004420 Uele= -63.857565087162 5298 SCF= 17 NormRD= 0.000000001149 Uele= -63.857565083207 5299 SCF= 18 NormRD= 0.000000000295 Uele= -63.857565082687 5300 5301******************************************************* 5302 Total energy (Hartree) at MD =70 5303******************************************************* 5304 5305 Uele. -63.857565082687 5306 5307 Ukin. 164.878129115473 5308 UH0. -1128.396581523828 5309 UH1. 0.937800615816 5310 Una. -178.679119333222 5311 Unl. 26.568916404989 5312 Uxc0. -32.426455706980 5313 Uxc1. -32.426455706980 5314 Ucore. 948.211574311816 5315 Uhub. 0.000000000000 5316 Ucs. 0.000000000000 5317 Uzs. 0.000000000000 5318 Uzo. 0.000000000000 5319 Uef. 0.000000000000 5320 UvdW 0.000000000000 5321 Utot. -231.332191822918 5322 5323 Note: 5324 5325 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5326 5327 Uene: band energy 5328 Ukin: kinetic energy 5329 UH0: electric part of screened Coulomb energy 5330 UH1: difference electron-electron Coulomb energy 5331 Una: neutral atom potential energy 5332 Unl: non-local potential energy 5333 Uxc0: exchange-correlation energy for alpha spin 5334 Uxc1: exchange-correlation energy for beta spin 5335 Ucore: core-core Coulomb energy 5336 Uhub: LDA+U energy 5337 Ucs: constraint energy for spin orientation 5338 Uzs: Zeeman term for spin magnetic moment 5339 Uzo: Zeeman term for orbital magnetic moment 5340 Uef: electric energy by electric field 5341 UvdW: semi-empirical vdW energy 5342 5343 (see also PRB 72, 045121(2005) for the energy contributions) 5344 5345 5346 5347 Chemical potential (Hartree) -0.175781250000 5348 5349*********************************************************** 5350*********************************************************** 5351 SCF history at MD=71 5352*********************************************************** 5353*********************************************************** 5354 5355 SCF= 1 NormRD= 1.000000000000 Uele= -63.868869480254 5356 SCF= 2 NormRD= 0.023997403769 Uele= -63.867554850935 5357 SCF= 3 NormRD= 0.018994804460 Uele= -63.866713534537 5358 SCF= 4 NormRD= 0.004007887746 Uele= -63.865744037064 5359 SCF= 5 NormRD= 0.001724293605 Uele= -63.866329400464 5360 SCF= 6 NormRD= 0.000894706129 Uele= -63.865443338821 5361 SCF= 7 NormRD= 0.000197334251 Uele= -63.865369873302 5362 SCF= 8 NormRD= 0.000044299085 Uele= -63.865576554074 5363 SCF= 9 NormRD= 0.000023596176 Uele= -63.865585828512 5364 SCF= 10 NormRD= 0.000013789362 Uele= -63.865592849419 5365 SCF= 11 NormRD= 0.000003699841 Uele= -63.865585487917 5366 SCF= 12 NormRD= 0.000001476072 Uele= -63.865580932931 5367 SCF= 13 NormRD= 0.000000431475 Uele= -63.865582333310 5368 SCF= 14 NormRD= 0.000000091448 Uele= -63.865582924113 5369 SCF= 15 NormRD= 0.000000031570 Uele= -63.865582857739 5370 SCF= 16 NormRD= 0.000000010120 Uele= -63.865582842669 5371 SCF= 17 NormRD= 0.000000002373 Uele= -63.865582838437 5372 SCF= 18 NormRD= 0.000000000610 Uele= -63.865582840317 5373 SCF= 19 NormRD= 0.000000000252 Uele= -63.865582840455 5374 5375******************************************************* 5376 Total energy (Hartree) at MD =71 5377******************************************************* 5378 5379 Uele. -63.865582840455 5380 5381 Ukin. 164.878145952247 5382 UH0. -1128.362155533768 5383 UH1. 0.937804889663 5384 Una. -178.683711260808 5385 Unl. 26.569787833430 5386 Uxc0. -32.426616280157 5387 Uxc1. -32.426616280157 5388 Ucore. 948.181158958478 5389 Uhub. 0.000000000000 5390 Ucs. 0.000000000000 5391 Uzs. 0.000000000000 5392 Uzo. 0.000000000000 5393 Uef. 0.000000000000 5394 UvdW 0.000000000000 5395 Utot. -231.332201721071 5396 5397 Note: 5398 5399 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5400 5401 Uene: band energy 5402 Ukin: kinetic energy 5403 UH0: electric part of screened Coulomb energy 5404 UH1: difference electron-electron Coulomb energy 5405 Una: neutral atom potential energy 5406 Unl: non-local potential energy 5407 Uxc0: exchange-correlation energy for alpha spin 5408 Uxc1: exchange-correlation energy for beta spin 5409 Ucore: core-core Coulomb energy 5410 Uhub: LDA+U energy 5411 Ucs: constraint energy for spin orientation 5412 Uzs: Zeeman term for spin magnetic moment 5413 Uzo: Zeeman term for orbital magnetic moment 5414 Uef: electric energy by electric field 5415 UvdW: semi-empirical vdW energy 5416 5417 (see also PRB 72, 045121(2005) for the energy contributions) 5418 5419 5420 5421 Chemical potential (Hartree) -0.175781250000 5422 5423*********************************************************** 5424*********************************************************** 5425 SCF history at MD=72 5426*********************************************************** 5427*********************************************************** 5428 5429 SCF= 1 NormRD= 1.000000000000 Uele= -63.861096022994 5430 SCF= 2 NormRD= 0.004726096074 Uele= -63.862014959078 5431 SCF= 3 NormRD= 0.003711029936 Uele= -63.862568773307 5432 SCF= 4 NormRD= 0.001363393769 Uele= -63.863573184803 5433 SCF= 5 NormRD= 0.000504406981 Uele= -63.863598118104 5434 SCF= 6 NormRD= 0.000196507170 Uele= -63.863894789438 5435 SCF= 7 NormRD= 0.000070874232 Uele= -63.863942467104 5436 SCF= 8 NormRD= 0.000036563763 Uele= -63.863892141306 5437 SCF= 9 NormRD= 0.000012005787 Uele= -63.863880779478 5438 SCF= 10 NormRD= 0.000003881751 Uele= -63.863880076220 5439 SCF= 11 NormRD= 0.000000801132 Uele= -63.863879718427 5440 SCF= 12 NormRD= 0.000000345931 Uele= -63.863881627929 5441 SCF= 13 NormRD= 0.000000097143 Uele= -63.863881323670 5442 SCF= 14 NormRD= 0.000000027451 Uele= -63.863881144801 5443 SCF= 15 NormRD= 0.000000009642 Uele= -63.863881168109 5444 SCF= 16 NormRD= 0.000000002818 Uele= -63.863881175790 5445 SCF= 17 NormRD= 0.000000000518 Uele= -63.863881175387 5446 5447******************************************************* 5448 Total energy (Hartree) at MD =72 5449******************************************************* 5450 5451 Uele. -63.863881175387 5452 5453 Ukin. 164.874523582016 5454 UH0. -1128.332726463963 5455 UH1. 0.937777389905 5456 Una. -178.678199259051 5457 Unl. 26.569842258826 5458 Uxc0. -32.426160653165 5459 Uxc1. -32.426160653165 5460 Ucore. 948.148891038504 5461 Uhub. 0.000000000000 5462 Ucs. 0.000000000000 5463 Uzs. 0.000000000000 5464 Uzo. 0.000000000000 5465 Uef. 0.000000000000 5466 UvdW 0.000000000000 5467 Utot. -231.332212760093 5468 5469 Note: 5470 5471 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5472 5473 Uene: band energy 5474 Ukin: kinetic energy 5475 UH0: electric part of screened Coulomb energy 5476 UH1: difference electron-electron Coulomb energy 5477 Una: neutral atom potential energy 5478 Unl: non-local potential energy 5479 Uxc0: exchange-correlation energy for alpha spin 5480 Uxc1: exchange-correlation energy for beta spin 5481 Ucore: core-core Coulomb energy 5482 Uhub: LDA+U energy 5483 Ucs: constraint energy for spin orientation 5484 Uzs: Zeeman term for spin magnetic moment 5485 Uzo: Zeeman term for orbital magnetic moment 5486 Uef: electric energy by electric field 5487 UvdW: semi-empirical vdW energy 5488 5489 (see also PRB 72, 045121(2005) for the energy contributions) 5490 5491 5492 5493 Chemical potential (Hartree) -0.175781250000 5494 5495*********************************************************** 5496*********************************************************** 5497 SCF history at MD=73 5498*********************************************************** 5499*********************************************************** 5500 5501 SCF= 1 NormRD= 1.000000000000 Uele= -63.834598536994 5502 SCF= 2 NormRD= 0.129807740707 Uele= -63.840393371395 5503 SCF= 3 NormRD= 0.102451510244 Uele= -63.843908748533 5504 SCF= 4 NormRD= 0.081026413511 Uele= -63.846090787057 5505 SCF= 5 NormRD= 0.064184101768 Uele= -63.847484886407 5506 SCF= 6 NormRD= 0.002725189825 Uele= -63.851598087924 5507 SCF= 7 NormRD= 0.000745369594 Uele= -63.851965187947 5508 SCF= 8 NormRD= 0.000593476633 Uele= -63.851321128950 5509 SCF= 9 NormRD= 0.000151294466 Uele= -63.851666038104 5510 SCF= 10 NormRD= 0.000086456386 Uele= -63.851677799702 5511 SCF= 11 NormRD= 0.000071158648 Uele= -63.851703641564 5512 SCF= 12 NormRD= 0.000007199504 Uele= -63.851679194937 5513 SCF= 13 NormRD= 0.000005169888 Uele= -63.851670688156 5514 SCF= 14 NormRD= 0.000001008595 Uele= -63.851673582836 5515 SCF= 15 NormRD= 0.000000287628 Uele= -63.851674854467 5516 SCF= 16 NormRD= 0.000000081536 Uele= -63.851674867618 5517 SCF= 17 NormRD= 0.000000024277 Uele= -63.851674725099 5518 SCF= 18 NormRD= 0.000000007990 Uele= -63.851674754889 5519 SCF= 19 NormRD= 0.000000001811 Uele= -63.851674759118 5520 SCF= 20 NormRD= 0.000000000728 Uele= -63.851674757265 5521 SCF= 21 NormRD= 0.000000000088 Uele= -63.851674757418 5522 5523******************************************************* 5524 Total energy (Hartree) at MD =73 5525******************************************************* 5526 5527 Uele. -63.851674757418 5528 5529 Ukin. 164.844269445723 5530 UH0. -1128.270961621204 5531 UH1. 0.937686886831 5532 Una. -178.632300263193 5533 Unl. 26.570181970622 5534 Uxc0. -32.422189831378 5535 Uxc1. -32.422189831378 5536 Ucore. 948.063252581549 5537 Uhub. 0.000000000000 5538 Ucs. 0.000000000000 5539 Uzs. 0.000000000000 5540 Uzo. 0.000000000000 5541 Uef. 0.000000000000 5542 UvdW 0.000000000000 5543 Utot. -231.332250662429 5544 5545 Note: 5546 5547 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5548 5549 Uene: band energy 5550 Ukin: kinetic energy 5551 UH0: electric part of screened Coulomb energy 5552 UH1: difference electron-electron Coulomb energy 5553 Una: neutral atom potential energy 5554 Unl: non-local potential energy 5555 Uxc0: exchange-correlation energy for alpha spin 5556 Uxc1: exchange-correlation energy for beta spin 5557 Ucore: core-core Coulomb energy 5558 Uhub: LDA+U energy 5559 Ucs: constraint energy for spin orientation 5560 Uzs: Zeeman term for spin magnetic moment 5561 Uzo: Zeeman term for orbital magnetic moment 5562 Uef: electric energy by electric field 5563 UvdW: semi-empirical vdW energy 5564 5565 (see also PRB 72, 045121(2005) for the energy contributions) 5566 5567 5568 5569 Chemical potential (Hartree) -0.175781250000 5570 5571*********************************************************** 5572*********************************************************** 5573 SCF history at MD=74 5574*********************************************************** 5575*********************************************************** 5576 5577 SCF= 1 NormRD= 1.000000000000 Uele= -63.863334380612 5578 SCF= 2 NormRD= 0.011815066647 Uele= -63.861236207596 5579 SCF= 3 NormRD= 0.009233741518 Uele= -63.860065225490 5580 SCF= 4 NormRD= 0.003219794027 Uele= -63.860184673477 5581 SCF= 5 NormRD= 0.001115729556 Uele= -63.858707072960 5582 SCF= 6 NormRD= 0.000462600620 Uele= -63.858268037518 5583 SCF= 7 NormRD= 0.000114155423 Uele= -63.858371851263 5584 SCF= 8 NormRD= 0.000027010566 Uele= -63.858373799964 5585 SCF= 9 NormRD= 0.000014330841 Uele= -63.858391558316 5586 SCF= 10 NormRD= 0.000008308835 Uele= -63.858401278846 5587 SCF= 11 NormRD= 0.000003010361 Uele= -63.858397056026 5588 SCF= 12 NormRD= 0.000000876950 Uele= -63.858393239689 5589 SCF= 13 NormRD= 0.000000257799 Uele= -63.858393852222 5590 SCF= 14 NormRD= 0.000000057882 Uele= -63.858394255325 5591 SCF= 15 NormRD= 0.000000017518 Uele= -63.858394221871 5592 SCF= 16 NormRD= 0.000000007852 Uele= -63.858394194294 5593 SCF= 17 NormRD= 0.000000001432 Uele= -63.858394203620 5594 SCF= 18 NormRD= 0.000000000620 Uele= -63.858394204143 5595 5596******************************************************* 5597 Total energy (Hartree) at MD =74 5598******************************************************* 5599 5600 Uele. -63.858394204143 5601 5602 Ukin. 164.854311829938 5603 UH0. -1128.023659812355 5604 UH1. 0.937768327021 5605 Una. -178.649082465259 5606 Unl. 26.570312997422 5607 Uxc0. -32.423557887048 5608 Uxc1. -32.423557887048 5609 Ucore. 947.825179429899 5610 Uhub. 0.000000000000 5611 Ucs. 0.000000000000 5612 Uzs. 0.000000000000 5613 Uzo. 0.000000000000 5614 Uef. 0.000000000000 5615 UvdW 0.000000000000 5616 Utot. -231.332285467429 5617 5618 Note: 5619 5620 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5621 5622 Uene: band energy 5623 Ukin: kinetic energy 5624 UH0: electric part of screened Coulomb energy 5625 UH1: difference electron-electron Coulomb energy 5626 Una: neutral atom potential energy 5627 Unl: non-local potential energy 5628 Uxc0: exchange-correlation energy for alpha spin 5629 Uxc1: exchange-correlation energy for beta spin 5630 Ucore: core-core Coulomb energy 5631 Uhub: LDA+U energy 5632 Ucs: constraint energy for spin orientation 5633 Uzs: Zeeman term for spin magnetic moment 5634 Uzo: Zeeman term for orbital magnetic moment 5635 Uef: electric energy by electric field 5636 UvdW: semi-empirical vdW energy 5637 5638 (see also PRB 72, 045121(2005) for the energy contributions) 5639 5640 5641 5642 Chemical potential (Hartree) -0.175781250000 5643 5644*********************************************************** 5645*********************************************************** 5646 SCF history at MD=75 5647*********************************************************** 5648*********************************************************** 5649 5650 SCF= 1 NormRD= 1.000000000000 Uele= -63.859972450092 5651 SCF= 2 NormRD= 0.001199125263 Uele= -63.860055739659 5652 SCF= 3 NormRD= 0.000952579376 Uele= -63.860111674661 5653 SCF= 4 NormRD= 0.000664896820 Uele= -63.860295635257 5654 SCF= 5 NormRD= 0.000113629969 Uele= -63.860248367167 5655 SCF= 6 NormRD= 0.000023223567 Uele= -63.860297334387 5656 SCF= 7 NormRD= 0.000011098176 Uele= -63.860311277694 5657 SCF= 8 NormRD= 0.000005487840 Uele= -63.860305960785 5658 SCF= 9 NormRD= 0.000002296403 Uele= -63.860305642368 5659 SCF= 10 NormRD= 0.000000733334 Uele= -63.860304089903 5660 SCF= 11 NormRD= 0.000000149533 Uele= -63.860304635826 5661 SCF= 12 NormRD= 0.000000049497 Uele= -63.860304770082 5662 SCF= 13 NormRD= 0.000000015313 Uele= -63.860304718638 5663 SCF= 14 NormRD= 0.000000003998 Uele= -63.860304714765 5664 SCF= 15 NormRD= 0.000000001542 Uele= -63.860304717444 5665 SCF= 16 NormRD= 0.000000000454 Uele= -63.860304717059 5666 5667******************************************************* 5668 Total energy (Hartree) at MD =75 5669******************************************************* 5670 5671 Uele. -63.860304717059 5672 5673 Ukin. 164.856450969689 5674 UH0. -1128.038542632719 5675 UH1. 0.937790185157 5676 Una. -178.652877860250 5677 Unl. 26.570377796541 5678 Uxc0. -32.423850501782 5679 Uxc1. -32.423850501782 5680 Ucore. 947.842215261589 5681 Uhub. 0.000000000000 5682 Ucs. 0.000000000000 5683 Uzs. 0.000000000000 5684 Uzo. 0.000000000000 5685 Uef. 0.000000000000 5686 UvdW 0.000000000000 5687 Utot. -231.332287283556 5688 5689 Note: 5690 5691 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5692 5693 Uene: band energy 5694 Ukin: kinetic energy 5695 UH0: electric part of screened Coulomb energy 5696 UH1: difference electron-electron Coulomb energy 5697 Una: neutral atom potential energy 5698 Unl: non-local potential energy 5699 Uxc0: exchange-correlation energy for alpha spin 5700 Uxc1: exchange-correlation energy for beta spin 5701 Ucore: core-core Coulomb energy 5702 Uhub: LDA+U energy 5703 Ucs: constraint energy for spin orientation 5704 Uzs: Zeeman term for spin magnetic moment 5705 Uzo: Zeeman term for orbital magnetic moment 5706 Uef: electric energy by electric field 5707 UvdW: semi-empirical vdW energy 5708 5709 (see also PRB 72, 045121(2005) for the energy contributions) 5710 5711 5712 5713 Chemical potential (Hartree) -0.175781250000 5714 5715*********************************************************** 5716*********************************************************** 5717 SCF history at MD=76 5718*********************************************************** 5719*********************************************************** 5720 5721 SCF= 1 NormRD= 1.000000000000 Uele= -63.864870272283 5722 SCF= 2 NormRD= 0.003576829959 Uele= -63.864667903956 5723 SCF= 3 NormRD= 0.002816693028 Uele= -63.864511043610 5724 SCF= 4 NormRD= 0.001875872614 Uele= -63.863863693721 5725 SCF= 5 NormRD= 0.000445053969 Uele= -63.864288583355 5726 SCF= 6 NormRD= 0.000097627749 Uele= -63.864129453594 5727 SCF= 7 NormRD= 0.000084249931 Uele= -63.864075944049 5728 SCF= 8 NormRD= 0.000030300443 Uele= -63.864071500558 5729 SCF= 9 NormRD= 0.000005842629 Uele= -63.864087513191 5730 SCF= 10 NormRD= 0.000002599865 Uele= -63.864093908910 5731 SCF= 11 NormRD= 0.000000537507 Uele= -63.864093002317 5732 SCF= 12 NormRD= 0.000000177082 Uele= -63.864091717489 5733 SCF= 13 NormRD= 0.000000061869 Uele= -63.864091951022 5734 SCF= 14 NormRD= 0.000000014246 Uele= -63.864091988669 5735 SCF= 15 NormRD= 0.000000006960 Uele= -63.864091991565 5736 SCF= 16 NormRD= 0.000000001647 Uele= -63.864091987487 5737 SCF= 17 NormRD= 0.000000000399 Uele= -63.864091987295 5738 5739******************************************************* 5740 Total energy (Hartree) at MD =76 5741******************************************************* 5742 5743 Uele. -63.864091987295 5744 5745 Ukin. 164.859035889786 5746 UH0. -1128.039744934784 5747 UH1. 0.937824927480 5748 Una. -178.657778671833 5749 Unl. 26.570452123921 5750 Uxc0. -32.424224639774 5751 Uxc1. -32.424224639774 5752 Ucore. 947.846367448006 5753 Uhub. 0.000000000000 5754 Ucs. 0.000000000000 5755 Uzs. 0.000000000000 5756 Uzo. 0.000000000000 5757 Uef. 0.000000000000 5758 UvdW 0.000000000000 5759 Utot. -231.332292496972 5760 5761 Note: 5762 5763 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5764 5765 Uene: band energy 5766 Ukin: kinetic energy 5767 UH0: electric part of screened Coulomb energy 5768 UH1: difference electron-electron Coulomb energy 5769 Una: neutral atom potential energy 5770 Unl: non-local potential energy 5771 Uxc0: exchange-correlation energy for alpha spin 5772 Uxc1: exchange-correlation energy for beta spin 5773 Ucore: core-core Coulomb energy 5774 Uhub: LDA+U energy 5775 Ucs: constraint energy for spin orientation 5776 Uzs: Zeeman term for spin magnetic moment 5777 Uzo: Zeeman term for orbital magnetic moment 5778 Uef: electric energy by electric field 5779 UvdW: semi-empirical vdW energy 5780 5781 (see also PRB 72, 045121(2005) for the energy contributions) 5782 5783 5784 5785 Chemical potential (Hartree) -0.175781250000 5786 5787*********************************************************** 5788*********************************************************** 5789 SCF history at MD=77 5790*********************************************************** 5791*********************************************************** 5792 5793 SCF= 1 NormRD= 1.000000000000 Uele= -63.870462114211 5794 SCF= 2 NormRD= 0.006373226504 Uele= -63.869960896384 5795 SCF= 3 NormRD= 0.004967914254 Uele= -63.869766048294 5796 SCF= 4 NormRD= 0.002753789113 Uele= -63.870251900925 5797 SCF= 5 NormRD= 0.001164871930 Uele= -63.869363728987 5798 SCF= 6 NormRD= 0.000144802780 Uele= -63.869532758675 5799 SCF= 7 NormRD= 0.000082540123 Uele= -63.869603554956 5800 SCF= 8 NormRD= 0.000025955717 Uele= -63.869617206010 5801 SCF= 9 NormRD= 0.000009437169 Uele= -63.869594484287 5802 SCF= 10 NormRD= 0.000008865255 Uele= -63.869597151370 5803 SCF= 11 NormRD= 0.000001041112 Uele= -63.869598411992 5804 SCF= 12 NormRD= 0.000000425221 Uele= -63.869598979774 5805 SCF= 13 NormRD= 0.000000142876 Uele= -63.869599046406 5806 SCF= 14 NormRD= 0.000000029523 Uele= -63.869598912366 5807 SCF= 15 NormRD= 0.000000014121 Uele= -63.869598908761 5808 SCF= 16 NormRD= 0.000000002755 Uele= -63.869598913935 5809 SCF= 17 NormRD= 0.000000000701 Uele= -63.869598916309 5810 SCF= 18 NormRD= 0.000000000208 Uele= -63.869598915588 5811 5812******************************************************* 5813 Total energy (Hartree) at MD =77 5814******************************************************* 5815 5816 Uele. -63.869598915588 5817 5818 Ukin. 164.859312261967 5819 UH0. -1127.984484132382 5820 UH1. 0.937858164965 5821 Una. -178.659304784580 5822 Unl. 26.570525913871 5823 Uxc0. -32.424282461272 5824 Uxc1. -32.424282461272 5825 Ucore. 947.792340540768 5826 Uhub. 0.000000000000 5827 Ucs. 0.000000000000 5828 Uzs. 0.000000000000 5829 Uzo. 0.000000000000 5830 Uef. 0.000000000000 5831 UvdW 0.000000000000 5832 Utot. -231.332316957936 5833 5834 Note: 5835 5836 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5837 5838 Uene: band energy 5839 Ukin: kinetic energy 5840 UH0: electric part of screened Coulomb energy 5841 UH1: difference electron-electron Coulomb energy 5842 Una: neutral atom potential energy 5843 Unl: non-local potential energy 5844 Uxc0: exchange-correlation energy for alpha spin 5845 Uxc1: exchange-correlation energy for beta spin 5846 Ucore: core-core Coulomb energy 5847 Uhub: LDA+U energy 5848 Ucs: constraint energy for spin orientation 5849 Uzs: Zeeman term for spin magnetic moment 5850 Uzo: Zeeman term for orbital magnetic moment 5851 Uef: electric energy by electric field 5852 UvdW: semi-empirical vdW energy 5853 5854 (see also PRB 72, 045121(2005) for the energy contributions) 5855 5856 5857 5858 Chemical potential (Hartree) -0.175781250000 5859 5860*********************************************************** 5861*********************************************************** 5862 SCF history at MD=78 5863*********************************************************** 5864*********************************************************** 5865 5866 SCF= 1 NormRD= 1.000000000000 Uele= -63.873230476110 5867 SCF= 2 NormRD= 0.012158634349 Uele= -63.873431657621 5868 SCF= 3 NormRD= 0.009595859139 Uele= -63.873624738767 5869 SCF= 4 NormRD= 0.003109640296 Uele= -63.875634273822 5870 SCF= 5 NormRD= 0.001140468571 Uele= -63.874757530269 5871 SCF= 6 NormRD= 0.000370018738 Uele= -63.874505807218 5872 SCF= 7 NormRD= 0.000160425262 Uele= -63.874757859091 5873 SCF= 8 NormRD= 0.000072854592 Uele= -63.874692206161 5874 SCF= 9 NormRD= 0.000020066072 Uele= -63.874695928652 5875 SCF= 10 NormRD= 0.000007949920 Uele= -63.874686542366 5876 SCF= 11 NormRD= 0.000001715916 Uele= -63.874688285020 5877 SCF= 12 NormRD= 0.000000721577 Uele= -63.874689996799 5878 SCF= 13 NormRD= 0.000000193733 Uele= -63.874689973427 5879 SCF= 14 NormRD= 0.000000055319 Uele= -63.874689828546 5880 SCF= 15 NormRD= 0.000000015792 Uele= -63.874689764961 5881 SCF= 16 NormRD= 0.000000005807 Uele= -63.874689781145 5882 SCF= 17 NormRD= 0.000000001002 Uele= -63.874689787256 5883 SCF= 18 NormRD= 0.000000000368 Uele= -63.874689784675 5884 SCF= 19 NormRD= 0.000000000117 Uele= -63.874689784775 5885 5886******************************************************* 5887 Total energy (Hartree) at MD =78 5888******************************************************* 5889 5890 Uele. -63.874689784775 5891 5892 Ukin. 164.853074020198 5893 UH0. -1127.823054170369 5894 UH1. 0.937974577325 5895 Una. -178.652135526944 5896 Unl. 26.571186451520 5897 Uxc0. -32.423449041883 5898 Uxc1. -32.423449041883 5899 Ucore. 947.627487583510 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. -231.332365148526 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) -0.175781250000 5933 5934*********************************************************** 5935*********************************************************** 5936 SCF history at MD=79 5937*********************************************************** 5938*********************************************************** 5939 5940 SCF= 1 NormRD= 1.000000000000 Uele= -63.877979469583 5941 SCF= 2 NormRD= 0.009494581966 Uele= -63.877112978230 5942 SCF= 3 NormRD= 0.007482760480 Uele= -63.876511851070 5943 SCF= 4 NormRD= 0.002514330160 Uele= -63.873593003395 5944 SCF= 5 NormRD= 0.001048339342 Uele= -63.874525815383 5945 SCF= 6 NormRD= 0.000265089605 Uele= -63.874248231806 5946 SCF= 7 NormRD= 0.000115255528 Uele= -63.874135836837 5947 SCF= 8 NormRD= 0.000035888739 Uele= -63.874175141144 5948 SCF= 9 NormRD= 0.000017538780 Uele= -63.874174809963 5949 SCF= 10 NormRD= 0.000008676295 Uele= -63.874180616282 5950 SCF= 11 NormRD= 0.000001144161 Uele= -63.874180475137 5951 SCF= 12 NormRD= 0.000000653898 Uele= -63.874177807387 5952 SCF= 13 NormRD= 0.000000147654 Uele= -63.874178121218 5953 SCF= 14 NormRD= 0.000000039283 Uele= -63.874178391323 5954 SCF= 15 NormRD= 0.000000008518 Uele= -63.874178387737 5955 SCF= 16 NormRD= 0.000000004438 Uele= -63.874178374570 5956 SCF= 17 NormRD= 0.000000000695 Uele= -63.874178376204 5957 SCF= 18 NormRD= 0.000000000249 Uele= -63.874178377197 5958 5959******************************************************* 5960 Total energy (Hartree) at MD =79 5961******************************************************* 5962 5963 Uele. -63.874178377197 5964 5965 Ukin. 164.848128670858 5966 UH0. -1128.071080418178 5967 UH1. 0.938089266590 5968 Una. -178.645380431743 5969 Unl. 26.571774612374 5970 Uxc0. -32.422714232564 5971 Uxc1. -32.422714232564 5972 Ucore. 947.871508404777 5973 Uhub. 0.000000000000 5974 Ucs. 0.000000000000 5975 Uzs. 0.000000000000 5976 Uzo. 0.000000000000 5977 Uef. 0.000000000000 5978 UvdW 0.000000000000 5979 Utot. -231.332388360449 5980 5981 Note: 5982 5983 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 5984 5985 Uene: band energy 5986 Ukin: kinetic energy 5987 UH0: electric part of screened Coulomb energy 5988 UH1: difference electron-electron Coulomb energy 5989 Una: neutral atom potential energy 5990 Unl: non-local potential energy 5991 Uxc0: exchange-correlation energy for alpha spin 5992 Uxc1: exchange-correlation energy for beta spin 5993 Ucore: core-core Coulomb energy 5994 Uhub: LDA+U energy 5995 Ucs: constraint energy for spin orientation 5996 Uzs: Zeeman term for spin magnetic moment 5997 Uzo: Zeeman term for orbital magnetic moment 5998 Uef: electric energy by electric field 5999 UvdW: semi-empirical vdW energy 6000 6001 (see also PRB 72, 045121(2005) for the energy contributions) 6002 6003 6004 6005 Chemical potential (Hartree) -0.175781250000 6006 6007*********************************************************** 6008*********************************************************** 6009 SCF history at MD=80 6010*********************************************************** 6011*********************************************************** 6012 6013 SCF= 1 NormRD= 1.000000000000 Uele= -63.874663469188 6014 SCF= 2 NormRD= 0.011113586545 Uele= -63.874116350809 6015 SCF= 3 NormRD= 0.008748227923 Uele= -63.873806206034 6016 SCF= 4 NormRD= 0.002698372277 Uele= -63.873354984048 6017 SCF= 5 NormRD= 0.000911763191 Uele= -63.872647236111 6018 SCF= 6 NormRD= 0.000489810745 Uele= -63.872569917588 6019 SCF= 7 NormRD= 0.000145325119 Uele= -63.872424352254 6020 SCF= 8 NormRD= 0.000046390956 Uele= -63.872486102848 6021 SCF= 9 NormRD= 0.000025185880 Uele= -63.872475732994 6022 SCF= 10 NormRD= 0.000010403776 Uele= -63.872480898848 6023 SCF= 11 NormRD= 0.000001328195 Uele= -63.872477250773 6024 SCF= 12 NormRD= 0.000000534844 Uele= -63.872476153877 6025 SCF= 13 NormRD= 0.000000182345 Uele= -63.872477085439 6026 SCF= 14 NormRD= 0.000000067488 Uele= -63.872476985462 6027 SCF= 15 NormRD= 0.000000014216 Uele= -63.872476902298 6028 SCF= 16 NormRD= 0.000000006639 Uele= -63.872476897138 6029 SCF= 17 NormRD= 0.000000000961 Uele= -63.872476908243 6030 SCF= 18 NormRD= 0.000000000361 Uele= -63.872476908850 6031 6032******************************************************* 6033 Total energy (Hartree) at MD =80 6034******************************************************* 6035 6036 Uele. -63.872476908850 6037 6038 Ukin. 164.848885962608 6039 UH0. -1128.065452120375 6040 UH1. 0.938144751729 6041 Una. -178.646369711569 6042 Unl. 26.571838918215 6043 Uxc0. -32.422805447099 6044 Uxc1. -32.422805447099 6045 Ucore. 947.866158155880 6046 Uhub. 0.000000000000 6047 Ucs. 0.000000000000 6048 Uzs. 0.000000000000 6049 Uzo. 0.000000000000 6050 Uef. 0.000000000000 6051 UvdW 0.000000000000 6052 Utot. -231.332404937710 6053 6054 Note: 6055 6056 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6057 6058 Uene: band energy 6059 Ukin: kinetic energy 6060 UH0: electric part of screened Coulomb energy 6061 UH1: difference electron-electron Coulomb energy 6062 Una: neutral atom potential energy 6063 Unl: non-local potential energy 6064 Uxc0: exchange-correlation energy for alpha spin 6065 Uxc1: exchange-correlation energy for beta spin 6066 Ucore: core-core Coulomb energy 6067 Uhub: LDA+U energy 6068 Ucs: constraint energy for spin orientation 6069 Uzs: Zeeman term for spin magnetic moment 6070 Uzo: Zeeman term for orbital magnetic moment 6071 Uef: electric energy by electric field 6072 UvdW: semi-empirical vdW energy 6073 6074 (see also PRB 72, 045121(2005) for the energy contributions) 6075 6076 6077 6078 Chemical potential (Hartree) -0.175781250000 6079 6080*********************************************************** 6081*********************************************************** 6082 SCF history at MD=81 6083*********************************************************** 6084*********************************************************** 6085 6086 SCF= 1 NormRD= 1.000000000000 Uele= -63.868867952980 6087 SCF= 2 NormRD= 0.004400499438 Uele= -63.869070799432 6088 SCF= 3 NormRD= 0.003484523609 Uele= -63.869200667766 6089 SCF= 4 NormRD= 0.000893667034 Uele= -63.869514909357 6090 SCF= 5 NormRD= 0.000434334094 Uele= -63.869840714277 6091 SCF= 6 NormRD= 0.000177372821 Uele= -63.869733650628 6092 SCF= 7 NormRD= 0.000047812907 Uele= -63.869739380177 6093 SCF= 8 NormRD= 0.000010288618 Uele= -63.869754580123 6094 SCF= 9 NormRD= 0.000006686083 Uele= -63.869751239271 6095 SCF= 10 NormRD= 0.000004395723 Uele= -63.869751089020 6096 SCF= 11 NormRD= 0.000000662952 Uele= -63.869752485855 6097 SCF= 12 NormRD= 0.000000268658 Uele= -63.869752507152 6098 SCF= 13 NormRD= 0.000000077028 Uele= -63.869752344996 6099 SCF= 14 NormRD= 0.000000020536 Uele= -63.869752345576 6100 6101******************************************************* 6102 Total energy (Hartree) at MD =81 6103******************************************************* 6104 6105 Uele. -63.869752345576 6106 6107 Ukin. 164.849259323055 6108 UH0. -1127.691212015312 6109 UH1. 0.938311585406 6110 Una. -178.647556518047 6111 Unl. 26.572274705458 6112 Uxc0. -32.422803164907 6113 Uxc1. -32.422803164907 6114 Ucore. 947.492105411676 6115 Uhub. 0.000000000000 6116 Ucs. 0.000000000000 6117 Uzs. 0.000000000000 6118 Uzo. 0.000000000000 6119 Uef. 0.000000000000 6120 UvdW 0.000000000000 6121 Utot. -231.332423837578 6122 6123 Note: 6124 6125 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6126 6127 Uene: band energy 6128 Ukin: kinetic energy 6129 UH0: electric part of screened Coulomb energy 6130 UH1: difference electron-electron Coulomb energy 6131 Una: neutral atom potential energy 6132 Unl: non-local potential energy 6133 Uxc0: exchange-correlation energy for alpha spin 6134 Uxc1: exchange-correlation energy for beta spin 6135 Ucore: core-core Coulomb energy 6136 Uhub: LDA+U energy 6137 Ucs: constraint energy for spin orientation 6138 Uzs: Zeeman term for spin magnetic moment 6139 Uzo: Zeeman term for orbital magnetic moment 6140 Uef: electric energy by electric field 6141 UvdW: semi-empirical vdW energy 6142 6143 (see also PRB 72, 045121(2005) for the energy contributions) 6144 6145 6146 6147 Chemical potential (Hartree) -0.175781250000 6148 6149*********************************************************** 6150*********************************************************** 6151 SCF history at MD=82 6152*********************************************************** 6153*********************************************************** 6154 6155 SCF= 1 NormRD= 1.000000000000 Uele= -63.868906535251 6156 SCF= 2 NormRD= 0.007752415988 Uele= -63.869093338322 6157 SCF= 3 NormRD= 0.006094358844 Uele= -63.869221584775 6158 SCF= 4 NormRD= 0.002278603974 Uele= -63.869420449496 6159 SCF= 5 NormRD= 0.000890303211 Uele= -63.869783411069 6160 SCF= 6 NormRD= 0.000266462272 Uele= -63.869657327762 6161 SCF= 7 NormRD= 0.000082334494 Uele= -63.869824450068 6162 SCF= 8 NormRD= 0.000031447488 Uele= -63.869774370910 6163 SCF= 9 NormRD= 0.000015285789 Uele= -63.869767271435 6164 SCF= 10 NormRD= 0.000008342710 Uele= -63.869771381828 6165 SCF= 11 NormRD= 0.000001171614 Uele= -63.869772081945 6166 SCF= 12 NormRD= 0.000000490277 Uele= -63.869772688015 6167 SCF= 13 NormRD= 0.000000109614 Uele= -63.869772250221 6168 SCF= 14 NormRD= 0.000000044304 Uele= -63.869772255026 6169 SCF= 15 NormRD= 0.000000010338 Uele= -63.869772288301 6170 SCF= 16 NormRD= 0.000000003326 Uele= -63.869772299316 6171 SCF= 17 NormRD= 0.000000000869 Uele= -63.869772292050 6172 SCF= 18 NormRD= 0.000000000322 Uele= -63.869772292484 6173 6174******************************************************* 6175 Total energy (Hartree) at MD =82 6176******************************************************* 6177 6178 Uele. -63.869772292484 6179 6180 Ukin. 164.848281950538 6181 UH0. -1127.674768091298 6182 UH1. 0.938419512846 6183 Una. -178.647377999585 6184 Unl. 26.572743396535 6185 Uxc0. -32.422657427454 6186 Uxc1. -32.422657427454 6187 Ucore. 947.475579681443 6188 Uhub. 0.000000000000 6189 Ucs. 0.000000000000 6190 Uzs. 0.000000000000 6191 Uzo. 0.000000000000 6192 Uef. 0.000000000000 6193 UvdW 0.000000000000 6194 Utot. -231.332436404428 6195 6196 Note: 6197 6198 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6199 6200 Uene: band energy 6201 Ukin: kinetic energy 6202 UH0: electric part of screened Coulomb energy 6203 UH1: difference electron-electron Coulomb energy 6204 Una: neutral atom potential energy 6205 Unl: non-local potential energy 6206 Uxc0: exchange-correlation energy for alpha spin 6207 Uxc1: exchange-correlation energy for beta spin 6208 Ucore: core-core Coulomb energy 6209 Uhub: LDA+U energy 6210 Ucs: constraint energy for spin orientation 6211 Uzs: Zeeman term for spin magnetic moment 6212 Uzo: Zeeman term for orbital magnetic moment 6213 Uef: electric energy by electric field 6214 UvdW: semi-empirical vdW energy 6215 6216 (see also PRB 72, 045121(2005) for the energy contributions) 6217 6218 6219 6220 Chemical potential (Hartree) -0.175781250000 6221 6222*********************************************************** 6223*********************************************************** 6224 SCF history at MD=83 6225*********************************************************** 6226*********************************************************** 6227 6228 SCF= 1 NormRD= 1.000000000000 Uele= -63.865940393190 6229 SCF= 2 NormRD= 0.029840057892 Uele= -63.867412251824 6230 SCF= 3 NormRD= 0.023500265017 Uele= -63.868369127008 6231 SCF= 4 NormRD= 0.005665600294 Uele= -63.870607655731 6232 SCF= 5 NormRD= 0.003154366392 Uele= -63.869607722430 6233 SCF= 6 NormRD= 0.000946035921 Uele= -63.870795020163 6234 SCF= 7 NormRD= 0.000173734870 Uele= -63.870731935679 6235 SCF= 8 NormRD= 0.000104330147 Uele= -63.870651049562 6236 SCF= 9 NormRD= 0.000040354228 Uele= -63.870639164978 6237 SCF= 10 NormRD= 0.000016134097 Uele= -63.870626121356 6238 SCF= 11 NormRD= 0.000002871597 Uele= -63.870640492479 6239 SCF= 12 NormRD= 0.000001222099 Uele= -63.870643359228 6240 SCF= 13 NormRD= 0.000000386809 Uele= -63.870642258250 6241 SCF= 14 NormRD= 0.000000081085 Uele= -63.870641686714 6242 SCF= 15 NormRD= 0.000000032118 Uele= -63.870641798501 6243 SCF= 16 NormRD= 0.000000011768 Uele= -63.870641816763 6244 SCF= 17 NormRD= 0.000000002558 Uele= -63.870641814443 6245 SCF= 18 NormRD= 0.000000000916 Uele= -63.870641812409 6246 SCF= 19 NormRD= 0.000000000239 Uele= -63.870641812377 6247 6248******************************************************* 6249 Total energy (Hartree) at MD =83 6250******************************************************* 6251 6252 Uele. -63.870641812377 6253 6254 Ukin. 164.839593800275 6255 UH0. -1127.563998153102 6256 UH1. 0.938645036819 6257 Una. -178.638595435271 6258 Unl. 26.574275104105 6259 Uxc0. -32.421476335111 6260 Uxc1. -32.421476335111 6261 Ucore. 947.360560234982 6262 Uhub. 0.000000000000 6263 Ucs. 0.000000000000 6264 Uzs. 0.000000000000 6265 Uzo. 0.000000000000 6266 Uef. 0.000000000000 6267 UvdW 0.000000000000 6268 Utot. -231.332472082416 6269 6270 Note: 6271 6272 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6273 6274 Uene: band energy 6275 Ukin: kinetic energy 6276 UH0: electric part of screened Coulomb energy 6277 UH1: difference electron-electron Coulomb energy 6278 Una: neutral atom potential energy 6279 Unl: non-local potential energy 6280 Uxc0: exchange-correlation energy for alpha spin 6281 Uxc1: exchange-correlation energy for beta spin 6282 Ucore: core-core Coulomb energy 6283 Uhub: LDA+U energy 6284 Ucs: constraint energy for spin orientation 6285 Uzs: Zeeman term for spin magnetic moment 6286 Uzo: Zeeman term for orbital magnetic moment 6287 Uef: electric energy by electric field 6288 UvdW: semi-empirical vdW energy 6289 6290 (see also PRB 72, 045121(2005) for the energy contributions) 6291 6292 6293 6294 Chemical potential (Hartree) -0.175781250000 6295 6296*********************************************************** 6297*********************************************************** 6298 SCF history at MD=84 6299*********************************************************** 6300*********************************************************** 6301 6302 SCF= 1 NormRD= 1.000000000000 Uele= -63.870539903949 6303 SCF= 2 NormRD= 0.006903718607 Uele= -63.871117357277 6304 SCF= 3 NormRD= 0.005405312312 Uele= -63.871350829206 6305 SCF= 4 NormRD= 0.003544474035 Uele= -63.871201673808 6306 SCF= 5 NormRD= 0.000910158144 Uele= -63.871802881094 6307 SCF= 6 NormRD= 0.000209840394 Uele= -63.871822350671 6308 SCF= 7 NormRD= 0.000157686921 Uele= -63.871819104297 6309 SCF= 8 NormRD= 0.000052077528 Uele= -63.871781538804 6310 SCF= 9 NormRD= 0.000011804195 Uele= -63.871801884436 6311 SCF= 10 NormRD= 0.000004812713 Uele= -63.871799859759 6312 SCF= 11 NormRD= 0.000000821256 Uele= -63.871797795285 6313 SCF= 12 NormRD= 0.000000421502 Uele= -63.871799323439 6314 SCF= 13 NormRD= 0.000000090472 Uele= -63.871798786694 6315 SCF= 14 NormRD= 0.000000026240 Uele= -63.871798731839 6316 SCF= 15 NormRD= 0.000000007473 Uele= -63.871798754777 6317 SCF= 16 NormRD= 0.000000003638 Uele= -63.871798757598 6318 SCF= 17 NormRD= 0.000000000825 Uele= -63.871798755124 6319 SCF= 18 NormRD= 0.000000000256 Uele= -63.871798755208 6320 6321******************************************************* 6322 Total energy (Hartree) at MD =84 6323******************************************************* 6324 6325 Uele. -63.871798755208 6326 6327 Ukin. 164.833126136851 6328 UH0. -1127.802196622856 6329 UH1. 0.938758345237 6330 Una. -178.632436830034 6331 Unl. 26.575516254773 6332 Uxc0. -32.420694939864 6333 Uxc1. -32.420694939864 6334 Ucore. 947.596137029147 6335 Uhub. 0.000000000000 6336 Ucs. 0.000000000000 6337 Uzs. 0.000000000000 6338 Uzo. 0.000000000000 6339 Uef. 0.000000000000 6340 UvdW 0.000000000000 6341 Utot. -231.332485566611 6342 6343 Note: 6344 6345 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6346 6347 Uene: band energy 6348 Ukin: kinetic energy 6349 UH0: electric part of screened Coulomb energy 6350 UH1: difference electron-electron Coulomb energy 6351 Una: neutral atom potential energy 6352 Unl: non-local potential energy 6353 Uxc0: exchange-correlation energy for alpha spin 6354 Uxc1: exchange-correlation energy for beta spin 6355 Ucore: core-core Coulomb energy 6356 Uhub: LDA+U energy 6357 Ucs: constraint energy for spin orientation 6358 Uzs: Zeeman term for spin magnetic moment 6359 Uzo: Zeeman term for orbital magnetic moment 6360 Uef: electric energy by electric field 6361 UvdW: semi-empirical vdW energy 6362 6363 (see also PRB 72, 045121(2005) for the energy contributions) 6364 6365 6366 6367 Chemical potential (Hartree) -0.175781250000 6368 6369*********************************************************** 6370*********************************************************** 6371 SCF history at MD=85 6372*********************************************************** 6373*********************************************************** 6374 6375 SCF= 1 NormRD= 1.000000000000 Uele= -63.874699586798 6376 SCF= 2 NormRD= 0.009116360285 Uele= -63.874182250301 6377 SCF= 3 NormRD= 0.007183080507 Uele= -63.873803294150 6378 SCF= 4 NormRD= 0.001857911679 Uele= -63.872344374546 6379 SCF= 5 NormRD= 0.000429399702 Uele= -63.872863950679 6380 SCF= 6 NormRD= 0.000500143351 Uele= -63.872338081225 6381 SCF= 7 NormRD= 0.000107800256 Uele= -63.872427589738 6382 SCF= 8 NormRD= 0.000026237724 Uele= -63.872504175533 6383 SCF= 9 NormRD= 0.000016399861 Uele= -63.872518834379 6384 SCF= 10 NormRD= 0.000009048162 Uele= -63.872517622417 6385 SCF= 11 NormRD= 0.000001035432 Uele= -63.872513602507 6386 SCF= 12 NormRD= 0.000000541691 Uele= -63.872513332258 6387 SCF= 13 NormRD= 0.000000119785 Uele= -63.872513306615 6388 SCF= 14 NormRD= 0.000000031518 Uele= -63.872513365108 6389 SCF= 15 NormRD= 0.000000012600 Uele= -63.872513394174 6390 SCF= 16 NormRD= 0.000000003434 Uele= -63.872513384153 6391 SCF= 17 NormRD= 0.000000000919 Uele= -63.872513379681 6392 SCF= 18 NormRD= 0.000000000205 Uele= -63.872513380725 6393 SCF= 19 NormRD= 0.000000000130 Uele= -63.872513381097 6394 6395******************************************************* 6396 Total energy (Hartree) at MD =85 6397******************************************************* 6398 6399 Uele. -63.872513381097 6400 6401 Ukin. 164.834725802905 6402 UH0. -1127.815809501276 6403 UH1. 0.938747547324 6404 Una. -178.634766900728 6405 Unl. 26.575383421769 6406 Uxc0. -32.420929653040 6407 Uxc1. -32.420929653040 6408 Ucore. 947.611081689602 6409 Uhub. 0.000000000000 6410 Ucs. 0.000000000000 6411 Uzs. 0.000000000000 6412 Uzo. 0.000000000000 6413 Uef. 0.000000000000 6414 UvdW 0.000000000000 6415 Utot. -231.332497246484 6416 6417 Note: 6418 6419 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6420 6421 Uene: band energy 6422 Ukin: kinetic energy 6423 UH0: electric part of screened Coulomb energy 6424 UH1: difference electron-electron Coulomb energy 6425 Una: neutral atom potential energy 6426 Unl: non-local potential energy 6427 Uxc0: exchange-correlation energy for alpha spin 6428 Uxc1: exchange-correlation energy for beta spin 6429 Ucore: core-core Coulomb energy 6430 Uhub: LDA+U energy 6431 Ucs: constraint energy for spin orientation 6432 Uzs: Zeeman term for spin magnetic moment 6433 Uzo: Zeeman term for orbital magnetic moment 6434 Uef: electric energy by electric field 6435 UvdW: semi-empirical vdW energy 6436 6437 (see also PRB 72, 045121(2005) for the energy contributions) 6438 6439 6440 6441 Chemical potential (Hartree) -0.175781250000 6442 6443*********************************************************** 6444*********************************************************** 6445 SCF history at MD=86 6446*********************************************************** 6447*********************************************************** 6448 6449 SCF= 1 NormRD= 1.000000000000 Uele= -63.872091890576 6450 SCF= 2 NormRD= 0.012329985024 Uele= -63.871982042037 6451 SCF= 3 NormRD= 0.009683968760 Uele= -63.871958405951 6452 SCF= 4 NormRD= 0.003266899216 Uele= -63.874011522223 6453 SCF= 5 NormRD= 0.001173034515 Uele= -63.872434936954 6454 SCF= 6 NormRD= 0.000449442085 Uele= -63.872459508988 6455 SCF= 7 NormRD= 0.000153719046 Uele= -63.872358889273 6456 SCF= 8 NormRD= 0.000062525367 Uele= -63.872414646767 6457 SCF= 9 NormRD= 0.000030532855 Uele= -63.872417338674 6458 SCF= 10 NormRD= 0.000009839622 Uele= -63.872423354033 6459 SCF= 11 NormRD= 0.000001658478 Uele= -63.872417054203 6460 SCF= 12 NormRD= 0.000001068628 Uele= -63.872418167138 6461 SCF= 13 NormRD= 0.000000151429 Uele= -63.872417740372 6462 SCF= 14 NormRD= 0.000000066813 Uele= -63.872417747269 6463 SCF= 15 NormRD= 0.000000017605 Uele= -63.872417761430 6464 SCF= 16 NormRD= 0.000000005242 Uele= -63.872417753975 6465 SCF= 17 NormRD= 0.000000001290 Uele= -63.872417752860 6466 SCF= 18 NormRD= 0.000000000424 Uele= -63.872417753656 6467 6468******************************************************* 6469 Total energy (Hartree) at MD =86 6470******************************************************* 6471 6472 Uele. -63.872417753656 6473 6474 Ukin. 164.836340062999 6475 UH0. -1127.798876365862 6476 UH1. 0.938735022315 6477 Una. -178.636037357225 6478 Unl. 26.574785985814 6479 Uxc0. -32.421161636756 6480 Uxc1. -32.421161636756 6481 Ucore. 947.594865273726 6482 Uhub. 0.000000000000 6483 Ucs. 0.000000000000 6484 Uzs. 0.000000000000 6485 Uzo. 0.000000000000 6486 Uef. 0.000000000000 6487 UvdW 0.000000000000 6488 Utot. -231.332510651746 6489 6490 Note: 6491 6492 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6493 6494 Uene: band energy 6495 Ukin: kinetic energy 6496 UH0: electric part of screened Coulomb energy 6497 UH1: difference electron-electron Coulomb energy 6498 Una: neutral atom potential energy 6499 Unl: non-local potential energy 6500 Uxc0: exchange-correlation energy for alpha spin 6501 Uxc1: exchange-correlation energy for beta spin 6502 Ucore: core-core Coulomb energy 6503 Uhub: LDA+U energy 6504 Ucs: constraint energy for spin orientation 6505 Uzs: Zeeman term for spin magnetic moment 6506 Uzo: Zeeman term for orbital magnetic moment 6507 Uef: electric energy by electric field 6508 UvdW: semi-empirical vdW energy 6509 6510 (see also PRB 72, 045121(2005) for the energy contributions) 6511 6512 6513 6514 Chemical potential (Hartree) -0.175781250000 6515 6516*********************************************************** 6517*********************************************************** 6518 SCF history at MD=87 6519*********************************************************** 6520*********************************************************** 6521 6522 SCF= 1 NormRD= 1.000000000000 Uele= -63.872917885245 6523 SCF= 2 NormRD= 0.004973377386 Uele= -63.872819475247 6524 SCF= 3 NormRD= 0.003909651125 Uele= -63.872789401501 6525 SCF= 4 NormRD= 0.001604888450 Uele= -63.872425677504 6526 SCF= 5 NormRD= 0.000609485831 Uele= -63.872971430170 6527 SCF= 6 NormRD= 0.000182616474 Uele= -63.872871475711 6528 SCF= 7 NormRD= 0.000079128651 Uele= -63.872877684122 6529 SCF= 8 NormRD= 0.000053372146 Uele= -63.872878346944 6530 SCF= 9 NormRD= 0.000007472254 Uele= -63.872878132642 6531 SCF= 10 NormRD= 0.000005205304 Uele= -63.872879220499 6532 SCF= 11 NormRD= 0.000000646554 Uele= -63.872881333548 6533 SCF= 12 NormRD= 0.000000373822 Uele= -63.872879916138 6534 SCF= 13 NormRD= 0.000000094035 Uele= -63.872880112074 6535 SCF= 14 NormRD= 0.000000023138 Uele= -63.872880237335 6536 SCF= 15 NormRD= 0.000000006224 Uele= -63.872880228755 6537 SCF= 16 NormRD= 0.000000002837 Uele= -63.872880227043 6538 SCF= 17 NormRD= 0.000000000486 Uele= -63.872880226190 6539 6540******************************************************* 6541 Total energy (Hartree) at MD =87 6542******************************************************* 6543 6544 Uele. -63.872880226190 6545 6546 Ukin. 164.837279610399 6547 UH0. -1127.780396775679 6548 UH1. 0.938740119019 6549 Una. -178.636656230988 6550 Unl. 26.574338425258 6551 Uxc0. -32.421270903381 6552 Uxc1. -32.421270903381 6553 Ucore. 947.576717057781 6554 Uhub. 0.000000000000 6555 Ucs. 0.000000000000 6556 Uzs. 0.000000000000 6557 Uzo. 0.000000000000 6558 Uef. 0.000000000000 6559 UvdW 0.000000000000 6560 Utot. -231.332519600972 6561 6562 Note: 6563 6564 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6565 6566 Uene: band energy 6567 Ukin: kinetic energy 6568 UH0: electric part of screened Coulomb energy 6569 UH1: difference electron-electron Coulomb energy 6570 Una: neutral atom potential energy 6571 Unl: non-local potential energy 6572 Uxc0: exchange-correlation energy for alpha spin 6573 Uxc1: exchange-correlation energy for beta spin 6574 Ucore: core-core Coulomb energy 6575 Uhub: LDA+U energy 6576 Ucs: constraint energy for spin orientation 6577 Uzs: Zeeman term for spin magnetic moment 6578 Uzo: Zeeman term for orbital magnetic moment 6579 Uef: electric energy by electric field 6580 UvdW: semi-empirical vdW energy 6581 6582 (see also PRB 72, 045121(2005) for the energy contributions) 6583 6584 6585 6586 Chemical potential (Hartree) -0.175781250000 6587 6588*********************************************************** 6589*********************************************************** 6590 SCF history at MD=88 6591*********************************************************** 6592*********************************************************** 6593 6594 SCF= 1 NormRD= 1.000000000000 Uele= -63.872618654502 6595 SCF= 2 NormRD= 0.003272619148 Uele= -63.872669366546 6596 SCF= 3 NormRD= 0.002533929952 Uele= -63.872703846396 6597 SCF= 4 NormRD= 0.001155442032 Uele= -63.872627029162 6598 SCF= 5 NormRD= 0.000468305956 Uele= -63.872719445379 6599 SCF= 6 NormRD= 0.000126047544 Uele= -63.872630271193 6600 SCF= 7 NormRD= 0.000059300657 Uele= -63.872719729291 6601 SCF= 8 NormRD= 0.000028645845 Uele= -63.872680671660 6602 SCF= 9 NormRD= 0.000010725096 Uele= -63.872679140505 6603 SCF= 10 NormRD= 0.000002417689 Uele= -63.872682511418 6604 SCF= 11 NormRD= 0.000000854703 Uele= -63.872682347622 6605 SCF= 12 NormRD= 0.000000280015 Uele= -63.872681520709 6606 SCF= 13 NormRD= 0.000000067154 Uele= -63.872681789301 6607 SCF= 14 NormRD= 0.000000018647 Uele= -63.872681878062 6608 SCF= 15 NormRD= 0.000000007205 Uele= -63.872681838068 6609 SCF= 16 NormRD= 0.000000002000 Uele= -63.872681834322 6610 SCF= 17 NormRD= 0.000000000517 Uele= -63.872681836784 6611 SCF= 18 NormRD= 0.000000000155 Uele= -63.872681837348 6612 6613******************************************************* 6614 Total energy (Hartree) at MD =88 6615******************************************************* 6616 6617 Uele. -63.872681837348 6618 6619 Ukin. 164.837193302064 6620 UH0. -1127.755479391084 6621 UH1. 0.938757957729 6622 Una. -178.636410946152 6623 Unl. 26.574218763192 6624 Uxc0. -32.421251286491 6625 Uxc1. -32.421251286491 6626 Ucore. 947.551696021878 6627 Uhub. 0.000000000000 6628 Ucs. 0.000000000000 6629 Uzs. 0.000000000000 6630 Uzo. 0.000000000000 6631 Uef. 0.000000000000 6632 UvdW 0.000000000000 6633 Utot. -231.332526865355 6634 6635 Note: 6636 6637 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6638 6639 Uene: band energy 6640 Ukin: kinetic energy 6641 UH0: electric part of screened Coulomb energy 6642 UH1: difference electron-electron Coulomb energy 6643 Una: neutral atom potential energy 6644 Unl: non-local potential energy 6645 Uxc0: exchange-correlation energy for alpha spin 6646 Uxc1: exchange-correlation energy for beta spin 6647 Ucore: core-core Coulomb energy 6648 Uhub: LDA+U energy 6649 Ucs: constraint energy for spin orientation 6650 Uzs: Zeeman term for spin magnetic moment 6651 Uzo: Zeeman term for orbital magnetic moment 6652 Uef: electric energy by electric field 6653 UvdW: semi-empirical vdW energy 6654 6655 (see also PRB 72, 045121(2005) for the energy contributions) 6656 6657 6658 6659 Chemical potential (Hartree) -0.175781250000 6660 6661*********************************************************** 6662*********************************************************** 6663 SCF history at MD=89 6664*********************************************************** 6665*********************************************************** 6666 6667 SCF= 1 NormRD= 1.000000000000 Uele= -63.872007727309 6668 SCF= 2 NormRD= 0.013376814683 Uele= -63.872225080359 6669 SCF= 3 NormRD= 0.010535181897 Uele= -63.872314530540 6670 SCF= 4 NormRD= 0.001754960975 Uele= -63.871353999239 6671 SCF= 5 NormRD= 0.000742603648 Uele= -63.872349926515 6672 SCF= 6 NormRD= 0.000785689873 Uele= -63.872272383011 6673 SCF= 7 NormRD= 0.000088366957 Uele= -63.872361212000 6674 SCF= 8 NormRD= 0.000045530151 Uele= -63.872306073756 6675 SCF= 9 NormRD= 0.000035851744 Uele= -63.872303123028 6676 SCF= 10 NormRD= 0.000006584202 Uele= -63.872303966714 6677 SCF= 11 NormRD= 0.000001588292 Uele= -63.872309691572 6678 SCF= 12 NormRD= 0.000000733298 Uele= -63.872309669537 6679 SCF= 13 NormRD= 0.000000183992 Uele= -63.872309514364 6680 SCF= 14 NormRD= 0.000000044771 Uele= -63.872309243744 6681 SCF= 15 NormRD= 0.000000016757 Uele= -63.872309293252 6682 SCF= 16 NormRD= 0.000000004880 Uele= -63.872309305831 6683 SCF= 17 NormRD= 0.000000001143 Uele= -63.872309303550 6684 SCF= 18 NormRD= 0.000000000332 Uele= -63.872309302000 6685 SCF= 19 NormRD= 0.000000000124 Uele= -63.872309302153 6686 6687******************************************************* 6688 Total energy (Hartree) at MD =89 6689******************************************************* 6690 6691 Uele. -63.872309302153 6692 6693 Ukin. 164.835734505981 6694 UH0. -1127.749082191673 6695 UH1. 0.938741702381 6696 Una. -178.634565775981 6697 Unl. 26.574426709847 6698 Uxc0. -32.421057878065 6699 Uxc1. -32.421057878065 6700 Ucore. 947.544324848854 6701 Uhub. 0.000000000000 6702 Ucs. 0.000000000000 6703 Uzs. 0.000000000000 6704 Uzo. 0.000000000000 6705 Uef. 0.000000000000 6706 UvdW 0.000000000000 6707 Utot. -231.332535956721 6708 6709 Note: 6710 6711 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6712 6713 Uene: band energy 6714 Ukin: kinetic energy 6715 UH0: electric part of screened Coulomb energy 6716 UH1: difference electron-electron Coulomb energy 6717 Una: neutral atom potential energy 6718 Unl: non-local potential energy 6719 Uxc0: exchange-correlation energy for alpha spin 6720 Uxc1: exchange-correlation energy for beta spin 6721 Ucore: core-core Coulomb energy 6722 Uhub: LDA+U energy 6723 Ucs: constraint energy for spin orientation 6724 Uzs: Zeeman term for spin magnetic moment 6725 Uzo: Zeeman term for orbital magnetic moment 6726 Uef: electric energy by electric field 6727 UvdW: semi-empirical vdW energy 6728 6729 (see also PRB 72, 045121(2005) for the energy contributions) 6730 6731 6732 6733 Chemical potential (Hartree) -0.175781250000 6734 6735*********************************************************** 6736*********************************************************** 6737 SCF history at MD=90 6738*********************************************************** 6739*********************************************************** 6740 6741 SCF= 1 NormRD= 1.000000000000 Uele= -63.872640167326 6742 SCF= 2 NormRD= 0.009796154633 Uele= -63.872703290778 6743 SCF= 3 NormRD= 0.007679335266 Uele= -63.872770924051 6744 SCF= 4 NormRD= 0.002705642413 Uele= -63.874001773599 6745 SCF= 5 NormRD= 0.001237113039 Uele= -63.873310868527 6746 SCF= 6 NormRD= 0.000286529715 Uele= -63.873626212227 6747 SCF= 7 NormRD= 0.000113111216 Uele= -63.873612156570 6748 SCF= 8 NormRD= 0.000051930820 Uele= -63.873620533461 6749 SCF= 9 NormRD= 0.000018810795 Uele= -63.873621636502 6750 SCF= 10 NormRD= 0.000008384719 Uele= -63.873619267919 6751 SCF= 11 NormRD= 0.000001355318 Uele= -63.873623292349 6752 SCF= 12 NormRD= 0.000000742645 Uele= -63.873621963778 6753 SCF= 13 NormRD= 0.000000120498 Uele= -63.873621971342 6754 SCF= 14 NormRD= 0.000000049522 Uele= -63.873622075991 6755 SCF= 15 NormRD= 0.000000016143 Uele= -63.873622114470 6756 SCF= 16 NormRD= 0.000000004242 Uele= -63.873622094972 6757 SCF= 17 NormRD= 0.000000001091 Uele= -63.873622093028 6758 SCF= 18 NormRD= 0.000000000466 Uele= -63.873622093558 6759 6760******************************************************* 6761 Total energy (Hartree) at MD =90 6762******************************************************* 6763 6764 Uele. -63.873622093558 6765 6766 Ukin. 164.833516330351 6767 UH0. -1127.715407580672 6768 UH1. 0.938736374993 6769 Una. -178.631644149770 6770 Unl. 26.574451842585 6771 Uxc0. -32.420713220338 6772 Uxc1. -32.420713220338 6773 Ucore. 947.509223931906 6774 Uhub. 0.000000000000 6775 Ucs. 0.000000000000 6776 Uzs. 0.000000000000 6777 Uzo. 0.000000000000 6778 Uef. 0.000000000000 6779 UvdW 0.000000000000 6780 Utot. -231.332549691281 6781 6782 Note: 6783 6784 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6785 6786 Uene: band energy 6787 Ukin: kinetic energy 6788 UH0: electric part of screened Coulomb energy 6789 UH1: difference electron-electron Coulomb energy 6790 Una: neutral atom potential energy 6791 Unl: non-local potential energy 6792 Uxc0: exchange-correlation energy for alpha spin 6793 Uxc1: exchange-correlation energy for beta spin 6794 Ucore: core-core Coulomb energy 6795 Uhub: LDA+U energy 6796 Ucs: constraint energy for spin orientation 6797 Uzs: Zeeman term for spin magnetic moment 6798 Uzo: Zeeman term for orbital magnetic moment 6799 Uef: electric energy by electric field 6800 UvdW: semi-empirical vdW energy 6801 6802 (see also PRB 72, 045121(2005) for the energy contributions) 6803 6804 6805 6806 Chemical potential (Hartree) -0.175781250000 6807 6808*********************************************************** 6809*********************************************************** 6810 SCF history at MD=91 6811*********************************************************** 6812*********************************************************** 6813 6814 SCF= 1 NormRD= 1.000000000000 Uele= -63.876371827003 6815 SCF= 2 NormRD= 0.008533014553 Uele= -63.875735991738 6816 SCF= 3 NormRD= 0.006731335106 Uele= -63.875366341698 6817 SCF= 4 NormRD= 0.001468110520 Uele= -63.875118626419 6818 SCF= 5 NormRD= 0.000361771905 Uele= -63.874753687136 6819 SCF= 6 NormRD= 0.000419440992 Uele= -63.874641113838 6820 SCF= 7 NormRD= 0.000078398332 Uele= -63.874688096043 6821 SCF= 8 NormRD= 0.000021704391 Uele= -63.874709250024 6822 SCF= 9 NormRD= 0.000013808898 Uele= -63.874712416372 6823 SCF= 10 NormRD= 0.000007900000 Uele= -63.874718146388 6824 SCF= 11 NormRD= 0.000001132578 Uele= -63.874715578642 6825 SCF= 12 NormRD= 0.000000374997 Uele= -63.874714183431 6826 SCF= 13 NormRD= 0.000000118260 Uele= -63.874714233714 6827 SCF= 14 NormRD= 0.000000025648 Uele= -63.874714404027 6828 SCF= 15 NormRD= 0.000000012052 Uele= -63.874714389487 6829 SCF= 16 NormRD= 0.000000003448 Uele= -63.874714385763 6830 SCF= 17 NormRD= 0.000000001088 Uele= -63.874714385240 6831 6832******************************************************* 6833 Total energy (Hartree) at MD =91 6834******************************************************* 6835 6836 Uele. -63.874714385240 6837 6838 Ukin. 164.835578058521 6839 UH0. -1128.239386979311 6840 UH1. 0.938770937965 6841 Una. -178.634180385833 6842 Unl. 26.574065407675 6843 Uxc0. -32.420912590355 6844 Uxc1. -32.420912590355 6845 Ucore. 948.034419537735 6846 Uhub. 0.000000000000 6847 Ucs. 0.000000000000 6848 Uzs. 0.000000000000 6849 Uzo. 0.000000000000 6850 Uef. 0.000000000000 6851 UvdW 0.000000000000 6852 Utot. -231.332558603957 6853 6854 Note: 6855 6856 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6857 6858 Uene: band energy 6859 Ukin: kinetic energy 6860 UH0: electric part of screened Coulomb energy 6861 UH1: difference electron-electron Coulomb energy 6862 Una: neutral atom potential energy 6863 Unl: non-local potential energy 6864 Uxc0: exchange-correlation energy for alpha spin 6865 Uxc1: exchange-correlation energy for beta spin 6866 Ucore: core-core Coulomb energy 6867 Uhub: LDA+U energy 6868 Ucs: constraint energy for spin orientation 6869 Uzs: Zeeman term for spin magnetic moment 6870 Uzo: Zeeman term for orbital magnetic moment 6871 Uef: electric energy by electric field 6872 UvdW: semi-empirical vdW energy 6873 6874 (see also PRB 72, 045121(2005) for the energy contributions) 6875 6876 6877 6878 Chemical potential (Hartree) -0.175781250000 6879 6880*********************************************************** 6881*********************************************************** 6882 SCF history at MD=92 6883*********************************************************** 6884*********************************************************** 6885 6886 SCF= 1 NormRD= 1.000000000000 Uele= -63.871906747485 6887 SCF= 2 NormRD= 0.008818970376 Uele= -63.872839326262 6888 SCF= 3 NormRD= 0.006919933546 Uele= -63.873455657469 6889 SCF= 4 NormRD= 0.002570740103 Uele= -63.875411815177 6890 SCF= 5 NormRD= 0.000931368774 Uele= -63.875284149355 6891 SCF= 6 NormRD= 0.000316405553 Uele= -63.875376528237 6892 SCF= 7 NormRD= 0.000118106069 Uele= -63.875508425869 6893 SCF= 8 NormRD= 0.000053240190 Uele= -63.875449300696 6894 SCF= 9 NormRD= 0.000021947216 Uele= -63.875456027156 6895 SCF= 10 NormRD= 0.000006433915 Uele= -63.875445655022 6896 SCF= 11 NormRD= 0.000001631847 Uele= -63.875446752404 6897 SCF= 12 NormRD= 0.000000626622 Uele= -63.875449686706 6898 SCF= 13 NormRD= 0.000000154449 Uele= -63.875449254421 6899 SCF= 14 NormRD= 0.000000044849 Uele= -63.875448988073 6900 SCF= 15 NormRD= 0.000000019340 Uele= -63.875449032227 6901 SCF= 16 NormRD= 0.000000003869 Uele= -63.875449042997 6902 SCF= 17 NormRD= 0.000000001124 Uele= -63.875449039705 6903 SCF= 18 NormRD= 0.000000000290 Uele= -63.875449040236 6904 6905******************************************************* 6906 Total energy (Hartree) at MD =92 6907******************************************************* 6908 6909 Uele. -63.875449040236 6910 6911 Ukin. 164.837238350450 6912 UH0. -1128.287732651263 6913 UH1. 0.938854233387 6914 Una. -178.634998047951 6915 Unl. 26.573242591487 6916 Uxc0. -32.420984779308 6917 Uxc1. -32.420984779308 6918 Ucore. 948.082795271971 6919 Uhub. 0.000000000000 6920 Ucs. 0.000000000000 6921 Uzs. 0.000000000000 6922 Uzo. 0.000000000000 6923 Uef. 0.000000000000 6924 UvdW 0.000000000000 6925 Utot. -231.332569810536 6926 6927 Note: 6928 6929 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 6930 6931 Uene: band energy 6932 Ukin: kinetic energy 6933 UH0: electric part of screened Coulomb energy 6934 UH1: difference electron-electron Coulomb energy 6935 Una: neutral atom potential energy 6936 Unl: non-local potential energy 6937 Uxc0: exchange-correlation energy for alpha spin 6938 Uxc1: exchange-correlation energy for beta spin 6939 Ucore: core-core Coulomb energy 6940 Uhub: LDA+U energy 6941 Ucs: constraint energy for spin orientation 6942 Uzs: Zeeman term for spin magnetic moment 6943 Uzo: Zeeman term for orbital magnetic moment 6944 Uef: electric energy by electric field 6945 UvdW: semi-empirical vdW energy 6946 6947 (see also PRB 72, 045121(2005) for the energy contributions) 6948 6949 6950 6951 Chemical potential (Hartree) -0.175781250000 6952 6953*********************************************************** 6954*********************************************************** 6955 SCF history at MD=93 6956*********************************************************** 6957*********************************************************** 6958 6959 SCF= 1 NormRD= 1.000000000000 Uele= -63.874978329914 6960 SCF= 2 NormRD= 0.006193187346 Uele= -63.875245174625 6961 SCF= 3 NormRD= 0.004882051440 Uele= -63.875437168284 6962 SCF= 4 NormRD= 0.002022877314 Uele= -63.876387294552 6963 SCF= 5 NormRD= 0.000528970599 Uele= -63.875938530586 6964 SCF= 6 NormRD= 0.000193856642 Uele= -63.876063935801 6965 SCF= 7 NormRD= 0.000086457928 Uele= -63.876054572521 6966 SCF= 8 NormRD= 0.000045919446 Uele= -63.876064824400 6967 SCF= 9 NormRD= 0.000007833430 Uele= -63.876051018463 6968 SCF= 10 NormRD= 0.000004278004 Uele= -63.876048104834 6969 SCF= 11 NormRD= 0.000000936623 Uele= -63.876050807265 6970 SCF= 12 NormRD= 0.000000374644 Uele= -63.876051678337 6971 SCF= 13 NormRD= 0.000000115215 Uele= -63.876051118227 6972 SCF= 14 NormRD= 0.000000025810 Uele= -63.876051121079 6973 SCF= 15 NormRD= 0.000000006518 Uele= -63.876051154988 6974 SCF= 16 NormRD= 0.000000002286 Uele= -63.876051152095 6975 SCF= 17 NormRD= 0.000000000742 Uele= -63.876051149686 6976 SCF= 18 NormRD= 0.000000000189 Uele= -63.876051150096 6977 6978******************************************************* 6979 Total energy (Hartree) at MD =93 6980******************************************************* 6981 6982 Uele. -63.876051150096 6983 6984 Ukin. 164.837766278211 6985 UH0. -1128.311910202274 6986 UH1. 0.938889917746 6987 Una. -178.634400831947 6988 Unl. 26.572696491443 6989 Uxc0. -32.420988888991 6990 Uxc1. -32.420988888991 6991 Ucore. 948.106359874559 6992 Uhub. 0.000000000000 6993 Ucs. 0.000000000000 6994 Uzs. 0.000000000000 6995 Uzo. 0.000000000000 6996 Uef. 0.000000000000 6997 UvdW 0.000000000000 6998 Utot. -231.332576250243 6999 7000 Note: 7001 7002 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7003 7004 Uene: band energy 7005 Ukin: kinetic energy 7006 UH0: electric part of screened Coulomb energy 7007 UH1: difference electron-electron Coulomb energy 7008 Una: neutral atom potential energy 7009 Unl: non-local potential energy 7010 Uxc0: exchange-correlation energy for alpha spin 7011 Uxc1: exchange-correlation energy for beta spin 7012 Ucore: core-core Coulomb energy 7013 Uhub: LDA+U energy 7014 Ucs: constraint energy for spin orientation 7015 Uzs: Zeeman term for spin magnetic moment 7016 Uzo: Zeeman term for orbital magnetic moment 7017 Uef: electric energy by electric field 7018 UvdW: semi-empirical vdW energy 7019 7020 (see also PRB 72, 045121(2005) for the energy contributions) 7021 7022 7023 7024 Chemical potential (Hartree) -0.175781250000 7025 7026*********************************************************** 7027*********************************************************** 7028 SCF history at MD=94 7029*********************************************************** 7030*********************************************************** 7031 7032 SCF= 1 NormRD= 1.000000000000 Uele= -63.880128048102 7033 SCF= 2 NormRD= 0.007014766820 Uele= -63.879519384335 7034 SCF= 3 NormRD= 0.005500264941 Uele= -63.879139723166 7035 SCF= 4 NormRD= 0.002331383916 Uele= -63.878424029421 7036 SCF= 5 NormRD= 0.000708621676 Uele= -63.878253802131 7037 SCF= 6 NormRD= 0.000262895066 Uele= -63.878337431223 7038 SCF= 7 NormRD= 0.000087342031 Uele= -63.878204995656 7039 SCF= 8 NormRD= 0.000020482773 Uele= -63.878233060482 7040 SCF= 9 NormRD= 0.000007918507 Uele= -63.878243422226 7041 SCF= 10 NormRD= 0.000007333776 Uele= -63.878245093942 7042 SCF= 11 NormRD= 0.000001212895 Uele= -63.878243239701 7043 SCF= 12 NormRD= 0.000000283400 Uele= -63.878243075791 7044 SCF= 13 NormRD= 0.000000084601 Uele= -63.878242831613 7045 SCF= 14 NormRD= 0.000000032989 Uele= -63.878242962699 7046 SCF= 15 NormRD= 0.000000007670 Uele= -63.878242968280 7047 SCF= 16 NormRD= 0.000000003539 Uele= -63.878242960980 7048 SCF= 17 NormRD= 0.000000000772 Uele= -63.878242958295 7049 SCF= 18 NormRD= 0.000000000227 Uele= -63.878242959678 7050 SCF= 19 NormRD= 0.000000000058 Uele= -63.878242959695 7051 7052******************************************************* 7053 Total energy (Hartree) at MD =94 7054******************************************************* 7055 7056 Uele. -63.878242959695 7057 7058 Ukin. 164.842450037816 7059 UH0. -1128.384359495324 7060 UH1. 0.938874219116 7061 Una. -178.639414321269 7062 Unl. 26.571930300844 7063 Uxc0. -32.421568815001 7064 Uxc1. -32.421568815001 7065 Ucore. 948.181073264053 7066 Uhub. 0.000000000000 7067 Ucs. 0.000000000000 7068 Uzs. 0.000000000000 7069 Uzo. 0.000000000000 7070 Uef. 0.000000000000 7071 UvdW 0.000000000000 7072 Utot. -231.332583624767 7073 7074 Note: 7075 7076 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7077 7078 Uene: band energy 7079 Ukin: kinetic energy 7080 UH0: electric part of screened Coulomb energy 7081 UH1: difference electron-electron Coulomb energy 7082 Una: neutral atom potential energy 7083 Unl: non-local potential energy 7084 Uxc0: exchange-correlation energy for alpha spin 7085 Uxc1: exchange-correlation energy for beta spin 7086 Ucore: core-core Coulomb energy 7087 Uhub: LDA+U energy 7088 Ucs: constraint energy for spin orientation 7089 Uzs: Zeeman term for spin magnetic moment 7090 Uzo: Zeeman term for orbital magnetic moment 7091 Uef: electric energy by electric field 7092 UvdW: semi-empirical vdW energy 7093 7094 (see also PRB 72, 045121(2005) for the energy contributions) 7095 7096 7097 7098 Chemical potential (Hartree) -0.175781250000 7099 7100*********************************************************** 7101*********************************************************** 7102 SCF history at MD=95 7103*********************************************************** 7104*********************************************************** 7105 7106 SCF= 1 NormRD= 1.000000000000 Uele= -63.881025978756 7107 SCF= 2 NormRD= 0.020710877184 Uele= -63.881638767488 7108 SCF= 3 NormRD= 0.016350580073 Uele= -63.882003258641 7109 SCF= 4 NormRD= 0.002186801607 Uele= -63.882435194091 7110 SCF= 5 NormRD= 0.001132169468 Uele= -63.882940294963 7111 SCF= 6 NormRD= 0.000893741581 Uele= -63.882908485656 7112 SCF= 7 NormRD= 0.000116654131 Uele= -63.882961416813 7113 SCF= 8 NormRD= 0.000048781959 Uele= -63.882948973741 7114 SCF= 9 NormRD= 0.000040129958 Uele= -63.882924287473 7115 SCF= 10 NormRD= 0.000013050461 Uele= -63.882937102181 7116 SCF= 11 NormRD= 0.000001672831 Uele= -63.882938559818 7117 SCF= 12 NormRD= 0.000001039091 Uele= -63.882938105595 7118 SCF= 13 NormRD= 0.000000199066 Uele= -63.882938892909 7119 SCF= 14 NormRD= 0.000000074751 Uele= -63.882938637778 7120 SCF= 15 NormRD= 0.000000024899 Uele= -63.882938603003 7121 SCF= 16 NormRD= 0.000000007409 Uele= -63.882938621784 7122 SCF= 17 NormRD= 0.000000002002 Uele= -63.882938628750 7123 SCF= 18 NormRD= 0.000000000666 Uele= -63.882938624844 7124 SCF= 19 NormRD= 0.000000000172 Uele= -63.882938624231 7125 7126******************************************************* 7127 Total energy (Hartree) at MD =95 7128******************************************************* 7129 7130 Uele. -63.882938624231 7131 7132 Ukin. 164.848526690167 7133 UH0. -1128.432795769242 7134 UH1. 0.938781797234 7135 Una. -178.646702760987 7136 Unl. 26.571080126343 7137 Uxc0. -32.422354015110 7138 Uxc1. -32.422354015110 7139 Ucore. 948.233225995259 7140 Uhub. 0.000000000000 7141 Ucs. 0.000000000000 7142 Uzs. 0.000000000000 7143 Uzo. 0.000000000000 7144 Uef. 0.000000000000 7145 UvdW 0.000000000000 7146 Utot. -231.332591951447 7147 7148 Note: 7149 7150 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7151 7152 Uene: band energy 7153 Ukin: kinetic energy 7154 UH0: electric part of screened Coulomb energy 7155 UH1: difference electron-electron Coulomb energy 7156 Una: neutral atom potential energy 7157 Unl: non-local potential energy 7158 Uxc0: exchange-correlation energy for alpha spin 7159 Uxc1: exchange-correlation energy for beta spin 7160 Ucore: core-core Coulomb energy 7161 Uhub: LDA+U energy 7162 Ucs: constraint energy for spin orientation 7163 Uzs: Zeeman term for spin magnetic moment 7164 Uzo: Zeeman term for orbital magnetic moment 7165 Uef: electric energy by electric field 7166 UvdW: semi-empirical vdW energy 7167 7168 (see also PRB 72, 045121(2005) for the energy contributions) 7169 7170 7171 7172 Chemical potential (Hartree) -0.175781250000 7173 7174*********************************************************** 7175*********************************************************** 7176 SCF history at MD=96 7177*********************************************************** 7178*********************************************************** 7179 7180 SCF= 1 NormRD= 1.000000000000 Uele= -63.889567489656 7181 SCF= 2 NormRD= 0.004915935879 Uele= -63.889400521788 7182 SCF= 3 NormRD= 0.003844570021 Uele= -63.889266991066 7183 SCF= 4 NormRD= 0.001604862078 Uele= -63.889160742092 7184 SCF= 5 NormRD= 0.000536757212 Uele= -63.889105844226 7185 SCF= 6 NormRD= 0.000227935170 Uele= -63.889162966116 7186 SCF= 7 NormRD= 0.000080943204 Uele= -63.889009653493 7187 SCF= 8 NormRD= 0.000029862346 Uele= -63.889061063672 7188 SCF= 9 NormRD= 0.000016461126 Uele= -63.889067682127 7189 SCF= 10 NormRD= 0.000004081903 Uele= -63.889071962815 7190 SCF= 11 NormRD= 0.000001041653 Uele= -63.889069596921 7191 SCF= 12 NormRD= 0.000000463536 Uele= -63.889068685113 7192 SCF= 13 NormRD= 0.000000096240 Uele= -63.889069078633 7193 SCF= 14 NormRD= 0.000000032244 Uele= -63.889069133202 7194 SCF= 15 NormRD= 0.000000010065 Uele= -63.889069106080 7195 SCF= 16 NormRD= 0.000000002362 Uele= -63.889069103174 7196 SCF= 17 NormRD= 0.000000000828 Uele= -63.889069104013 7197 7198******************************************************* 7199 Total energy (Hartree) at MD =96 7200******************************************************* 7201 7202 Uele. -63.889069104013 7203 7204 Ukin. 164.857502231042 7205 UH0. -1128.509879146363 7206 UH1. 0.938675836786 7207 Una. -178.658139817671 7208 Unl. 26.569960820503 7209 Uxc0. -32.423510361866 7210 Uxc1. -32.423510361866 7211 Ucore. 948.316300802349 7212 Uhub. 0.000000000000 7213 Ucs. 0.000000000000 7214 Uzs. 0.000000000000 7215 Uzo. 0.000000000000 7216 Uef. 0.000000000000 7217 UvdW 0.000000000000 7218 Utot. -231.332599997086 7219 7220 Note: 7221 7222 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7223 7224 Uene: band energy 7225 Ukin: kinetic energy 7226 UH0: electric part of screened Coulomb energy 7227 UH1: difference electron-electron Coulomb energy 7228 Una: neutral atom potential energy 7229 Unl: non-local potential energy 7230 Uxc0: exchange-correlation energy for alpha spin 7231 Uxc1: exchange-correlation energy for beta spin 7232 Ucore: core-core Coulomb energy 7233 Uhub: LDA+U energy 7234 Ucs: constraint energy for spin orientation 7235 Uzs: Zeeman term for spin magnetic moment 7236 Uzo: Zeeman term for orbital magnetic moment 7237 Uef: electric energy by electric field 7238 UvdW: semi-empirical vdW energy 7239 7240 (see also PRB 72, 045121(2005) for the energy contributions) 7241 7242 7243 7244 Chemical potential (Hartree) -0.175781250000 7245 7246*********************************************************** 7247*********************************************************** 7248 SCF history at MD=97 7249*********************************************************** 7250*********************************************************** 7251 7252 SCF= 1 NormRD= 1.000000000000 Uele= -63.892292776429 7253 SCF= 2 NormRD= 0.007357914600 Uele= -63.893553968454 7254 SCF= 3 NormRD= 0.005778994884 Uele= -63.894362391180 7255 SCF= 4 NormRD= 0.001686082461 Uele= -63.895065731886 7256 SCF= 5 NormRD= 0.000814644317 Uele= -63.896144972104 7257 SCF= 6 NormRD= 0.000228582862 Uele= -63.896293708821 7258 SCF= 7 NormRD= 0.000087849454 Uele= -63.896366371480 7259 SCF= 8 NormRD= 0.000016252287 Uele= -63.896339567742 7260 SCF= 9 NormRD= 0.000016186636 Uele= -63.896333874216 7261 SCF= 10 NormRD= 0.000005021278 Uele= -63.896328071896 7262 SCF= 11 NormRD= 0.000001469925 Uele= -63.896330480622 7263 SCF= 12 NormRD= 0.000000297503 Uele= -63.896332282838 7264 SCF= 13 NormRD= 0.000000108177 Uele= -63.896332107245 7265 SCF= 14 NormRD= 0.000000029259 Uele= -63.896331987344 7266 SCF= 15 NormRD= 0.000000006517 Uele= -63.896331988128 7267 7268******************************************************* 7269 Total energy (Hartree) at MD =97 7270******************************************************* 7271 7272 Uele. -63.896331988128 7273 7274 Ukin. 164.865619907411 7275 UH0. -1129.961750894429 7276 UH1. 0.938516275430 7277 Una. -178.667623336986 7278 Unl. 26.568567662133 7279 Uxc0. -32.424504401264 7280 Uxc1. -32.424504401264 7281 Ucore. 949.773067273345 7282 Uhub. 0.000000000000 7283 Ucs. 0.000000000000 7284 Uzs. 0.000000000000 7285 Uzo. 0.000000000000 7286 Uef. 0.000000000000 7287 UvdW 0.000000000000 7288 Utot. -231.332611915624 7289 7290 Note: 7291 7292 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7293 7294 Uene: band energy 7295 Ukin: kinetic energy 7296 UH0: electric part of screened Coulomb energy 7297 UH1: difference electron-electron Coulomb energy 7298 Una: neutral atom potential energy 7299 Unl: non-local potential energy 7300 Uxc0: exchange-correlation energy for alpha spin 7301 Uxc1: exchange-correlation energy for beta spin 7302 Ucore: core-core Coulomb energy 7303 Uhub: LDA+U energy 7304 Ucs: constraint energy for spin orientation 7305 Uzs: Zeeman term for spin magnetic moment 7306 Uzo: Zeeman term for orbital magnetic moment 7307 Uef: electric energy by electric field 7308 UvdW: semi-empirical vdW energy 7309 7310 (see also PRB 72, 045121(2005) for the energy contributions) 7311 7312 7313 7314 Chemical potential (Hartree) -0.175781250000 7315 7316*********************************************************** 7317*********************************************************** 7318 SCF history at MD=98 7319*********************************************************** 7320*********************************************************** 7321 7322 SCF= 1 NormRD= 1.000000000000 Uele= -63.902244517231 7323 SCF= 2 NormRD= 0.006947643317 Uele= -63.901964232407 7324 SCF= 3 NormRD= 0.005450402959 Uele= -63.901782537440 7325 SCF= 4 NormRD= 0.002100940366 Uele= -63.901739139332 7326 SCF= 5 NormRD= 0.000784030496 Uele= -63.901526441365 7327 SCF= 6 NormRD= 0.000270546308 Uele= -63.901528656233 7328 SCF= 7 NormRD= 0.000102001422 Uele= -63.901502509486 7329 SCF= 8 NormRD= 0.000045964054 Uele= -63.901479538743 7330 SCF= 9 NormRD= 0.000017694927 Uele= -63.901499781599 7331 SCF= 10 NormRD= 0.000006837910 Uele= -63.901502476114 7332 SCF= 11 NormRD= 0.000000932480 Uele= -63.901500682748 7333 SCF= 12 NormRD= 0.000000500465 Uele= -63.901499737247 7334 SCF= 13 NormRD= 0.000000132026 Uele= -63.901499729097 7335 SCF= 14 NormRD= 0.000000030604 Uele= -63.901499910695 7336 SCF= 15 NormRD= 0.000000012121 Uele= -63.901499906543 7337 SCF= 16 NormRD= 0.000000002633 Uele= -63.901499902694 7338 SCF= 17 NormRD= 0.000000000875 Uele= -63.901499897947 7339 SCF= 18 NormRD= 0.000000000238 Uele= -63.901499899811 7340 SCF= 19 NormRD= 0.000000000089 Uele= -63.901499899897 7341 7342******************************************************* 7343 Total energy (Hartree) at MD =98 7344******************************************************* 7345 7346 Uele. -63.901499899897 7347 7348 Ukin. 164.868367282461 7349 UH0. -1129.587826497283 7350 UH1. 0.938357902932 7351 Una. -178.669958746556 7352 Unl. 26.567716007089 7353 Uxc0. -32.424825271918 7354 Uxc1. -32.424825271918 7355 Ucore. 949.400371759990 7356 Uhub. 0.000000000000 7357 Ucs. 0.000000000000 7358 Uzs. 0.000000000000 7359 Uzo. 0.000000000000 7360 Uef. 0.000000000000 7361 UvdW 0.000000000000 7362 Utot. -231.332622835203 7363 7364 Note: 7365 7366 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7367 7368 Uene: band energy 7369 Ukin: kinetic energy 7370 UH0: electric part of screened Coulomb energy 7371 UH1: difference electron-electron Coulomb energy 7372 Una: neutral atom potential energy 7373 Unl: non-local potential energy 7374 Uxc0: exchange-correlation energy for alpha spin 7375 Uxc1: exchange-correlation energy for beta spin 7376 Ucore: core-core Coulomb energy 7377 Uhub: LDA+U energy 7378 Ucs: constraint energy for spin orientation 7379 Uzs: Zeeman term for spin magnetic moment 7380 Uzo: Zeeman term for orbital magnetic moment 7381 Uef: electric energy by electric field 7382 UvdW: semi-empirical vdW energy 7383 7384 (see also PRB 72, 045121(2005) for the energy contributions) 7385 7386 7387 7388 Chemical potential (Hartree) -0.175781250000 7389 7390*********************************************************** 7391*********************************************************** 7392 SCF history at MD=99 7393*********************************************************** 7394*********************************************************** 7395 7396 SCF= 1 NormRD= 1.000000000000 Uele= -63.898292964711 7397 SCF= 2 NormRD= 0.005365061852 Uele= -63.899378418574 7398 SCF= 3 NormRD= 0.004221551426 Uele= -63.900087796714 7399 SCF= 4 NormRD= 0.001438638885 Uele= -63.901453451572 7400 SCF= 5 NormRD= 0.000593526300 Uele= -63.901404638653 7401 SCF= 6 NormRD= 0.000222836744 Uele= -63.901714753896 7402 SCF= 7 NormRD= 0.000071297381 Uele= -63.901844331737 7403 SCF= 8 NormRD= 0.000031684609 Uele= -63.901800692948 7404 SCF= 9 NormRD= 0.000012238251 Uele= -63.901784401003 7405 SCF= 10 NormRD= 0.000004009400 Uele= -63.901784564777 7406 SCF= 11 NormRD= 0.000000935214 Uele= -63.901782757539 7407 SCF= 12 NormRD= 0.000000209921 Uele= -63.901784875096 7408 SCF= 13 NormRD= 0.000000097682 Uele= -63.901784736793 7409 SCF= 14 NormRD= 0.000000026751 Uele= -63.901784653606 7410 SCF= 15 NormRD= 0.000000006186 Uele= -63.901784657261 7411 SCF= 16 NormRD= 0.000000002426 Uele= -63.901784662430 7412 SCF= 17 NormRD= 0.000000000644 Uele= -63.901784662302 7413 7414******************************************************* 7415 Total energy (Hartree) at MD =99 7416******************************************************* 7417 7418 Uele. -63.901784662302 7419 7420 Ukin. 164.863236866377 7421 UH0. -1129.625929531247 7422 UH1. 0.938284462123 7423 Una. -178.662673722685 7424 Unl. 26.568070778332 7425 Uxc0. -32.424183588139 7426 Uxc1. -32.424183588139 7427 Ucore. 949.434746209089 7428 Uhub. 0.000000000000 7429 Ucs. 0.000000000000 7430 Uzs. 0.000000000000 7431 Uzo. 0.000000000000 7432 Uef. 0.000000000000 7433 UvdW 0.000000000000 7434 Utot. -231.332632114288 7435 7436 Note: 7437 7438 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7439 7440 Uene: band energy 7441 Ukin: kinetic energy 7442 UH0: electric part of screened Coulomb energy 7443 UH1: difference electron-electron Coulomb energy 7444 Una: neutral atom potential energy 7445 Unl: non-local potential energy 7446 Uxc0: exchange-correlation energy for alpha spin 7447 Uxc1: exchange-correlation energy for beta spin 7448 Ucore: core-core Coulomb energy 7449 Uhub: LDA+U energy 7450 Ucs: constraint energy for spin orientation 7451 Uzs: Zeeman term for spin magnetic moment 7452 Uzo: Zeeman term for orbital magnetic moment 7453 Uef: electric energy by electric field 7454 UvdW: semi-empirical vdW energy 7455 7456 (see also PRB 72, 045121(2005) for the energy contributions) 7457 7458 7459 7460 Chemical potential (Hartree) -0.175781250000 7461 7462*********************************************************** 7463*********************************************************** 7464 SCF history at MD=100 7465*********************************************************** 7466*********************************************************** 7467 7468 SCF= 1 NormRD= 1.000000000000 Uele= -63.902947765370 7469 SCF= 2 NormRD= 0.008232037450 Uele= -63.901818776483 7470 SCF= 3 NormRD= 0.006487694800 Uele= -63.901144894793 7471 SCF= 4 NormRD= 0.002032536877 Uele= -63.900239522286 7472 SCF= 5 NormRD= 0.000774484094 Uele= -63.899514285285 7473 SCF= 6 NormRD= 0.000310681676 Uele= -63.899201574377 7474 SCF= 7 NormRD= 0.000085319829 Uele= -63.899194146380 7475 SCF= 8 NormRD= 0.000048502425 Uele= -63.899248219703 7476 SCF= 9 NormRD= 0.000012905848 Uele= -63.899248596455 7477 SCF= 10 NormRD= 0.000005621059 Uele= -63.899251908216 7478 SCF= 11 NormRD= 0.000001086725 Uele= -63.899251756302 7479 SCF= 12 NormRD= 0.000000477065 Uele= -63.899249127828 7480 SCF= 13 NormRD= 0.000000113444 Uele= -63.899249563820 7481 SCF= 14 NormRD= 0.000000027958 Uele= -63.899249822079 7482 SCF= 15 NormRD= 0.000000009369 Uele= -63.899249783836 7483 SCF= 16 NormRD= 0.000000003571 Uele= -63.899249773633 7484 SCF= 17 NormRD= 0.000000000875 Uele= -63.899249774721 7485 SCF= 18 NormRD= 0.000000000272 Uele= -63.899249774773 7486 7487******************************************************* 7488 Total energy (Hartree) at MD =100 7489******************************************************* 7490 7491 Uele. -63.899249774773 7492 7493 Ukin. 164.854629089781 7494 UH0. -1129.595421984569 7495 UH1. 0.938309117634 7496 Una. -178.652065574622 7497 Unl. 26.569243445239 7498 Uxc0. -32.423115415103 7499 Uxc1. -32.423115415103 7500 Ucore. 949.398891046804 7501 Uhub. 0.000000000000 7502 Ucs. 0.000000000000 7503 Uzs. 0.000000000000 7504 Uzo. 0.000000000000 7505 Uef. 0.000000000000 7506 UvdW 0.000000000000 7507 Utot. -231.332645689937 7508 7509 Note: 7510 7511 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7512 7513 Uene: band energy 7514 Ukin: kinetic energy 7515 UH0: electric part of screened Coulomb energy 7516 UH1: difference electron-electron Coulomb energy 7517 Una: neutral atom potential energy 7518 Unl: non-local potential energy 7519 Uxc0: exchange-correlation energy for alpha spin 7520 Uxc1: exchange-correlation energy for beta spin 7521 Ucore: core-core Coulomb energy 7522 Uhub: LDA+U energy 7523 Ucs: constraint energy for spin orientation 7524 Uzs: Zeeman term for spin magnetic moment 7525 Uzo: Zeeman term for orbital magnetic moment 7526 Uef: electric energy by electric field 7527 UvdW: semi-empirical vdW energy 7528 7529 (see also PRB 72, 045121(2005) for the energy contributions) 7530 7531 7532 7533 Chemical potential (Hartree) -0.175781250000 7534 7535*********************************************************** 7536*********************************************************** 7537 SCF history at MD=101 7538*********************************************************** 7539*********************************************************** 7540 7541 SCF= 1 NormRD= 1.000000000000 Uele= -63.907379953063 7542 SCF= 2 NormRD= 0.012526469930 Uele= -63.904823178258 7543 SCF= 3 NormRD= 0.009781197133 Uele= -63.903130144781 7544 SCF= 4 NormRD= 0.003631449595 Uele= -63.899882455537 7545 SCF= 5 NormRD= 0.001761616307 Uele= -63.900091711073 7546 SCF= 6 NormRD= 0.000474342899 Uele= -63.899397361418 7547 SCF= 7 NormRD= 0.000232130152 Uele= -63.899160753284 7548 SCF= 8 NormRD= 0.000091623809 Uele= -63.899247650086 7549 SCF= 9 NormRD= 0.000028588833 Uele= -63.899287500292 7550 SCF= 10 NormRD= 0.000010116551 Uele= -63.899294864495 7551 SCF= 11 NormRD= 0.000002674967 Uele= -63.899296882139 7552 SCF= 12 NormRD= 0.000001069996 Uele= -63.899292066133 7553 SCF= 13 NormRD= 0.000000302932 Uele= -63.899292290159 7554 SCF= 14 NormRD= 0.000000072338 Uele= -63.899292691027 7555 SCF= 15 NormRD= 0.000000017658 Uele= -63.899292677930 7556 SCF= 16 NormRD= 0.000000006104 Uele= -63.899292654228 7557 SCF= 17 NormRD= 0.000000001529 Uele= -63.899292658805 7558 SCF= 18 NormRD= 0.000000000522 Uele= -63.899292659241 7559 7560******************************************************* 7561 Total energy (Hartree) at MD =101 7562******************************************************* 7563 7564 Uele. -63.899292659241 7565 7566 Ukin. 164.850433820875 7567 UH0. -1129.590321263003 7568 UH1. 0.938340377697 7569 Una. -178.647135488359 7570 Unl. 26.569907030825 7571 Uxc0. -32.422580462343 7572 Uxc1. -32.422580462343 7573 Ucore. 949.391275086948 7574 Uhub. 0.000000000000 7575 Ucs. 0.000000000000 7576 Uzs. 0.000000000000 7577 Uzo. 0.000000000000 7578 Uef. 0.000000000000 7579 UvdW 0.000000000000 7580 Utot. -231.332661359703 7581 7582 Note: 7583 7584 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7585 7586 Uene: band energy 7587 Ukin: kinetic energy 7588 UH0: electric part of screened Coulomb energy 7589 UH1: difference electron-electron Coulomb energy 7590 Una: neutral atom potential energy 7591 Unl: non-local potential energy 7592 Uxc0: exchange-correlation energy for alpha spin 7593 Uxc1: exchange-correlation energy for beta spin 7594 Ucore: core-core Coulomb energy 7595 Uhub: LDA+U energy 7596 Ucs: constraint energy for spin orientation 7597 Uzs: Zeeman term for spin magnetic moment 7598 Uzo: Zeeman term for orbital magnetic moment 7599 Uef: electric energy by electric field 7600 UvdW: semi-empirical vdW energy 7601 7602 (see also PRB 72, 045121(2005) for the energy contributions) 7603 7604 7605 7606 Chemical potential (Hartree) -0.175781250000 7607 7608*********************************************************** 7609*********************************************************** 7610 SCF history at MD=102 7611*********************************************************** 7612*********************************************************** 7613 7614 SCF= 1 NormRD= 1.000000000000 Uele= -63.904503809387 7615 SCF= 2 NormRD= 0.008251867958 Uele= -63.904310088604 7616 SCF= 3 NormRD= 0.006477266301 Uele= -63.904166248455 7617 SCF= 4 NormRD= 0.002317474889 Uele= -63.902553348824 7618 SCF= 5 NormRD= 0.000372664688 Uele= -63.903498300787 7619 SCF= 6 NormRD= 0.000380537780 Uele= -63.903528673332 7620 SCF= 7 NormRD= 0.000143522830 Uele= -63.903415914599 7621 SCF= 8 NormRD= 0.000016059311 Uele= -63.903459421649 7622 SCF= 9 NormRD= 0.000010227289 Uele= -63.903466387597 7623 SCF= 10 NormRD= 0.000005708214 Uele= -63.903465790217 7624 SCF= 11 NormRD= 0.000001859627 Uele= -63.903463749080 7625 SCF= 12 NormRD= 0.000000623000 Uele= -63.903463929273 7626 SCF= 13 NormRD= 0.000000136358 Uele= -63.903463942988 7627 SCF= 14 NormRD= 0.000000039549 Uele= -63.903463871940 7628 SCF= 15 NormRD= 0.000000014371 Uele= -63.903463919616 7629 SCF= 16 NormRD= 0.000000003347 Uele= -63.903463926567 7630 SCF= 17 NormRD= 0.000000000704 Uele= -63.903463921182 7631 SCF= 18 NormRD= 0.000000000266 Uele= -63.903463920576 7632 7633******************************************************* 7634 Total energy (Hartree) at MD =102 7635******************************************************* 7636 7637 Uele. -63.903463920576 7638 7639 Ukin. 164.856554259426 7640 UH0. -1129.663178016371 7641 UH1. 0.938275491193 7642 Una. -178.654079524995 7643 Unl. 26.568844014408 7644 Uxc0. -32.423246750912 7645 Uxc1. -32.423246750912 7646 Ucore. 949.467404292123 7647 Uhub. 0.000000000000 7648 Ucs. 0.000000000000 7649 Uzs. 0.000000000000 7650 Uzo. 0.000000000000 7651 Uef. 0.000000000000 7652 UvdW 0.000000000000 7653 Utot. -231.332672986041 7654 7655 Note: 7656 7657 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7658 7659 Uene: band energy 7660 Ukin: kinetic energy 7661 UH0: electric part of screened Coulomb energy 7662 UH1: difference electron-electron Coulomb energy 7663 Una: neutral atom potential energy 7664 Unl: non-local potential energy 7665 Uxc0: exchange-correlation energy for alpha spin 7666 Uxc1: exchange-correlation energy for beta spin 7667 Ucore: core-core Coulomb energy 7668 Uhub: LDA+U energy 7669 Ucs: constraint energy for spin orientation 7670 Uzs: Zeeman term for spin magnetic moment 7671 Uzo: Zeeman term for orbital magnetic moment 7672 Uef: electric energy by electric field 7673 UvdW: semi-empirical vdW energy 7674 7675 (see also PRB 72, 045121(2005) for the energy contributions) 7676 7677 7678 7679 Chemical potential (Hartree) -0.175781250000 7680 7681*********************************************************** 7682*********************************************************** 7683 SCF history at MD=103 7684*********************************************************** 7685*********************************************************** 7686 7687 SCF= 1 NormRD= 1.000000000000 Uele= -63.916022893143 7688 SCF= 2 NormRD= 0.019071266316 Uele= -63.914303873752 7689 SCF= 3 NormRD= 0.015010414506 Uele= -63.913316680578 7690 SCF= 4 NormRD= 0.004016551410 Uele= -63.911819113864 7691 SCF= 5 NormRD= 0.001822821492 Uele= -63.911287764637 7692 SCF= 6 NormRD= 0.000738036299 Uele= -63.911579867779 7693 SCF= 7 NormRD= 0.000214908484 Uele= -63.911116308457 7694 SCF= 8 NormRD= 0.000085885691 Uele= -63.911286471070 7695 SCF= 9 NormRD= 0.000039740792 Uele= -63.911323807625 7696 SCF= 10 NormRD= 0.000013348318 Uele= -63.911323892134 7697 SCF= 11 NormRD= 0.000002357311 Uele= -63.911320240255 7698 SCF= 12 NormRD= 0.000001204750 Uele= -63.911316973971 7699 SCF= 13 NormRD= 0.000000297700 Uele= -63.911317080782 7700 SCF= 14 NormRD= 0.000000080829 Uele= -63.911317369525 7701 SCF= 15 NormRD= 0.000000024981 Uele= -63.911317454583 7702 SCF= 16 NormRD= 0.000000009051 Uele= -63.911317415021 7703 SCF= 17 NormRD= 0.000000001811 Uele= -63.911317415939 7704 7705******************************************************* 7706 Total energy (Hartree) at MD =103 7707******************************************************* 7708 7709 Uele. -63.911317415939 7710 7711 Ukin. 164.870935147962 7712 UH0. -1131.199145496618 7713 UH1. 0.938118514172 7714 Una. -178.669586157114 7715 Unl. 26.566046492030 7716 Uxc0. -32.424814526407 7717 Uxc1. -32.424814526407 7718 Ucore. 951.010573094424 7719 Uhub. 0.000000000000 7720 Ucs. 0.000000000000 7721 Uzs. 0.000000000000 7722 Uzo. 0.000000000000 7723 Uef. 0.000000000000 7724 UvdW 0.000000000000 7725 Utot. -231.332687457959 7726 7727 Note: 7728 7729 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7730 7731 Uene: band energy 7732 Ukin: kinetic energy 7733 UH0: electric part of screened Coulomb energy 7734 UH1: difference electron-electron Coulomb energy 7735 Una: neutral atom potential energy 7736 Unl: non-local potential energy 7737 Uxc0: exchange-correlation energy for alpha spin 7738 Uxc1: exchange-correlation energy for beta spin 7739 Ucore: core-core Coulomb energy 7740 Uhub: LDA+U energy 7741 Ucs: constraint energy for spin orientation 7742 Uzs: Zeeman term for spin magnetic moment 7743 Uzo: Zeeman term for orbital magnetic moment 7744 Uef: electric energy by electric field 7745 UvdW: semi-empirical vdW energy 7746 7747 (see also PRB 72, 045121(2005) for the energy contributions) 7748 7749 7750 7751 Chemical potential (Hartree) -0.175781250000 7752 7753*********************************************************** 7754*********************************************************** 7755 SCF history at MD=104 7756*********************************************************** 7757*********************************************************** 7758 7759 SCF= 1 NormRD= 1.000000000000 Uele= -63.909235328621 7760 SCF= 2 NormRD= 0.010318929985 Uele= -63.911050999871 7761 SCF= 3 NormRD= 0.008158300278 Uele= -63.912151624827 7762 SCF= 4 NormRD= 0.003625349149 Uele= -63.914459060915 7763 SCF= 5 NormRD= 0.001040436131 Uele= -63.914588221105 7764 SCF= 6 NormRD= 0.000208413081 Uele= -63.915088275723 7765 SCF= 7 NormRD= 0.000082570659 Uele= -63.915267538476 7766 SCF= 8 NormRD= 0.000029547811 Uele= -63.915180484743 7767 SCF= 9 NormRD= 0.000011780252 Uele= -63.915172340566 7768 SCF= 10 NormRD= 0.000009597320 Uele= -63.915166336328 7769 SCF= 11 NormRD= 0.000001991363 Uele= -63.915169453596 7770 SCF= 12 NormRD= 0.000000629343 Uele= -63.915172066186 7771 SCF= 13 NormRD= 0.000000187643 Uele= -63.915171742057 7772 SCF= 14 NormRD= 0.000000052610 Uele= -63.915171534717 7773 SCF= 15 NormRD= 0.000000015257 Uele= -63.915171547950 7774 SCF= 16 NormRD= 0.000000004093 Uele= -63.915171557740 7775 SCF= 17 NormRD= 0.000000001129 Uele= -63.915171557657 7776 7777******************************************************* 7778 Total energy (Hartree) at MD =104 7779******************************************************* 7780 7781 Uele. -63.915171557657 7782 7783 Ukin. 164.876409580246 7784 UH0. -1131.310792452663 7785 UH1. 0.938023718199 7786 Una. -178.674091598501 7787 Unl. 26.564434804689 7788 Uxc0. -32.425363139127 7789 Uxc1. -32.425363139127 7790 Ucore. 951.124040810585 7791 Uhub. 0.000000000000 7792 Ucs. 0.000000000000 7793 Uzs. 0.000000000000 7794 Uzo. 0.000000000000 7795 Uef. 0.000000000000 7796 UvdW 0.000000000000 7797 Utot. -231.332701415699 7798 7799 Note: 7800 7801 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7802 7803 Uene: band energy 7804 Ukin: kinetic energy 7805 UH0: electric part of screened Coulomb energy 7806 UH1: difference electron-electron Coulomb energy 7807 Una: neutral atom potential energy 7808 Unl: non-local potential energy 7809 Uxc0: exchange-correlation energy for alpha spin 7810 Uxc1: exchange-correlation energy for beta spin 7811 Ucore: core-core Coulomb energy 7812 Uhub: LDA+U energy 7813 Ucs: constraint energy for spin orientation 7814 Uzs: Zeeman term for spin magnetic moment 7815 Uzo: Zeeman term for orbital magnetic moment 7816 Uef: electric energy by electric field 7817 UvdW: semi-empirical vdW energy 7818 7819 (see also PRB 72, 045121(2005) for the energy contributions) 7820 7821 7822 7823 Chemical potential (Hartree) -0.175781250000 7824 7825*********************************************************** 7826*********************************************************** 7827 SCF history at MD=105 7828*********************************************************** 7829*********************************************************** 7830 7831 SCF= 1 NormRD= 1.000000000000 Uele= -63.912283262753 7832 SCF= 2 NormRD= 0.015624968278 Uele= -63.914079161748 7833 SCF= 3 NormRD= 0.012322098509 Uele= -63.915130926401 7834 SCF= 4 NormRD= 0.004139865139 Uele= -63.916323089080 7835 SCF= 5 NormRD= 0.001578038080 Uele= -63.917152593087 7836 SCF= 6 NormRD= 0.000483090968 Uele= -63.917169633684 7837 SCF= 7 NormRD= 0.000153808128 Uele= -63.917455221573 7838 SCF= 8 NormRD= 0.000040003636 Uele= -63.917290594076 7839 SCF= 9 NormRD= 0.000025897280 Uele= -63.917297595456 7840 SCF= 10 NormRD= 0.000014902321 Uele= -63.917287727944 7841 SCF= 11 NormRD= 0.000001990035 Uele= -63.917289071375 7842 SCF= 12 NormRD= 0.000000950929 Uele= -63.917292867403 7843 SCF= 13 NormRD= 0.000000283570 Uele= -63.917292442878 7844 SCF= 14 NormRD= 0.000000063535 Uele= -63.917292069403 7845 SCF= 15 NormRD= 0.000000023978 Uele= -63.917292105174 7846 SCF= 16 NormRD= 0.000000006424 Uele= -63.917292115493 7847 SCF= 17 NormRD= 0.000000001338 Uele= -63.917292116314 7848 7849******************************************************* 7850 Total energy (Hartree) at MD =105 7851******************************************************* 7852 7853 Uele. -63.917292116314 7854 7855 Ukin. 164.876334208495 7856 UH0. -1131.402589866620 7857 UH1. 0.937961642073 7858 Una. -178.671063762973 7859 Unl. 26.563169539431 7860 Uxc0. -32.425142092402 7861 Uxc1. -32.425142092402 7862 Ucore. 951.213755865136 7863 Uhub. 0.000000000000 7864 Ucs. 0.000000000000 7865 Uzs. 0.000000000000 7866 Uzo. 0.000000000000 7867 Uef. 0.000000000000 7868 UvdW 0.000000000000 7869 Utot. -231.332716559260 7870 7871 Note: 7872 7873 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7874 7875 Uene: band energy 7876 Ukin: kinetic energy 7877 UH0: electric part of screened Coulomb energy 7878 UH1: difference electron-electron Coulomb energy 7879 Una: neutral atom potential energy 7880 Unl: non-local potential energy 7881 Uxc0: exchange-correlation energy for alpha spin 7882 Uxc1: exchange-correlation energy for beta spin 7883 Ucore: core-core Coulomb energy 7884 Uhub: LDA+U energy 7885 Ucs: constraint energy for spin orientation 7886 Uzs: Zeeman term for spin magnetic moment 7887 Uzo: Zeeman term for orbital magnetic moment 7888 Uef: electric energy by electric field 7889 UvdW: semi-empirical vdW energy 7890 7891 (see also PRB 72, 045121(2005) for the energy contributions) 7892 7893 7894 7895 Chemical potential (Hartree) -0.175781250000 7896 7897*********************************************************** 7898*********************************************************** 7899 SCF history at MD=106 7900*********************************************************** 7901*********************************************************** 7902 7903 SCF= 1 NormRD= 1.000000000000 Uele= -63.913739248329 7904 SCF= 2 NormRD= 0.014754346416 Uele= -63.914251137341 7905 SCF= 3 NormRD= 0.011603607145 Uele= -63.914576772456 7906 SCF= 4 NormRD= 0.004337915302 Uele= -63.916224218038 7907 SCF= 5 NormRD= 0.001435233487 Uele= -63.915328531065 7908 SCF= 6 NormRD= 0.000419701169 Uele= -63.915327683970 7909 SCF= 7 NormRD= 0.000178848702 Uele= -63.915473058504 7910 SCF= 8 NormRD= 0.000089084534 Uele= -63.915399697945 7911 SCF= 9 NormRD= 0.000033822868 Uele= -63.915414573453 7912 SCF= 10 NormRD= 0.000011300442 Uele= -63.915398616199 7913 SCF= 11 NormRD= 0.000002140730 Uele= -63.915396937810 7914 SCF= 12 NormRD= 0.000001108093 Uele= -63.915400868796 7915 SCF= 13 NormRD= 0.000000280686 Uele= -63.915400366281 7916 SCF= 14 NormRD= 0.000000073495 Uele= -63.915400085895 7917 SCF= 15 NormRD= 0.000000022027 Uele= -63.915400089293 7918 SCF= 16 NormRD= 0.000000008145 Uele= -63.915400092995 7919 SCF= 17 NormRD= 0.000000001413 Uele= -63.915400097467 7920 SCF= 18 NormRD= 0.000000000539 Uele= -63.915400095850 7921 SCF= 19 NormRD= 0.000000000167 Uele= -63.915400096227 7922 7923******************************************************* 7924 Total energy (Hartree) at MD =106 7925******************************************************* 7926 7927 Uele. -63.915400096227 7928 7929 Ukin. 164.874040828025 7930 UH0. -1131.327456461856 7931 UH1. 0.938045768407 7932 Una. -178.669595216953 7933 Unl. 26.563683599431 7934 Uxc0. -32.424914300804 7935 Uxc1. -32.424914300804 7936 Ucore. 951.138378677002 7937 Uhub. 0.000000000000 7938 Ucs. 0.000000000000 7939 Uzs. 0.000000000000 7940 Uzo. 0.000000000000 7941 Uef. 0.000000000000 7942 UvdW 0.000000000000 7943 Utot. -231.332731407552 7944 7945 Note: 7946 7947 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 7948 7949 Uene: band energy 7950 Ukin: kinetic energy 7951 UH0: electric part of screened Coulomb energy 7952 UH1: difference electron-electron Coulomb energy 7953 Una: neutral atom potential energy 7954 Unl: non-local potential energy 7955 Uxc0: exchange-correlation energy for alpha spin 7956 Uxc1: exchange-correlation energy for beta spin 7957 Ucore: core-core Coulomb energy 7958 Uhub: LDA+U energy 7959 Ucs: constraint energy for spin orientation 7960 Uzs: Zeeman term for spin magnetic moment 7961 Uzo: Zeeman term for orbital magnetic moment 7962 Uef: electric energy by electric field 7963 UvdW: semi-empirical vdW energy 7964 7965 (see also PRB 72, 045121(2005) for the energy contributions) 7966 7967 7968 7969 Chemical potential (Hartree) -0.175781250000 7970 7971*********************************************************** 7972*********************************************************** 7973 SCF history at MD=107 7974*********************************************************** 7975*********************************************************** 7976 7977 SCF= 1 NormRD= 1.000000000000 Uele= -63.912649058899 7978 SCF= 2 NormRD= 0.010518928357 Uele= -63.913317557039 7979 SCF= 3 NormRD= 0.008275426533 Uele= -63.913694566977 7980 SCF= 4 NormRD= 0.003109760594 Uele= -63.914609943109 7981 SCF= 5 NormRD= 0.001112767381 Uele= -63.914397058923 7982 SCF= 6 NormRD= 0.000308961598 Uele= -63.914456500176 7983 SCF= 7 NormRD= 0.000147718504 Uele= -63.914678469317 7984 SCF= 8 NormRD= 0.000054353250 Uele= -63.914566176294 7985 SCF= 9 NormRD= 0.000020179553 Uele= -63.914546536628 7986 SCF= 10 NormRD= 0.000007243598 Uele= -63.914546350931 7987 SCF= 11 NormRD= 0.000001650273 Uele= -63.914549644242 7988 SCF= 12 NormRD= 0.000000624176 Uele= -63.914550755452 7989 SCF= 13 NormRD= 0.000000164789 Uele= -63.914550889490 7990 SCF= 14 NormRD= 0.000000051859 Uele= -63.914550772127 7991 SCF= 15 NormRD= 0.000000014020 Uele= -63.914550726580 7992 SCF= 16 NormRD= 0.000000005526 Uele= -63.914550734502 7993 SCF= 17 NormRD= 0.000000000943 Uele= -63.914550738698 7994 SCF= 18 NormRD= 0.000000000344 Uele= -63.914550737099 7995 SCF= 19 NormRD= 0.000000000105 Uele= -63.914550737175 7996 7997******************************************************* 7998 Total energy (Hartree) at MD =107 7999******************************************************* 8000 8001 Uele. -63.914550737175 8002 8003 Ukin. 164.870472918797 8004 UH0. -1131.266460857746 8005 UH1. 0.938077546577 8006 Una. -178.665719512602 8007 Unl. 26.563965445444 8008 Uxc0. -32.424479655582 8009 Uxc1. -32.424479655582 8010 Ucore. 951.075875229179 8011 Uhub. 0.000000000000 8012 Ucs. 0.000000000000 8013 Uzs. 0.000000000000 8014 Uzo. 0.000000000000 8015 Uef. 0.000000000000 8016 UvdW 0.000000000000 8017 Utot. -231.332748541517 8018 8019 Note: 8020 8021 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8022 8023 Uene: band energy 8024 Ukin: kinetic energy 8025 UH0: electric part of screened Coulomb energy 8026 UH1: difference electron-electron Coulomb energy 8027 Una: neutral atom potential energy 8028 Unl: non-local potential energy 8029 Uxc0: exchange-correlation energy for alpha spin 8030 Uxc1: exchange-correlation energy for beta spin 8031 Ucore: core-core Coulomb energy 8032 Uhub: LDA+U energy 8033 Ucs: constraint energy for spin orientation 8034 Uzs: Zeeman term for spin magnetic moment 8035 Uzo: Zeeman term for orbital magnetic moment 8036 Uef: electric energy by electric field 8037 UvdW: semi-empirical vdW energy 8038 8039 (see also PRB 72, 045121(2005) for the energy contributions) 8040 8041 8042 8043 Chemical potential (Hartree) -0.175781250000 8044 8045*********************************************************** 8046*********************************************************** 8047 SCF history at MD=108 8048*********************************************************** 8049*********************************************************** 8050 8051 SCF= 1 NormRD= 1.000000000000 Uele= -63.914488968604 8052 SCF= 2 NormRD= 0.011739544394 Uele= -63.914616341574 8053 SCF= 3 NormRD= 0.009273166181 Uele= -63.914781528056 8054 SCF= 4 NormRD= 0.003225594247 Uele= -63.917438662241 8055 SCF= 5 NormRD= 0.000945085559 Uele= -63.915948523878 8056 SCF= 6 NormRD= 0.000471735196 Uele= -63.915984932105 8057 SCF= 7 NormRD= 0.000133093595 Uele= -63.915945500389 8058 SCF= 8 NormRD= 0.000033518691 Uele= -63.915975036938 8059 SCF= 9 NormRD= 0.000036090084 Uele= -63.915978522551 8060 SCF= 10 NormRD= 0.000007190924 Uele= -63.915984832702 8061 SCF= 11 NormRD= 0.000002066827 Uele= -63.915976085385 8062 SCF= 12 NormRD= 0.000000682300 Uele= -63.915977953735 8063 SCF= 13 NormRD= 0.000000160224 Uele= -63.915978262215 8064 SCF= 14 NormRD= 0.000000068020 Uele= -63.915978222723 8065 SCF= 15 NormRD= 0.000000014367 Uele= -63.915978182470 8066 SCF= 16 NormRD= 0.000000004248 Uele= -63.915978169874 8067 SCF= 17 NormRD= 0.000000001180 Uele= -63.915978174468 8068 SCF= 18 NormRD= 0.000000000394 Uele= -63.915978174584 8069 8070******************************************************* 8071 Total energy (Hartree) at MD =108 8072******************************************************* 8073 8074 Uele. -63.915978174584 8075 8076 Ukin. 164.865553561683 8077 UH0. -1131.235766161095 8078 UH1. 0.938098908511 8079 Una. -178.659548943166 8080 Unl. 26.564080062987 8081 Uxc0. -32.423805545045 8082 Uxc1. -32.423805545045 8083 Ucore. 951.042428924955 8084 Uhub. 0.000000000000 8085 Ucs. 0.000000000000 8086 Uzs. 0.000000000000 8087 Uzo. 0.000000000000 8088 Uef. 0.000000000000 8089 UvdW 0.000000000000 8090 Utot. -231.332764736213 8091 8092 Note: 8093 8094 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8095 8096 Uene: band energy 8097 Ukin: kinetic energy 8098 UH0: electric part of screened Coulomb energy 8099 UH1: difference electron-electron Coulomb energy 8100 Una: neutral atom potential energy 8101 Unl: non-local potential energy 8102 Uxc0: exchange-correlation energy for alpha spin 8103 Uxc1: exchange-correlation energy for beta spin 8104 Ucore: core-core Coulomb energy 8105 Uhub: LDA+U energy 8106 Ucs: constraint energy for spin orientation 8107 Uzs: Zeeman term for spin magnetic moment 8108 Uzo: Zeeman term for orbital magnetic moment 8109 Uef: electric energy by electric field 8110 UvdW: semi-empirical vdW energy 8111 8112 (see also PRB 72, 045121(2005) for the energy contributions) 8113 8114 8115 8116 Chemical potential (Hartree) -0.175781250000 8117 8118*********************************************************** 8119*********************************************************** 8120 SCF history at MD=109 8121*********************************************************** 8122*********************************************************** 8123 8124 SCF= 1 NormRD= 1.000000000000 Uele= -63.918933634574 8125 SCF= 2 NormRD= 0.009746428018 Uele= -63.918892322016 8126 SCF= 3 NormRD= 0.007684232791 Uele= -63.918789970766 8127 SCF= 4 NormRD= 0.004307794345 Uele= -63.918004744295 8128 SCF= 5 NormRD= 0.000932965117 Uele= -63.918345584273 8129 SCF= 6 NormRD= 0.000297724327 Uele= -63.917945910560 8130 SCF= 7 NormRD= 0.000125335176 Uele= -63.918159117585 8131 SCF= 8 NormRD= 0.000046881880 Uele= -63.918073873346 8132 SCF= 9 NormRD= 0.000017560265 Uele= -63.918064796025 8133 SCF= 10 NormRD= 0.000006599232 Uele= -63.918068719181 8134 SCF= 11 NormRD= 0.000001282717 Uele= -63.918073202044 8135 SCF= 12 NormRD= 0.000000598947 Uele= -63.918071160193 8136 SCF= 13 NormRD= 0.000000135816 Uele= -63.918071046044 8137 SCF= 14 NormRD= 0.000000045469 Uele= -63.918071304988 8138 SCF= 15 NormRD= 0.000000012959 Uele= -63.918071290726 8139 SCF= 16 NormRD= 0.000000004748 Uele= -63.918071281537 8140 SCF= 17 NormRD= 0.000000000729 Uele= -63.918071280313 8141 SCF= 18 NormRD= 0.000000000343 Uele= -63.918071281121 8142 8143******************************************************* 8144 Total energy (Hartree) at MD =109 8145******************************************************* 8146 8147 Uele. -63.918071281121 8148 8149 Ukin. 164.863554903158 8150 UH0. -1131.199137848029 8151 UH1. 0.938179391399 8152 Una. -178.658514512418 8153 Unl. 26.564576447049 8154 Uxc0. -32.423545208898 8155 Uxc1. -32.423545208898 8156 Ucore. 951.005645249058 8157 Uhub. 0.000000000000 8158 Ucs. 0.000000000000 8159 Uzs. 0.000000000000 8160 Uzo. 0.000000000000 8161 Uef. 0.000000000000 8162 UvdW 0.000000000000 8163 Utot. -231.332786787579 8164 8165 Note: 8166 8167 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8168 8169 Uene: band energy 8170 Ukin: kinetic energy 8171 UH0: electric part of screened Coulomb energy 8172 UH1: difference electron-electron Coulomb energy 8173 Una: neutral atom potential energy 8174 Unl: non-local potential energy 8175 Uxc0: exchange-correlation energy for alpha spin 8176 Uxc1: exchange-correlation energy for beta spin 8177 Ucore: core-core Coulomb energy 8178 Uhub: LDA+U energy 8179 Ucs: constraint energy for spin orientation 8180 Uzs: Zeeman term for spin magnetic moment 8181 Uzo: Zeeman term for orbital magnetic moment 8182 Uef: electric energy by electric field 8183 UvdW: semi-empirical vdW energy 8184 8185 (see also PRB 72, 045121(2005) for the energy contributions) 8186 8187 8188 8189 Chemical potential (Hartree) -0.175781250000 8190 8191*********************************************************** 8192*********************************************************** 8193 SCF history at MD=110 8194*********************************************************** 8195*********************************************************** 8196 8197 SCF= 1 NormRD= 1.000000000000 Uele= -63.926266859579 8198 SCF= 2 NormRD= 0.020128421428 Uele= -63.925258793629 8199 SCF= 3 NormRD= 0.015808002026 Uele= -63.924562114380 8200 SCF= 4 NormRD= 0.005006918411 Uele= -63.921550579011 8201 SCF= 5 NormRD= 0.002027138741 Uele= -63.922464338963 8202 SCF= 6 NormRD= 0.000598708719 Uele= -63.922019103949 8203 SCF= 7 NormRD= 0.000231661496 Uele= -63.921917921436 8204 SCF= 8 NormRD= 0.000090850001 Uele= -63.921947541784 8205 SCF= 9 NormRD= 0.000038757570 Uele= -63.921984294575 8206 SCF= 10 NormRD= 0.000011066319 Uele= -63.921972336687 8207 SCF= 11 NormRD= 0.000002365066 Uele= -63.921975503900 8208 SCF= 12 NormRD= 0.000001214296 Uele= -63.921973699172 8209 SCF= 13 NormRD= 0.000000300262 Uele= -63.921973563027 8210 SCF= 14 NormRD= 0.000000069723 Uele= -63.921973525472 8211 SCF= 15 NormRD= 0.000000021458 Uele= -63.921973667536 8212 SCF= 16 NormRD= 0.000000008024 Uele= -63.921973655512 8213 SCF= 17 NormRD= 0.000000001555 Uele= -63.921973642869 8214 SCF= 18 NormRD= 0.000000000542 Uele= -63.921973643627 8215 8216******************************************************* 8217 Total energy (Hartree) at MD =110 8218******************************************************* 8219 8220 Uele. -63.921973643627 8221 8222 Ukin. 164.862833541473 8223 UH0. -1131.197866978535 8224 UH1. 0.938332856737 8225 Una. -178.660432625904 8226 Unl. 26.565335057833 8227 Uxc0. -32.423379856181 8228 Uxc1. -32.423379856181 8229 Ucore. 951.005731558860 8230 Uhub. 0.000000000000 8231 Ucs. 0.000000000000 8232 Uzs. 0.000000000000 8233 Uzo. 0.000000000000 8234 Uef. 0.000000000000 8235 UvdW 0.000000000000 8236 Utot. -231.332826301899 8237 8238 Note: 8239 8240 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8241 8242 Uene: band energy 8243 Ukin: kinetic energy 8244 UH0: electric part of screened Coulomb energy 8245 UH1: difference electron-electron Coulomb energy 8246 Una: neutral atom potential energy 8247 Unl: non-local potential energy 8248 Uxc0: exchange-correlation energy for alpha spin 8249 Uxc1: exchange-correlation energy for beta spin 8250 Ucore: core-core Coulomb energy 8251 Uhub: LDA+U energy 8252 Ucs: constraint energy for spin orientation 8253 Uzs: Zeeman term for spin magnetic moment 8254 Uzo: Zeeman term for orbital magnetic moment 8255 Uef: electric energy by electric field 8256 UvdW: semi-empirical vdW energy 8257 8258 (see also PRB 72, 045121(2005) for the energy contributions) 8259 8260 8261 8262 Chemical potential (Hartree) -0.175781250000 8263 8264*********************************************************** 8265*********************************************************** 8266 SCF history at MD=111 8267*********************************************************** 8268*********************************************************** 8269 8270 SCF= 1 NormRD= 1.000000000000 Uele= -63.921954869610 8271 SCF= 2 NormRD= 0.014103124751 Uele= -63.921680229208 8272 SCF= 3 NormRD= 0.011126753697 Uele= -63.921546835281 8273 SCF= 4 NormRD= 0.003608350449 Uele= -63.921267306218 8274 SCF= 5 NormRD= 0.001398742095 Uele= -63.920447782917 8275 SCF= 6 NormRD= 0.000426570842 Uele= -63.920774962925 8276 SCF= 7 NormRD= 0.000171369136 Uele= -63.920507564982 8277 SCF= 8 NormRD= 0.000065839924 Uele= -63.920573265101 8278 SCF= 9 NormRD= 0.000028745994 Uele= -63.920593842143 8279 SCF= 10 NormRD= 0.000009261721 Uele= -63.920581056137 8280 SCF= 11 NormRD= 0.000001913815 Uele= -63.920578599681 8281 SCF= 12 NormRD= 0.000000828146 Uele= -63.920579647260 8282 SCF= 13 NormRD= 0.000000209433 Uele= -63.920579884625 8283 SCF= 14 NormRD= 0.000000065267 Uele= -63.920579750827 8284 SCF= 15 NormRD= 0.000000018279 Uele= -63.920579734155 8285 SCF= 16 NormRD= 0.000000006123 Uele= -63.920579730698 8286 SCF= 17 NormRD= 0.000000001364 Uele= -63.920579736540 8287 SCF= 18 NormRD= 0.000000000466 Uele= -63.920579736518 8288 8289******************************************************* 8290 Total energy (Hartree) at MD =111 8291******************************************************* 8292 8293 Uele. -63.920579736518 8294 8295 Ukin. 164.862438131536 8296 UH0. -1131.752851115073 8297 UH1. 0.938360788527 8298 Una. -178.659449289050 8299 Unl. 26.565251799205 8300 Uxc0. -32.423237258558 8301 Uxc1. -32.423237258558 8302 Ucore. 951.559872296614 8303 Uhub. 0.000000000000 8304 Ucs. 0.000000000000 8305 Uzs. 0.000000000000 8306 Uzo. 0.000000000000 8307 Uef. 0.000000000000 8308 UvdW 0.000000000000 8309 Utot. -231.332851905358 8310 8311 Note: 8312 8313 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8314 8315 Uene: band energy 8316 Ukin: kinetic energy 8317 UH0: electric part of screened Coulomb energy 8318 UH1: difference electron-electron Coulomb energy 8319 Una: neutral atom potential energy 8320 Unl: non-local potential energy 8321 Uxc0: exchange-correlation energy for alpha spin 8322 Uxc1: exchange-correlation energy for beta spin 8323 Ucore: core-core Coulomb energy 8324 Uhub: LDA+U energy 8325 Ucs: constraint energy for spin orientation 8326 Uzs: Zeeman term for spin magnetic moment 8327 Uzo: Zeeman term for orbital magnetic moment 8328 Uef: electric energy by electric field 8329 UvdW: semi-empirical vdW energy 8330 8331 (see also PRB 72, 045121(2005) for the energy contributions) 8332 8333 8334 8335 Chemical potential (Hartree) -0.175781250000 8336 8337*********************************************************** 8338*********************************************************** 8339 SCF history at MD=112 8340*********************************************************** 8341*********************************************************** 8342 8343 SCF= 1 NormRD= 1.000000000000 Uele= -63.913890539355 8344 SCF= 2 NormRD= 0.016773336852 Uele= -63.914196857035 8345 SCF= 3 NormRD= 0.013162178321 Uele= -63.914232199023 8346 SCF= 4 NormRD= 0.007543966163 Uele= -63.914231524147 8347 SCF= 5 NormRD= 0.001883121217 Uele= -63.914688528499 8348 SCF= 6 NormRD= 0.000427857420 Uele= -63.914137909088 8349 SCF= 7 NormRD= 0.000320892107 Uele= -63.914628414721 8350 SCF= 8 NormRD= 0.000104885544 Uele= -63.914474461301 8351 SCF= 9 NormRD= 0.000027596577 Uele= -63.914438981386 8352 SCF= 10 NormRD= 0.000009711802 Uele= -63.914423628947 8353 SCF= 11 NormRD= 0.000002396199 Uele= -63.914437688359 8354 SCF= 12 NormRD= 0.000000947417 Uele= -63.914436729349 8355 SCF= 13 NormRD= 0.000000269038 Uele= -63.914436010650 8356 SCF= 14 NormRD= 0.000000071735 Uele= -63.914436130878 8357 SCF= 15 NormRD= 0.000000026821 Uele= -63.914436171709 8358 SCF= 16 NormRD= 0.000000006973 Uele= -63.914436174604 8359 SCF= 17 NormRD= 0.000000001678 Uele= -63.914436170601 8360 SCF= 18 NormRD= 0.000000000507 Uele= -63.914436169717 8361 8362******************************************************* 8363 Total energy (Hartree) at MD =112 8364******************************************************* 8365 8366 Uele. -63.914436169717 8367 8368 Ukin. 164.863559692147 8369 UH0. -1132.339835532400 8370 UH1. 0.938356214445 8371 Una. -178.659001438389 8372 Unl. 26.564823494342 8373 Uxc0. -32.423300485448 8374 Uxc1. -32.423300485448 8375 Ucore. 952.145809328267 8376 Uhub. 0.000000000000 8377 Ucs. 0.000000000000 8378 Uzs. 0.000000000000 8379 Uzo. 0.000000000000 8380 Uef. 0.000000000000 8381 UvdW 0.000000000000 8382 Utot. -231.332889212483 8383 8384 Note: 8385 8386 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8387 8388 Uene: band energy 8389 Ukin: kinetic energy 8390 UH0: electric part of screened Coulomb energy 8391 UH1: difference electron-electron Coulomb energy 8392 Una: neutral atom potential energy 8393 Unl: non-local potential energy 8394 Uxc0: exchange-correlation energy for alpha spin 8395 Uxc1: exchange-correlation energy for beta spin 8396 Ucore: core-core Coulomb energy 8397 Uhub: LDA+U energy 8398 Ucs: constraint energy for spin orientation 8399 Uzs: Zeeman term for spin magnetic moment 8400 Uzo: Zeeman term for orbital magnetic moment 8401 Uef: electric energy by electric field 8402 UvdW: semi-empirical vdW energy 8403 8404 (see also PRB 72, 045121(2005) for the energy contributions) 8405 8406 8407 8408 Chemical potential (Hartree) -0.175781250000 8409 8410*********************************************************** 8411*********************************************************** 8412 SCF history at MD=113 8413*********************************************************** 8414*********************************************************** 8415 8416 SCF= 1 NormRD= 1.000000000000 Uele= -63.902229841914 8417 SCF= 2 NormRD= 0.015548324894 Uele= -63.903543525263 8418 SCF= 3 NormRD= 0.012196737750 Uele= -63.904400005816 8419 SCF= 4 NormRD= 0.003566489721 Uele= -63.907262173791 8420 SCF= 5 NormRD= 0.001491716419 Uele= -63.906725411171 8421 SCF= 6 NormRD= 0.000534694957 Uele= -63.907173567114 8422 SCF= 7 NormRD= 0.000180470367 Uele= -63.907033636080 8423 SCF= 8 NormRD= 0.000075862000 Uele= -63.907068438258 8424 SCF= 9 NormRD= 0.000034747556 Uele= -63.907078570369 8425 SCF= 10 NormRD= 0.000010912246 Uele= -63.907066124857 8426 SCF= 11 NormRD= 0.000002029285 Uele= -63.907060593539 8427 SCF= 12 NormRD= 0.000000880103 Uele= -63.907065261814 8428 SCF= 13 NormRD= 0.000000284370 Uele= -63.907064514649 8429 SCF= 14 NormRD= 0.000000083543 Uele= -63.907064371922 8430 SCF= 15 NormRD= 0.000000022114 Uele= -63.907064345248 8431 SCF= 16 NormRD= 0.000000009753 Uele= -63.907064350338 8432 SCF= 17 NormRD= 0.000000001139 Uele= -63.907064354034 8433 SCF= 18 NormRD= 0.000000000562 Uele= -63.907064354199 8434 8435******************************************************* 8436 Total energy (Hartree) at MD =113 8437******************************************************* 8438 8439 Uele. -63.907064354199 8440 8441 Ukin. 164.857826548842 8442 UH0. -1132.359625246575 8443 UH1. 0.938315258799 8444 Una. -178.649705795282 8445 Unl. 26.565155873361 8446 Uxc0. -32.422543050810 8447 Uxc1. -32.422543050810 8448 Ucore. 952.160204392370 8449 Uhub. 0.000000000000 8450 Ucs. 0.000000000000 8451 Uzs. 0.000000000000 8452 Uzo. 0.000000000000 8453 Uef. 0.000000000000 8454 UvdW 0.000000000000 8455 Utot. -231.332915070105 8456 8457 Note: 8458 8459 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8460 8461 Uene: band energy 8462 Ukin: kinetic energy 8463 UH0: electric part of screened Coulomb energy 8464 UH1: difference electron-electron Coulomb energy 8465 Una: neutral atom potential energy 8466 Unl: non-local potential energy 8467 Uxc0: exchange-correlation energy for alpha spin 8468 Uxc1: exchange-correlation energy for beta spin 8469 Ucore: core-core Coulomb energy 8470 Uhub: LDA+U energy 8471 Ucs: constraint energy for spin orientation 8472 Uzs: Zeeman term for spin magnetic moment 8473 Uzo: Zeeman term for orbital magnetic moment 8474 Uef: electric energy by electric field 8475 UvdW: semi-empirical vdW energy 8476 8477 (see also PRB 72, 045121(2005) for the energy contributions) 8478 8479 8480 8481 Chemical potential (Hartree) -0.175781250000 8482 8483*********************************************************** 8484*********************************************************** 8485 SCF history at MD=114 8486*********************************************************** 8487*********************************************************** 8488 8489 SCF= 1 NormRD= 1.000000000000 Uele= -63.907237967918 8490 SCF= 2 NormRD= 0.013866570806 Uele= -63.905187476459 8491 SCF= 3 NormRD= 0.010891100439 Uele= -63.903881308942 8492 SCF= 4 NormRD= 0.004121039100 Uele= -63.900793689131 8493 SCF= 5 NormRD= 0.001783829606 Uele= -63.901488920308 8494 SCF= 6 NormRD= 0.000327762114 Uele= -63.900667959176 8495 SCF= 7 NormRD= 0.000221308705 Uele= -63.900716817392 8496 SCF= 8 NormRD= 0.000094355210 Uele= -63.900720472338 8497 SCF= 9 NormRD= 0.000025490044 Uele= -63.900713973713 8498 SCF= 10 NormRD= 0.000007903382 Uele= -63.900732962254 8499 SCF= 11 NormRD= 0.000002541436 Uele= -63.900738071532 8500 SCF= 12 NormRD= 0.000000789785 Uele= -63.900731347927 8501 SCF= 13 NormRD= 0.000000229766 Uele= -63.900732033872 8502 SCF= 14 NormRD= 0.000000074334 Uele= -63.900732373143 8503 SCF= 15 NormRD= 0.000000018535 Uele= -63.900732348543 8504 SCF= 16 NormRD= 0.000000007656 Uele= -63.900732318207 8505 SCF= 17 NormRD= 0.000000001314 Uele= -63.900732322856 8506 SCF= 18 NormRD= 0.000000000585 Uele= -63.900732324182 8507 SCF= 19 NormRD= 0.000000000140 Uele= -63.900732323916 8508 8509******************************************************* 8510 Total energy (Hartree) at MD =114 8511******************************************************* 8512 8513 Uele. -63.900732323916 8514 8515 Ukin. 164.855684743647 8516 UH0. -1132.369207179324 8517 UH1. 0.938337203109 8518 Una. -178.646613087869 8519 Unl. 26.565638075135 8520 Uxc0. -32.422240415499 8521 Uxc1. -32.422240415499 8522 Ucore. 952.167695611186 8523 Uhub. 0.000000000000 8524 Ucs. 0.000000000000 8525 Uzs. 0.000000000000 8526 Uzo. 0.000000000000 8527 Uef. 0.000000000000 8528 UvdW 0.000000000000 8529 Utot. -231.332945465113 8530 8531 Note: 8532 8533 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8534 8535 Uene: band energy 8536 Ukin: kinetic energy 8537 UH0: electric part of screened Coulomb energy 8538 UH1: difference electron-electron Coulomb energy 8539 Una: neutral atom potential energy 8540 Unl: non-local potential energy 8541 Uxc0: exchange-correlation energy for alpha spin 8542 Uxc1: exchange-correlation energy for beta spin 8543 Ucore: core-core Coulomb energy 8544 Uhub: LDA+U energy 8545 Ucs: constraint energy for spin orientation 8546 Uzs: Zeeman term for spin magnetic moment 8547 Uzo: Zeeman term for orbital magnetic moment 8548 Uef: electric energy by electric field 8549 UvdW: semi-empirical vdW energy 8550 8551 (see also PRB 72, 045121(2005) for the energy contributions) 8552 8553 8554 8555 Chemical potential (Hartree) -0.175781250000 8556 8557*********************************************************** 8558*********************************************************** 8559 SCF history at MD=115 8560*********************************************************** 8561*********************************************************** 8562 8563 SCF= 1 NormRD= 1.000000000000 Uele= -63.895271901939 8564 SCF= 2 NormRD= 0.028338088834 Uele= -63.897487377027 8565 SCF= 3 NormRD= 0.022244336117 Uele= -63.898956912141 8566 SCF= 4 NormRD= 0.006160387944 Uele= -63.902037342110 8567 SCF= 5 NormRD= 0.002763580778 Uele= -63.901695335794 8568 SCF= 6 NormRD= 0.000908485629 Uele= -63.903056498940 8569 SCF= 7 NormRD= 0.000380722312 Uele= -63.903131319124 8570 SCF= 8 NormRD= 0.000167658668 Uele= -63.903035841458 8571 SCF= 9 NormRD= 0.000045580487 Uele= -63.903013032953 8572 SCF= 10 NormRD= 0.000017797359 Uele= -63.903006047220 8573 SCF= 11 NormRD= 0.000002353419 Uele= -63.903005576062 8574 SCF= 12 NormRD= 0.000001033171 Uele= -63.903011605193 8575 SCF= 13 NormRD= 0.000000277485 Uele= -63.903010643313 8576 SCF= 14 NormRD= 0.000000092666 Uele= -63.903010167550 8577 SCF= 15 NormRD= 0.000000024848 Uele= -63.903010249199 8578 SCF= 16 NormRD= 0.000000006462 Uele= -63.903010261129 8579 SCF= 17 NormRD= 0.000000002367 Uele= -63.903010262395 8580 SCF= 18 NormRD= 0.000000000491 Uele= -63.903010261848 8581 8582******************************************************* 8583 Total energy (Hartree) at MD =115 8584******************************************************* 8585 8586 Uele. -63.903010261848 8587 8588 Ukin. 164.859551429045 8589 UH0. -1132.756793138399 8590 UH1. 0.938313213008 8591 Una. -178.651595593825 8592 Unl. 26.565183645037 8593 Uxc0. -32.422640538965 8594 Uxc1. -32.422640538965 8595 Ucore. 952.557649627610 8596 Uhub. 0.000000000000 8597 Ucs. 0.000000000000 8598 Uzs. 0.000000000000 8599 Uzo. 0.000000000000 8600 Uef. 0.000000000000 8601 UvdW 0.000000000000 8602 Utot. -231.332971895454 8603 8604 Note: 8605 8606 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8607 8608 Uene: band energy 8609 Ukin: kinetic energy 8610 UH0: electric part of screened Coulomb energy 8611 UH1: difference electron-electron Coulomb energy 8612 Una: neutral atom potential energy 8613 Unl: non-local potential energy 8614 Uxc0: exchange-correlation energy for alpha spin 8615 Uxc1: exchange-correlation energy for beta spin 8616 Ucore: core-core Coulomb energy 8617 Uhub: LDA+U energy 8618 Ucs: constraint energy for spin orientation 8619 Uzs: Zeeman term for spin magnetic moment 8620 Uzo: Zeeman term for orbital magnetic moment 8621 Uef: electric energy by electric field 8622 UvdW: semi-empirical vdW energy 8623 8624 (see also PRB 72, 045121(2005) for the energy contributions) 8625 8626 8627 8628 Chemical potential (Hartree) -0.175781250000 8629 8630*********************************************************** 8631*********************************************************** 8632 SCF history at MD=116 8633*********************************************************** 8634*********************************************************** 8635 8636 SCF= 1 NormRD= 1.000000000000 Uele= -63.919578752474 8637 SCF= 2 NormRD= 0.031688816298 Uele= -63.915581498378 8638 SCF= 3 NormRD= 0.024981542727 Uele= -63.913052508798 8639 SCF= 4 NormRD= 0.008790025460 Uele= -63.907532220998 8640 SCF= 5 NormRD= 0.004087274599 Uele= -63.908400839756 8641 SCF= 6 NormRD= 0.000638605571 Uele= -63.906199469932 8642 SCF= 7 NormRD= 0.000499266613 Uele= -63.906167877754 8643 SCF= 8 NormRD= 0.000152147373 Uele= -63.906204890744 8644 SCF= 9 NormRD= 0.000034783783 Uele= -63.906240497419 8645 SCF= 10 NormRD= 0.000017431395 Uele= -63.906276575743 8646 SCF= 11 NormRD= 0.000004176921 Uele= -63.906259648921 8647 SCF= 12 NormRD= 0.000001578584 Uele= -63.906254210236 8648 SCF= 13 NormRD= 0.000000490718 Uele= -63.906254915053 8649 SCF= 14 NormRD= 0.000000127520 Uele= -63.906255831220 8650 SCF= 15 NormRD= 0.000000039765 Uele= -63.906255636521 8651 SCF= 16 NormRD= 0.000000016195 Uele= -63.906255604523 8652 SCF= 17 NormRD= 0.000000002584 Uele= -63.906255614961 8653 SCF= 18 NormRD= 0.000000001342 Uele= -63.906255617561 8654 SCF= 19 NormRD= 0.000000000264 Uele= -63.906255616503 8655 SCF= 20 NormRD= 0.000000000075 Uele= -63.906255616435 8656 8657******************************************************* 8658 Total energy (Hartree) at MD =116 8659******************************************************* 8660 8661 Uele. -63.906255616435 8662 8663 Ukin. 164.872525768511 8664 UH0. -1132.772509053313 8665 UH1. 0.938316204465 8666 Una. -178.670100478022 8667 Unl. 26.564546551858 8668 Uxc0. -32.424308944972 8669 Uxc1. -32.424308944972 8670 Ucore. 952.582835611064 8671 Uhub. 0.000000000000 8672 Ucs. 0.000000000000 8673 Uzs. 0.000000000000 8674 Uzo. 0.000000000000 8675 Uef. 0.000000000000 8676 UvdW 0.000000000000 8677 Utot. -231.333003285381 8678 8679 Note: 8680 8681 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8682 8683 Uene: band energy 8684 Ukin: kinetic energy 8685 UH0: electric part of screened Coulomb energy 8686 UH1: difference electron-electron Coulomb energy 8687 Una: neutral atom potential energy 8688 Unl: non-local potential energy 8689 Uxc0: exchange-correlation energy for alpha spin 8690 Uxc1: exchange-correlation energy for beta spin 8691 Ucore: core-core Coulomb energy 8692 Uhub: LDA+U energy 8693 Ucs: constraint energy for spin orientation 8694 Uzs: Zeeman term for spin magnetic moment 8695 Uzo: Zeeman term for orbital magnetic moment 8696 Uef: electric energy by electric field 8697 UvdW: semi-empirical vdW energy 8698 8699 (see also PRB 72, 045121(2005) for the energy contributions) 8700 8701 8702 8703 Chemical potential (Hartree) -0.175781250000 8704 8705*********************************************************** 8706*********************************************************** 8707 SCF history at MD=117 8708*********************************************************** 8709*********************************************************** 8710 8711 SCF= 1 NormRD= 1.000000000000 Uele= -63.903101273714 8712 SCF= 2 NormRD= 0.019685188819 Uele= -63.904853998602 8713 SCF= 3 NormRD= 0.015363273372 Uele= -63.906088524944 8714 SCF= 4 NormRD= 0.005456636481 Uele= -63.910416345335 8715 SCF= 5 NormRD= 0.002604391059 Uele= -63.908558844779 8716 SCF= 6 NormRD= 0.000676734940 Uele= -63.909551810789 8717 SCF= 7 NormRD= 0.000322952612 Uele= -63.909845222421 8718 SCF= 8 NormRD= 0.000138703779 Uele= -63.909714965897 8719 SCF= 9 NormRD= 0.000038756818 Uele= -63.909696631066 8720 SCF= 10 NormRD= 0.000014985004 Uele= -63.909690282246 8721 SCF= 11 NormRD= 0.000002929120 Uele= -63.909684309326 8722 SCF= 12 NormRD= 0.000001776975 Uele= -63.909690724779 8723 SCF= 13 NormRD= 0.000000347673 Uele= -63.909690029417 8724 SCF= 14 NormRD= 0.000000109681 Uele= -63.909689395768 8725 SCF= 15 NormRD= 0.000000035822 Uele= -63.909689437599 8726 SCF= 16 NormRD= 0.000000011131 Uele= -63.909689483625 8727 SCF= 17 NormRD= 0.000000002069 Uele= -63.909689479198 8728 SCF= 18 NormRD= 0.000000000661 Uele= -63.909689477955 8729 SCF= 19 NormRD= 0.000000000253 Uele= -63.909689478280 8730 8731******************************************************* 8732 Total energy (Hartree) at MD =117 8733******************************************************* 8734 8735 Uele. -63.909689478280 8736 8737 Ukin. 164.871677671215 8738 UH0. -1133.343065336228 8739 UH1. 0.938183792077 8740 Una. -178.667833025761 8741 Unl. 26.563908291285 8742 Uxc0. -32.424084614828 8743 Uxc1. -32.424084614828 8744 Ucore. 953.152261566525 8745 Uhub. 0.000000000000 8746 Ucs. 0.000000000000 8747 Uzs. 0.000000000000 8748 Uzo. 0.000000000000 8749 Uef. 0.000000000000 8750 UvdW 0.000000000000 8751 Utot. -231.333036270544 8752 8753 Note: 8754 8755 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8756 8757 Uene: band energy 8758 Ukin: kinetic energy 8759 UH0: electric part of screened Coulomb energy 8760 UH1: difference electron-electron Coulomb energy 8761 Una: neutral atom potential energy 8762 Unl: non-local potential energy 8763 Uxc0: exchange-correlation energy for alpha spin 8764 Uxc1: exchange-correlation energy for beta spin 8765 Ucore: core-core Coulomb energy 8766 Uhub: LDA+U energy 8767 Ucs: constraint energy for spin orientation 8768 Uzs: Zeeman term for spin magnetic moment 8769 Uzo: Zeeman term for orbital magnetic moment 8770 Uef: electric energy by electric field 8771 UvdW: semi-empirical vdW energy 8772 8773 (see also PRB 72, 045121(2005) for the energy contributions) 8774 8775 8776 8777 Chemical potential (Hartree) -0.175781250000 8778 8779*********************************************************** 8780*********************************************************** 8781 SCF history at MD=118 8782*********************************************************** 8783*********************************************************** 8784 8785 SCF= 1 NormRD= 1.000000000000 Uele= -63.902367999809 8786 SCF= 2 NormRD= 0.023799851977 Uele= -63.904006620851 8787 SCF= 3 NormRD= 0.018658317935 Uele= -63.905053470115 8788 SCF= 4 NormRD= 0.005416044744 Uele= -63.908322365812 8789 SCF= 5 NormRD= 0.002650177632 Uele= -63.906521565422 8790 SCF= 6 NormRD= 0.000784665110 Uele= -63.907481784227 8791 SCF= 7 NormRD= 0.000391696533 Uele= -63.907503650945 8792 SCF= 8 NormRD= 0.000159206689 Uele= -63.907428639161 8793 SCF= 9 NormRD= 0.000045103877 Uele= -63.907402457794 8794 SCF= 10 NormRD= 0.000019360245 Uele= -63.907404671341 8795 SCF= 11 NormRD= 0.000003436538 Uele= -63.907392913014 8796 SCF= 12 NormRD= 0.000001350200 Uele= -63.907399784471 8797 SCF= 13 NormRD= 0.000000423693 Uele= -63.907399422499 8798 SCF= 14 NormRD= 0.000000091523 Uele= -63.907398987061 8799 SCF= 15 NormRD= 0.000000025941 Uele= -63.907399022348 8800 SCF= 16 NormRD= 0.000000008021 Uele= -63.907399033277 8801 SCF= 17 NormRD= 0.000000002685 Uele= -63.907399029318 8802 SCF= 18 NormRD= 0.000000000650 Uele= -63.907399032037 8803 SCF= 19 NormRD= 0.000000000285 Uele= -63.907399031345 8804 8805******************************************************* 8806 Total energy (Hartree) at MD =118 8807******************************************************* 8808 8809 Uele. -63.907399031345 8810 8811 Ukin. 164.871221609770 8812 UH0. -1133.342024709532 8813 UH1. 0.938080050379 8814 Una. -178.666857465644 8815 Unl. 26.563901904541 8816 Uxc0. -32.424101378046 8817 Uxc1. -32.424101378046 8818 Ucore. 953.150825432557 8819 Uhub. 0.000000000000 8820 Ucs. 0.000000000000 8821 Uzs. 0.000000000000 8822 Uzo. 0.000000000000 8823 Uef. 0.000000000000 8824 UvdW 0.000000000000 8825 Utot. -231.333055934022 8826 8827 Note: 8828 8829 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8830 8831 Uene: band energy 8832 Ukin: kinetic energy 8833 UH0: electric part of screened Coulomb energy 8834 UH1: difference electron-electron Coulomb energy 8835 Una: neutral atom potential energy 8836 Unl: non-local potential energy 8837 Uxc0: exchange-correlation energy for alpha spin 8838 Uxc1: exchange-correlation energy for beta spin 8839 Ucore: core-core Coulomb energy 8840 Uhub: LDA+U energy 8841 Ucs: constraint energy for spin orientation 8842 Uzs: Zeeman term for spin magnetic moment 8843 Uzo: Zeeman term for orbital magnetic moment 8844 Uef: electric energy by electric field 8845 UvdW: semi-empirical vdW energy 8846 8847 (see also PRB 72, 045121(2005) for the energy contributions) 8848 8849 8850 8851 Chemical potential (Hartree) -0.175781250000 8852 8853*********************************************************** 8854*********************************************************** 8855 SCF history at MD=119 8856*********************************************************** 8857*********************************************************** 8858 8859 SCF= 1 NormRD= 1.000000000000 Uele= -63.907243384892 8860 SCF= 2 NormRD= 0.013561797736 Uele= -63.906730467944 8861 SCF= 3 NormRD= 0.010698378549 Uele= -63.906343694174 8862 SCF= 4 NormRD= 0.002084222095 Uele= -63.904717267205 8863 SCF= 5 NormRD= 0.000876374981 Uele= -63.905765460909 8864 SCF= 6 NormRD= 0.000658299090 Uele= -63.905154879001 8865 SCF= 7 NormRD= 0.000171091699 Uele= -63.905077036569 8866 SCF= 8 NormRD= 0.000043676888 Uele= -63.905164395625 8867 SCF= 9 NormRD= 0.000025852677 Uele= -63.905179748858 8868 SCF= 10 NormRD= 0.000013657733 Uele= -63.905185962616 8869 SCF= 11 NormRD= 0.000001686829 Uele= -63.905182986332 8870 SCF= 12 NormRD= 0.000000984079 Uele= -63.905180120639 8871 SCF= 13 NormRD= 0.000000227831 Uele= -63.905180590475 8872 SCF= 14 NormRD= 0.000000072858 Uele= -63.905180934749 8873 SCF= 15 NormRD= 0.000000025033 Uele= -63.905180914813 8874 SCF= 16 NormRD= 0.000000005916 Uele= -63.905180880436 8875 SCF= 17 NormRD= 0.000000001657 Uele= -63.905180880941 8876 8877******************************************************* 8878 Total energy (Hartree) at MD =119 8879******************************************************* 8880 8881 Uele. -63.905180880941 8882 8883 Ukin. 164.871607921486 8884 UH0. -1133.473132380842 8885 UH1. 0.937941952337 8886 Una. -178.665781840527 8887 Unl. 26.563624259569 8888 Uxc0. -32.424125077395 8889 Uxc1. -32.424125077395 8890 Ucore. 953.280922086606 8891 Uhub. 0.000000000000 8892 Ucs. 0.000000000000 8893 Uzs. 0.000000000000 8894 Uzo. 0.000000000000 8895 Uef. 0.000000000000 8896 UvdW 0.000000000000 8897 Utot. -231.333068156160 8898 8899 Note: 8900 8901 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8902 8903 Uene: band energy 8904 Ukin: kinetic energy 8905 UH0: electric part of screened Coulomb energy 8906 UH1: difference electron-electron Coulomb energy 8907 Una: neutral atom potential energy 8908 Unl: non-local potential energy 8909 Uxc0: exchange-correlation energy for alpha spin 8910 Uxc1: exchange-correlation energy for beta spin 8911 Ucore: core-core Coulomb energy 8912 Uhub: LDA+U energy 8913 Ucs: constraint energy for spin orientation 8914 Uzs: Zeeman term for spin magnetic moment 8915 Uzo: Zeeman term for orbital magnetic moment 8916 Uef: electric energy by electric field 8917 UvdW: semi-empirical vdW energy 8918 8919 (see also PRB 72, 045121(2005) for the energy contributions) 8920 8921 8922 8923 Chemical potential (Hartree) -0.175781250000 8924 8925*********************************************************** 8926*********************************************************** 8927 SCF history at MD=120 8928*********************************************************** 8929*********************************************************** 8930 8931 SCF= 1 NormRD= 1.000000000000 Uele= -63.910591892529 8932 SCF= 2 NormRD= 0.010339910025 Uele= -63.909044068096 8933 SCF= 3 NormRD= 0.008035794394 Uele= -63.908039709182 8934 SCF= 4 NormRD= 0.004064368508 Uele= -63.905852822060 8935 SCF= 5 NormRD= 0.001655509090 Uele= -63.906694293477 8936 SCF= 6 NormRD= 0.000285702139 Uele= -63.905915264499 8937 SCF= 7 NormRD= 0.000193094595 Uele= -63.905626502242 8938 SCF= 8 NormRD= 0.000084510407 Uele= -63.905718120235 8939 SCF= 9 NormRD= 0.000026964709 Uele= -63.905756160583 8940 SCF= 10 NormRD= 0.000007100741 Uele= -63.905765989064 8941 SCF= 11 NormRD= 0.000001930136 Uele= -63.905768280837 8942 SCF= 12 NormRD= 0.000000903618 Uele= -63.905764325629 8943 SCF= 13 NormRD= 0.000000178945 Uele= -63.905764714164 8944 SCF= 14 NormRD= 0.000000063221 Uele= -63.905765001207 8945 SCF= 15 NormRD= 0.000000015270 Uele= -63.905764991436 8946 SCF= 16 NormRD= 0.000000004838 Uele= -63.905764963367 8947 SCF= 17 NormRD= 0.000000000929 Uele= -63.905764969536 8948 SCF= 18 NormRD= 0.000000000434 Uele= -63.905764969610 8949 8950******************************************************* 8951 Total energy (Hartree) at MD =120 8952******************************************************* 8953 8954 Uele. -63.905764969610 8955 8956 Ukin. 164.877368991043 8957 UH0. -1133.152784379714 8958 UH1. 0.937870376501 8959 Una. -178.672546153164 8960 Unl. 26.563035439676 8961 Uxc0. -32.424869121210 8962 Uxc1. -32.424869121210 8963 Ucore. 952.963715997884 8964 Uhub. 0.000000000000 8965 Ucs. 0.000000000000 8966 Uzs. 0.000000000000 8967 Uzo. 0.000000000000 8968 Uef. 0.000000000000 8969 UvdW 0.000000000000 8970 Utot. -231.333077970193 8971 8972 Note: 8973 8974 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 8975 8976 Uene: band energy 8977 Ukin: kinetic energy 8978 UH0: electric part of screened Coulomb energy 8979 UH1: difference electron-electron Coulomb energy 8980 Una: neutral atom potential energy 8981 Unl: non-local potential energy 8982 Uxc0: exchange-correlation energy for alpha spin 8983 Uxc1: exchange-correlation energy for beta spin 8984 Ucore: core-core Coulomb energy 8985 Uhub: LDA+U energy 8986 Ucs: constraint energy for spin orientation 8987 Uzs: Zeeman term for spin magnetic moment 8988 Uzo: Zeeman term for orbital magnetic moment 8989 Uef: electric energy by electric field 8990 UvdW: semi-empirical vdW energy 8991 8992 (see also PRB 72, 045121(2005) for the energy contributions) 8993 8994 8995 8996 Chemical potential (Hartree) -0.175781250000 8997 8998*********************************************************** 8999*********************************************************** 9000 SCF history at MD=121 9001*********************************************************** 9002*********************************************************** 9003 9004 SCF= 1 NormRD= 1.000000000000 Uele= -63.914580673381 9005 SCF= 2 NormRD= 0.011923956297 Uele= -63.912495926678 9006 SCF= 3 NormRD= 0.009311714508 Uele= -63.911182884463 9007 SCF= 4 NormRD= 0.004688456885 Uele= -63.908113734751 9008 SCF= 5 NormRD= 0.001659796819 Uele= -63.908698216518 9009 SCF= 6 NormRD= 0.000359599724 Uele= -63.907903277162 9010 SCF= 7 NormRD= 0.000175011716 Uele= -63.907727012880 9011 SCF= 8 NormRD= 0.000050999912 Uele= -63.907878313086 9012 SCF= 9 NormRD= 0.000033996014 Uele= -63.907881753281 9013 SCF= 10 NormRD= 0.000008638628 Uele= -63.907886325387 9014 SCF= 11 NormRD= 0.000002458531 Uele= -63.907886859025 9015 SCF= 12 NormRD= 0.000000906779 Uele= -63.907883229253 9016 SCF= 13 NormRD= 0.000000230197 Uele= -63.907883604827 9017 SCF= 14 NormRD= 0.000000067713 Uele= -63.907883935116 9018 SCF= 15 NormRD= 0.000000018226 Uele= -63.907883900639 9019 SCF= 16 NormRD= 0.000000006042 Uele= -63.907883888851 9020 SCF= 17 NormRD= 0.000000001288 Uele= -63.907883890126 9021 SCF= 18 NormRD= 0.000000000605 Uele= -63.907883891023 9022 9023******************************************************* 9024 Total energy (Hartree) at MD =121 9025******************************************************* 9026 9027 Uele. -63.907883891023 9028 9029 Ukin. 164.886154101807 9030 UH0. -1133.564526579044 9031 UH1. 0.937876122513 9032 Una. -178.683525262150 9033 Unl. 26.562226497913 9034 Uxc0. -32.425883935042 9035 Uxc1. -32.425883935042 9036 Ucore. 953.380472547096 9037 Uhub. 0.000000000000 9038 Ucs. 0.000000000000 9039 Uzs. 0.000000000000 9040 Uzo. 0.000000000000 9041 Uef. 0.000000000000 9042 UvdW 0.000000000000 9043 Utot. -231.333090441949 9044 9045 Note: 9046 9047 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9048 9049 Uene: band energy 9050 Ukin: kinetic energy 9051 UH0: electric part of screened Coulomb energy 9052 UH1: difference electron-electron Coulomb energy 9053 Una: neutral atom potential energy 9054 Unl: non-local potential energy 9055 Uxc0: exchange-correlation energy for alpha spin 9056 Uxc1: exchange-correlation energy for beta spin 9057 Ucore: core-core Coulomb energy 9058 Uhub: LDA+U energy 9059 Ucs: constraint energy for spin orientation 9060 Uzs: Zeeman term for spin magnetic moment 9061 Uzo: Zeeman term for orbital magnetic moment 9062 Uef: electric energy by electric field 9063 UvdW: semi-empirical vdW energy 9064 9065 (see also PRB 72, 045121(2005) for the energy contributions) 9066 9067 9068 9069 Chemical potential (Hartree) -0.175781250000 9070 9071*********************************************************** 9072*********************************************************** 9073 SCF history at MD=122 9074*********************************************************** 9075*********************************************************** 9076 9077 SCF= 1 NormRD= 1.000000000000 Uele= -63.908416320849 9078 SCF= 2 NormRD= 0.020575049502 Uele= -63.908509486240 9079 SCF= 3 NormRD= 0.016219436516 Uele= -63.908661697898 9080 SCF= 4 NormRD= 0.003614667717 Uele= -63.911328158860 9081 SCF= 5 NormRD= 0.001400316335 Uele= -63.910100845895 9082 SCF= 6 NormRD= 0.000776916251 Uele= -63.909762233106 9083 SCF= 7 NormRD= 0.000255290830 Uele= -63.910022678472 9084 SCF= 8 NormRD= 0.000044566035 Uele= -63.909939351620 9085 SCF= 9 NormRD= 0.000039830505 Uele= -63.909948612412 9086 SCF= 10 NormRD= 0.000017427324 Uele= -63.909943563870 9087 SCF= 11 NormRD= 0.000002719477 Uele= -63.909948186943 9088 SCF= 12 NormRD= 0.000001692754 Uele= -63.909947501804 9089 SCF= 13 NormRD= 0.000000249768 Uele= -63.909946822653 9090 SCF= 14 NormRD= 0.000000116300 Uele= -63.909947203780 9091 SCF= 15 NormRD= 0.000000025950 Uele= -63.909947201405 9092 SCF= 16 NormRD= 0.000000007125 Uele= -63.909947151777 9093 SCF= 17 NormRD= 0.000000001813 Uele= -63.909947152169 9094 9095******************************************************* 9096 Total energy (Hartree) at MD =122 9097******************************************************* 9098 9099 Uele. -63.909947152169 9100 9101 Ukin. 164.891794000104 9102 UH0. -1133.588045590741 9103 UH1. 0.937940283693 9104 Una. -178.689334987558 9105 Unl. 26.560925810108 9106 Uxc0. -32.426453864148 9107 Uxc1. -32.426453864148 9108 Ucore. 953.406524747435 9109 Uhub. 0.000000000000 9110 Ucs. 0.000000000000 9111 Uzs. 0.000000000000 9112 Uzo. 0.000000000000 9113 Uef. 0.000000000000 9114 UvdW 0.000000000000 9115 Utot. -231.333103465254 9116 9117 Note: 9118 9119 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9120 9121 Uene: band energy 9122 Ukin: kinetic energy 9123 UH0: electric part of screened Coulomb energy 9124 UH1: difference electron-electron Coulomb energy 9125 Una: neutral atom potential energy 9126 Unl: non-local potential energy 9127 Uxc0: exchange-correlation energy for alpha spin 9128 Uxc1: exchange-correlation energy for beta spin 9129 Ucore: core-core Coulomb energy 9130 Uhub: LDA+U energy 9131 Ucs: constraint energy for spin orientation 9132 Uzs: Zeeman term for spin magnetic moment 9133 Uzo: Zeeman term for orbital magnetic moment 9134 Uef: electric energy by electric field 9135 UvdW: semi-empirical vdW energy 9136 9137 (see also PRB 72, 045121(2005) for the energy contributions) 9138 9139 9140 9141 Chemical potential (Hartree) -0.175781250000 9142 9143*********************************************************** 9144*********************************************************** 9145 SCF history at MD=123 9146*********************************************************** 9147*********************************************************** 9148 9149 SCF= 1 NormRD= 1.000000000000 Uele= -63.905875241623 9150 SCF= 2 NormRD= 0.009590499048 Uele= -63.906908100411 9151 SCF= 3 NormRD= 0.007489032034 Uele= -63.907658049860 9152 SCF= 4 NormRD= 0.003324967593 Uele= -63.909289436195 9153 SCF= 5 NormRD= 0.001413156849 Uele= -63.908835869296 9154 SCF= 6 NormRD= 0.000251481924 Uele= -63.909428522996 9155 SCF= 7 NormRD= 0.000100890422 Uele= -63.909698895510 9156 SCF= 8 NormRD= 0.000028048040 Uele= -63.909598164627 9157 SCF= 9 NormRD= 0.000009118577 Uele= -63.909564994616 9158 SCF= 10 NormRD= 0.000006221566 Uele= -63.909572014994 9159 SCF= 11 NormRD= 0.000002750337 Uele= -63.909573952205 9160 SCF= 12 NormRD= 0.000000714283 Uele= -63.909573886121 9161 SCF= 13 NormRD= 0.000000155058 Uele= -63.909574575622 9162 SCF= 14 NormRD= 0.000000063706 Uele= -63.909574388836 9163 SCF= 15 NormRD= 0.000000012701 Uele= -63.909574362228 9164 SCF= 16 NormRD= 0.000000005199 Uele= -63.909574375129 9165 SCF= 17 NormRD= 0.000000000984 Uele= -63.909574377884 9166 SCF= 18 NormRD= 0.000000000421 Uele= -63.909574377195 9167 9168******************************************************* 9169 Total energy (Hartree) at MD =123 9170******************************************************* 9171 9172 Uele. -63.909574377195 9173 9174 Ukin. 164.890939614686 9175 UH0. -1133.606523946930 9176 UH1. 0.938011602559 9177 Una. -178.687842482009 9178 Unl. 26.560643018286 9179 Uxc0. -32.426229071237 9180 Uxc1. -32.426229071237 9181 Ucore. 953.424115648988 9182 Uhub. 0.000000000000 9183 Ucs. 0.000000000000 9184 Uzs. 0.000000000000 9185 Uzo. 0.000000000000 9186 Uef. 0.000000000000 9187 UvdW 0.000000000000 9188 Utot. -231.333114686894 9189 9190 Note: 9191 9192 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9193 9194 Uene: band energy 9195 Ukin: kinetic energy 9196 UH0: electric part of screened Coulomb energy 9197 UH1: difference electron-electron Coulomb energy 9198 Una: neutral atom potential energy 9199 Unl: non-local potential energy 9200 Uxc0: exchange-correlation energy for alpha spin 9201 Uxc1: exchange-correlation energy for beta spin 9202 Ucore: core-core Coulomb energy 9203 Uhub: LDA+U energy 9204 Ucs: constraint energy for spin orientation 9205 Uzs: Zeeman term for spin magnetic moment 9206 Uzo: Zeeman term for orbital magnetic moment 9207 Uef: electric energy by electric field 9208 UvdW: semi-empirical vdW energy 9209 9210 (see also PRB 72, 045121(2005) for the energy contributions) 9211 9212 9213 9214 Chemical potential (Hartree) -0.175781250000 9215 9216*********************************************************** 9217*********************************************************** 9218 SCF history at MD=124 9219*********************************************************** 9220*********************************************************** 9221 9222 SCF= 1 NormRD= 1.000000000000 Uele= -63.902924554114 9223 SCF= 2 NormRD= 0.007776513665 Uele= -63.904431836841 9224 SCF= 3 NormRD= 0.006064632850 Uele= -63.905396891765 9225 SCF= 4 NormRD= 0.002846052444 Uele= -63.907377967136 9226 SCF= 5 NormRD= 0.001191465919 Uele= -63.907243235648 9227 SCF= 6 NormRD= 0.000196080017 Uele= -63.907786883956 9228 SCF= 7 NormRD= 0.000083430096 Uele= -63.907890625153 9229 SCF= 8 NormRD= 0.000033636117 Uele= -63.907814930955 9230 SCF= 9 NormRD= 0.000014892721 Uele= -63.907802505184 9231 SCF= 10 NormRD= 0.000008469402 Uele= -63.907806044313 9232 SCF= 11 NormRD= 0.000001564280 Uele= -63.907804980942 9233 SCF= 12 NormRD= 0.000000555783 Uele= -63.907806903095 9234 SCF= 13 NormRD= 0.000000148628 Uele= -63.907806825520 9235 SCF= 14 NormRD= 0.000000046016 Uele= -63.907806710100 9236 SCF= 15 NormRD= 0.000000011283 Uele= -63.907806686659 9237 SCF= 16 NormRD= 0.000000003734 Uele= -63.907806692707 9238 SCF= 17 NormRD= 0.000000000754 Uele= -63.907806693743 9239 SCF= 18 NormRD= 0.000000000379 Uele= -63.907806693842 9240 9241******************************************************* 9242 Total energy (Hartree) at MD =124 9243******************************************************* 9244 9245 Uele. -63.907806693842 9246 9247 Ukin. 164.885086113398 9248 UH0. -1133.582655934110 9249 UH1. 0.938039451354 9250 Una. -178.680444188113 9251 Unl. 26.561100384364 9252 Uxc0. -32.425477041779 9253 Uxc1. -32.425477041779 9254 Ucore. 953.396702387287 9255 Uhub. 0.000000000000 9256 Ucs. 0.000000000000 9257 Uzs. 0.000000000000 9258 Uzo. 0.000000000000 9259 Uef. 0.000000000000 9260 UvdW 0.000000000000 9261 Utot. -231.333125869378 9262 9263 Note: 9264 9265 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9266 9267 Uene: band energy 9268 Ukin: kinetic energy 9269 UH0: electric part of screened Coulomb energy 9270 UH1: difference electron-electron Coulomb energy 9271 Una: neutral atom potential energy 9272 Unl: non-local potential energy 9273 Uxc0: exchange-correlation energy for alpha spin 9274 Uxc1: exchange-correlation energy for beta spin 9275 Ucore: core-core Coulomb energy 9276 Uhub: LDA+U energy 9277 Ucs: constraint energy for spin orientation 9278 Uzs: Zeeman term for spin magnetic moment 9279 Uzo: Zeeman term for orbital magnetic moment 9280 Uef: electric energy by electric field 9281 UvdW: semi-empirical vdW energy 9282 9283 (see also PRB 72, 045121(2005) for the energy contributions) 9284 9285 9286 9287 Chemical potential (Hartree) -0.175781250000 9288 9289*********************************************************** 9290*********************************************************** 9291 SCF history at MD=125 9292*********************************************************** 9293*********************************************************** 9294 9295 SCF= 1 NormRD= 1.000000000000 Uele= -63.908387206867 9296 SCF= 2 NormRD= 0.013772489236 Uele= -63.907649060405 9297 SCF= 3 NormRD= 0.010847456813 Uele= -63.907037218456 9298 SCF= 4 NormRD= 0.003277852540 Uele= -63.904188509170 9299 SCF= 5 NormRD= 0.001274174524 Uele= -63.905044424248 9300 SCF= 6 NormRD= 0.000390734865 Uele= -63.904511496607 9301 SCF= 7 NormRD= 0.000147448808 Uele= -63.904363477284 9302 SCF= 8 NormRD= 0.000065336236 Uele= -63.904425343605 9303 SCF= 9 NormRD= 0.000024588554 Uele= -63.904444027782 9304 SCF= 10 NormRD= 0.000009222049 Uele= -63.904449757697 9305 SCF= 11 NormRD= 0.000001476224 Uele= -63.904443213527 9306 SCF= 12 NormRD= 0.000000596588 Uele= -63.904441151373 9307 SCF= 13 NormRD= 0.000000187823 Uele= -63.904441375733 9308 SCF= 14 NormRD= 0.000000046532 Uele= -63.904441765454 9309 SCF= 15 NormRD= 0.000000019312 Uele= -63.904441654754 9310 SCF= 16 NormRD= 0.000000006387 Uele= -63.904441653249 9311 SCF= 17 NormRD= 0.000000001004 Uele= -63.904441657125 9312 SCF= 18 NormRD= 0.000000000333 Uele= -63.904441656649 9313 9314******************************************************* 9315 Total energy (Hartree) at MD =125 9316******************************************************* 9317 9318 Uele. -63.904441656649 9319 9320 Ukin. 164.879407240200 9321 UH0. -1133.562070273153 9322 UH1. 0.937953102377 9323 Una. -178.673054661003 9324 Unl. 26.561859521671 9325 Uxc0. -32.424790928108 9326 Uxc1. -32.424790928108 9327 Ucore. 953.372347753038 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. -231.333139173088 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) -0.175781250000 9361 9362*********************************************************** 9363*********************************************************** 9364 SCF history at MD=126 9365*********************************************************** 9366*********************************************************** 9367 9368 SCF= 1 NormRD= 1.000000000000 Uele= -63.903608561293 9369 SCF= 2 NormRD= 0.009723750196 Uele= -63.903308059599 9370 SCF= 3 NormRD= 0.007625814081 Uele= -63.903043277283 9371 SCF= 4 NormRD= 0.003447208793 Uele= -63.902557980417 9372 SCF= 5 NormRD= 0.001245234085 Uele= -63.902735160356 9373 SCF= 6 NormRD= 0.000233170250 Uele= -63.902441819168 9374 SCF= 7 NormRD= 0.000126337206 Uele= -63.902473415239 9375 SCF= 8 NormRD= 0.000057395535 Uele= -63.902436297330 9376 SCF= 9 NormRD= 0.000019515985 Uele= -63.902458136951 9377 SCF= 10 NormRD= 0.000007232583 Uele= -63.902465685265 9378 SCF= 11 NormRD= 0.000001743269 Uele= -63.902462721393 9379 SCF= 12 NormRD= 0.000000675901 Uele= -63.902462199841 9380 SCF= 13 NormRD= 0.000000121086 Uele= -63.902461943360 9381 SCF= 14 NormRD= 0.000000038535 Uele= -63.902462116630 9382 SCF= 15 NormRD= 0.000000015443 Uele= -63.902462117173 9383 9384******************************************************* 9385 Total energy (Hartree) at MD =126 9386******************************************************* 9387 9388 Uele. -63.902462117173 9389 9390 Ukin. 164.876520407619 9391 UH0. -1133.545167833353 9392 UH1. 0.937801772005 9393 Una. -178.669232420203 9394 Unl. 26.562507685874 9395 Uxc0. -32.424522639398 9396 Uxc1. -32.424522639398 9397 Ucore. 953.353467951405 9398 Uhub. 0.000000000000 9399 Ucs. 0.000000000000 9400 Uzs. 0.000000000000 9401 Uzo. 0.000000000000 9402 Uef. 0.000000000000 9403 UvdW 0.000000000000 9404 Utot. -231.333147715451 9405 9406 Note: 9407 9408 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9409 9410 Uene: band energy 9411 Ukin: kinetic energy 9412 UH0: electric part of screened Coulomb energy 9413 UH1: difference electron-electron Coulomb energy 9414 Una: neutral atom potential energy 9415 Unl: non-local potential energy 9416 Uxc0: exchange-correlation energy for alpha spin 9417 Uxc1: exchange-correlation energy for beta spin 9418 Ucore: core-core Coulomb energy 9419 Uhub: LDA+U energy 9420 Ucs: constraint energy for spin orientation 9421 Uzs: Zeeman term for spin magnetic moment 9422 Uzo: Zeeman term for orbital magnetic moment 9423 Uef: electric energy by electric field 9424 UvdW: semi-empirical vdW energy 9425 9426 (see also PRB 72, 045121(2005) for the energy contributions) 9427 9428 9429 9430 Chemical potential (Hartree) -0.175781250000 9431 9432*********************************************************** 9433*********************************************************** 9434 SCF history at MD=127 9435*********************************************************** 9436*********************************************************** 9437 9438 SCF= 1 NormRD= 1.000000000000 Uele= -63.904525074040 9439 SCF= 2 NormRD= 0.009520144964 Uele= -63.903930420913 9440 SCF= 3 NormRD= 0.007441259039 Uele= -63.903688602555 9441 SCF= 4 NormRD= 0.004103515306 Uele= -63.903524665115 9442 SCF= 5 NormRD= 0.001340139895 Uele= -63.902819193301 9443 SCF= 6 NormRD= 0.000260740927 Uele= -63.903179007331 9444 SCF= 7 NormRD= 0.000115988372 Uele= -63.903168613777 9445 SCF= 8 NormRD= 0.000018240666 Uele= -63.903191379601 9446 SCF= 9 NormRD= 0.000009943925 Uele= -63.903175146634 9447 SCF= 10 NormRD= 0.000007234432 Uele= -63.903177000817 9448 SCF= 11 NormRD= 0.000001817269 Uele= -63.903179369185 9449 SCF= 12 NormRD= 0.000000688332 Uele= -63.903179690108 9450 SCF= 13 NormRD= 0.000000115404 Uele= -63.903180040076 9451 SCF= 14 NormRD= 0.000000045207 Uele= -63.903179792136 9452 SCF= 15 NormRD= 0.000000010996 Uele= -63.903179796349 9453 SCF= 16 NormRD= 0.000000003021 Uele= -63.903179825841 9454 SCF= 17 NormRD= 0.000000000577 Uele= -63.903179822108 9455 SCF= 18 NormRD= 0.000000000176 Uele= -63.903179821701 9456 9457******************************************************* 9458 Total energy (Hartree) at MD =127 9459******************************************************* 9460 9461 Uele. -63.903179821701 9462 9463 Ukin. 164.879325976727 9464 UH0. -1133.577883635802 9465 UH1. 0.937738962143 9466 Una. -178.672395269772 9467 Unl. 26.562346834010 9468 Uxc0. -32.424873820555 9469 Uxc1. -32.424873820555 9470 Ucore. 953.387462760123 9471 Uhub. 0.000000000000 9472 Ucs. 0.000000000000 9473 Uzs. 0.000000000000 9474 Uzo. 0.000000000000 9475 Uef. 0.000000000000 9476 UvdW 0.000000000000 9477 Utot. -231.333152013682 9478 9479 Note: 9480 9481 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9482 9483 Uene: band energy 9484 Ukin: kinetic energy 9485 UH0: electric part of screened Coulomb energy 9486 UH1: difference electron-electron Coulomb energy 9487 Una: neutral atom potential energy 9488 Unl: non-local potential energy 9489 Uxc0: exchange-correlation energy for alpha spin 9490 Uxc1: exchange-correlation energy for beta spin 9491 Ucore: core-core Coulomb energy 9492 Uhub: LDA+U energy 9493 Ucs: constraint energy for spin orientation 9494 Uzs: Zeeman term for spin magnetic moment 9495 Uzo: Zeeman term for orbital magnetic moment 9496 Uef: electric energy by electric field 9497 UvdW: semi-empirical vdW energy 9498 9499 (see also PRB 72, 045121(2005) for the energy contributions) 9500 9501 9502 9503 Chemical potential (Hartree) -0.175781250000 9504 9505*********************************************************** 9506*********************************************************** 9507 SCF history at MD=128 9508*********************************************************** 9509*********************************************************** 9510 9511 SCF= 1 NormRD= 1.000000000000 Uele= -63.904727849221 9512 SCF= 2 NormRD= 0.006957810452 Uele= -63.904298030350 9513 SCF= 3 NormRD= 0.005457791102 Uele= -63.904088986519 9514 SCF= 4 NormRD= 0.001731728091 Uele= -63.904860303091 9515 SCF= 5 NormRD= 0.000598601583 Uele= -63.904035847794 9516 SCF= 6 NormRD= 0.000383622539 Uele= -63.903613710916 9517 SCF= 7 NormRD= 0.000096656075 Uele= -63.903810948216 9518 SCF= 8 NormRD= 0.000034064871 Uele= -63.903827346563 9519 SCF= 9 NormRD= 0.000018108879 Uele= -63.903825944048 9520 SCF= 10 NormRD= 0.000005402840 Uele= -63.903824073543 9521 SCF= 11 NormRD= 0.000000958511 Uele= -63.903823299619 9522 SCF= 12 NormRD= 0.000000546932 Uele= -63.903824360501 9523 SCF= 13 NormRD= 0.000000097567 Uele= -63.903824165372 9524 SCF= 14 NormRD= 0.000000031266 Uele= -63.903824086204 9525 SCF= 15 NormRD= 0.000000010933 Uele= -63.903824084562 9526 SCF= 16 NormRD= 0.000000002308 Uele= -63.903824090377 9527 SCF= 17 NormRD= 0.000000000562 Uele= -63.903824089668 9528 9529******************************************************* 9530 Total energy (Hartree) at MD =128 9531******************************************************* 9532 9533 Uele. -63.903824089668 9534 9535 Ukin. 164.882986223940 9536 UH0. -1133.588820693911 9537 UH1. 0.937781646523 9538 Una. -178.677261546412 9539 Unl. 26.562204201038 9540 Uxc0. -32.425294166603 9541 Uxc1. -32.425294166603 9542 Ucore. 953.400541018209 9543 Uhub. 0.000000000000 9544 Ucs. 0.000000000000 9545 Uzs. 0.000000000000 9546 Uzo. 0.000000000000 9547 Uef. 0.000000000000 9548 UvdW 0.000000000000 9549 Utot. -231.333157483818 9550 9551 Note: 9552 9553 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9554 9555 Uene: band energy 9556 Ukin: kinetic energy 9557 UH0: electric part of screened Coulomb energy 9558 UH1: difference electron-electron Coulomb energy 9559 Una: neutral atom potential energy 9560 Unl: non-local potential energy 9561 Uxc0: exchange-correlation energy for alpha spin 9562 Uxc1: exchange-correlation energy for beta spin 9563 Ucore: core-core Coulomb energy 9564 Uhub: LDA+U energy 9565 Ucs: constraint energy for spin orientation 9566 Uzs: Zeeman term for spin magnetic moment 9567 Uzo: Zeeman term for orbital magnetic moment 9568 Uef: electric energy by electric field 9569 UvdW: semi-empirical vdW energy 9570 9571 (see also PRB 72, 045121(2005) for the energy contributions) 9572 9573 9574 9575 Chemical potential (Hartree) -0.175781250000 9576 9577*********************************************************** 9578*********************************************************** 9579 SCF history at MD=129 9580*********************************************************** 9581*********************************************************** 9582 9583 SCF= 1 NormRD= 1.000000000000 Uele= -63.907556034335 9584 SCF= 2 NormRD= 0.009461406933 Uele= -63.907016095965 9585 SCF= 3 NormRD= 0.007451979235 Uele= -63.906718903605 9586 SCF= 4 NormRD= 0.002399614913 Uele= -63.906360952653 9587 SCF= 5 NormRD= 0.000941342836 Uele= -63.906205961138 9588 SCF= 6 NormRD= 0.000386706195 Uele= -63.906181645623 9589 SCF= 7 NormRD= 0.000120933948 Uele= -63.906033907743 9590 SCF= 8 NormRD= 0.000041277739 Uele= -63.906119081508 9591 SCF= 9 NormRD= 0.000016368899 Uele= -63.906129173347 9592 SCF= 10 NormRD= 0.000005781438 Uele= -63.906132242756 9593 SCF= 11 NormRD= 0.000001274386 Uele= -63.906129805790 9594 SCF= 12 NormRD= 0.000000504989 Uele= -63.906128202201 9595 SCF= 13 NormRD= 0.000000126188 Uele= -63.906128592704 9596 SCF= 14 NormRD= 0.000000037992 Uele= -63.906128678985 9597 SCF= 15 NormRD= 0.000000014110 Uele= -63.906128691480 9598 SCF= 16 NormRD= 0.000000003922 Uele= -63.906128684225 9599 SCF= 17 NormRD= 0.000000000848 Uele= -63.906128679573 9600 SCF= 18 NormRD= 0.000000000358 Uele= -63.906128681064 9601 SCF= 19 NormRD= 0.000000000106 Uele= -63.906128681263 9602 9603******************************************************* 9604 Total energy (Hartree) at MD =129 9605******************************************************* 9606 9607 Uele. -63.906128681263 9608 9609 Ukin. 164.887925246851 9610 UH0. -1133.614158110534 9611 UH1. 0.937823046086 9612 Una. -178.683403235981 9613 Unl. 26.561544229110 9614 Uxc0. -32.425861534628 9615 Uxc1. -32.425861534628 9616 Ucore. 953.428828057984 9617 Uhub. 0.000000000000 9618 Ucs. 0.000000000000 9619 Uzs. 0.000000000000 9620 Uzo. 0.000000000000 9621 Uef. 0.000000000000 9622 UvdW 0.000000000000 9623 Utot. -231.333163835741 9624 9625 Note: 9626 9627 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9628 9629 Uene: band energy 9630 Ukin: kinetic energy 9631 UH0: electric part of screened Coulomb energy 9632 UH1: difference electron-electron Coulomb energy 9633 Una: neutral atom potential energy 9634 Unl: non-local potential energy 9635 Uxc0: exchange-correlation energy for alpha spin 9636 Uxc1: exchange-correlation energy for beta spin 9637 Ucore: core-core Coulomb energy 9638 Uhub: LDA+U energy 9639 Ucs: constraint energy for spin orientation 9640 Uzs: Zeeman term for spin magnetic moment 9641 Uzo: Zeeman term for orbital magnetic moment 9642 Uef: electric energy by electric field 9643 UvdW: semi-empirical vdW energy 9644 9645 (see also PRB 72, 045121(2005) for the energy contributions) 9646 9647 9648 9649 Chemical potential (Hartree) -0.175781250000 9650 9651*********************************************************** 9652*********************************************************** 9653 SCF history at MD=130 9654*********************************************************** 9655*********************************************************** 9656 9657 SCF= 1 NormRD= 1.000000000000 Uele= -63.909044322591 9658 SCF= 2 NormRD= 0.012517248850 Uele= -63.908759319229 9659 SCF= 3 NormRD= 0.009879870354 Uele= -63.908557379715 9660 SCF= 4 NormRD= 0.002440318963 Uele= -63.907533273099 9661 SCF= 5 NormRD= 0.001106334920 Uele= -63.907332754030 9662 SCF= 6 NormRD= 0.000351164732 Uele= -63.907173769474 9663 SCF= 7 NormRD= 0.000120585188 Uele= -63.907308087281 9664 SCF= 8 NormRD= 0.000060872195 Uele= -63.907244021744 9665 SCF= 9 NormRD= 0.000014571657 Uele= -63.907237222717 9666 SCF= 10 NormRD= 0.000004670672 Uele= -63.907233204797 9667 SCF= 11 NormRD= 0.000001194986 Uele= -63.907238361542 9668 SCF= 12 NormRD= 0.000000530347 Uele= -63.907238170876 9669 SCF= 13 NormRD= 0.000000114635 Uele= -63.907238061043 9670 SCF= 14 NormRD= 0.000000037384 Uele= -63.907237944385 9671 SCF= 15 NormRD= 0.000000008336 Uele= -63.907237950139 9672 SCF= 16 NormRD= 0.000000004478 Uele= -63.907237962748 9673 SCF= 17 NormRD= 0.000000000844 Uele= -63.907237963271 9674 9675******************************************************* 9676 Total energy (Hartree) at MD =130 9677******************************************************* 9678 9679 Uele. -63.907237963271 9680 9681 Ukin. 164.892197100849 9682 UH0. -1133.651230383027 9683 UH1. 0.937844215120 9684 Una. -178.688248480542 9685 Unl. 26.560753536202 9686 Uxc0. -32.426320660339 9687 Uxc1. -32.426320660339 9688 Ucore. 953.468156190494 9689 Uhub. 0.000000000000 9690 Ucs. 0.000000000000 9691 Uzs. 0.000000000000 9692 Uzo. 0.000000000000 9693 Uef. 0.000000000000 9694 UvdW 0.000000000000 9695 Utot. -231.333169141583 9696 9697 Note: 9698 9699 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9700 9701 Uene: band energy 9702 Ukin: kinetic energy 9703 UH0: electric part of screened Coulomb energy 9704 UH1: difference electron-electron Coulomb energy 9705 Una: neutral atom potential energy 9706 Unl: non-local potential energy 9707 Uxc0: exchange-correlation energy for alpha spin 9708 Uxc1: exchange-correlation energy for beta spin 9709 Ucore: core-core Coulomb energy 9710 Uhub: LDA+U energy 9711 Ucs: constraint energy for spin orientation 9712 Uzs: Zeeman term for spin magnetic moment 9713 Uzo: Zeeman term for orbital magnetic moment 9714 Uef: electric energy by electric field 9715 UvdW: semi-empirical vdW energy 9716 9717 (see also PRB 72, 045121(2005) for the energy contributions) 9718 9719 9720 9721 Chemical potential (Hartree) -0.175781250000 9722 9723*********************************************************** 9724*********************************************************** 9725 SCF history at MD=131 9726*********************************************************** 9727*********************************************************** 9728 9729 SCF= 1 NormRD= 1.000000000000 Uele= -63.905608058292 9730 SCF= 2 NormRD= 0.004286589106 Uele= -63.906167850436 9731 SCF= 3 NormRD= 0.003359296911 Uele= -63.906518829292 9732 SCF= 4 NormRD= 0.001099777346 Uele= -63.907202298323 9733 SCF= 5 NormRD= 0.000278389765 Uele= -63.907237205050 9734 SCF= 6 NormRD= 0.000251568824 Uele= -63.907394934868 9735 SCF= 7 NormRD= 0.000065898752 Uele= -63.907420192253 9736 SCF= 8 NormRD= 0.000017568544 Uele= -63.907377341567 9737 SCF= 9 NormRD= 0.000010465371 Uele= -63.907364605658 9738 SCF= 10 NormRD= 0.000004065901 Uele= -63.907367458789 9739 SCF= 11 NormRD= 0.000000484038 Uele= -63.907367393210 9740 SCF= 12 NormRD= 0.000000197064 Uele= -63.907368424103 9741 SCF= 13 NormRD= 0.000000067731 Uele= -63.907368194332 9742 SCF= 14 NormRD= 0.000000019870 Uele= -63.907368128932 9743 SCF= 15 NormRD= 0.000000005535 Uele= -63.907368130549 9744 SCF= 16 NormRD= 0.000000001937 Uele= -63.907368137073 9745 SCF= 17 NormRD= 0.000000000422 Uele= -63.907368137632 9746 9747******************************************************* 9748 Total energy (Hartree) at MD =131 9749******************************************************* 9750 9751 Uele. -63.907368137632 9752 9753 Ukin. 164.893505413134 9754 UH0. -1133.670721238615 9755 UH1. 0.937875504952 9756 Una. -178.689686995151 9757 Unl. 26.560493625462 9758 Uxc0. -32.426432921074 9759 Uxc1. -32.426432921074 9760 Ucore. 953.488225488654 9761 Uhub. 0.000000000000 9762 Ucs. 0.000000000000 9763 Uzs. 0.000000000000 9764 Uzo. 0.000000000000 9765 Uef. 0.000000000000 9766 UvdW 0.000000000000 9767 Utot. -231.333174043711 9768 9769 Note: 9770 9771 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9772 9773 Uene: band energy 9774 Ukin: kinetic energy 9775 UH0: electric part of screened Coulomb energy 9776 UH1: difference electron-electron Coulomb energy 9777 Una: neutral atom potential energy 9778 Unl: non-local potential energy 9779 Uxc0: exchange-correlation energy for alpha spin 9780 Uxc1: exchange-correlation energy for beta spin 9781 Ucore: core-core Coulomb energy 9782 Uhub: LDA+U energy 9783 Ucs: constraint energy for spin orientation 9784 Uzs: Zeeman term for spin magnetic moment 9785 Uzo: Zeeman term for orbital magnetic moment 9786 Uef: electric energy by electric field 9787 UvdW: semi-empirical vdW energy 9788 9789 (see also PRB 72, 045121(2005) for the energy contributions) 9790 9791 9792 9793 Chemical potential (Hartree) -0.175781250000 9794 9795*********************************************************** 9796*********************************************************** 9797 SCF history at MD=132 9798*********************************************************** 9799*********************************************************** 9800 9801 SCF= 1 NormRD= 1.000000000000 Uele= -63.902839739406 9802 SCF= 2 NormRD= 0.012817529468 Uele= -63.903775175332 9803 SCF= 3 NormRD= 0.010112671930 Uele= -63.904257304149 9804 SCF= 4 NormRD= 0.002123108491 Uele= -63.903762670615 9805 SCF= 5 NormRD= 0.001113142761 Uele= -63.904089273588 9806 SCF= 6 NormRD= 0.000348086404 Uele= -63.904385293059 9807 SCF= 7 NormRD= 0.000138985733 Uele= -63.904393126039 9808 SCF= 8 NormRD= 0.000064853560 Uele= -63.904283810640 9809 SCF= 9 NormRD= 0.000018263119 Uele= -63.904277643659 9810 SCF= 10 NormRD= 0.000007695122 Uele= -63.904279384207 9811 SCF= 11 NormRD= 0.000001909659 Uele= -63.904279000634 9812 SCF= 12 NormRD= 0.000000662870 Uele= -63.904281352822 9813 SCF= 13 NormRD= 0.000000183394 Uele= -63.904280998205 9814 SCF= 14 NormRD= 0.000000044127 Uele= -63.904280791955 9815 SCF= 15 NormRD= 0.000000015067 Uele= -63.904280796288 9816 SCF= 16 NormRD= 0.000000004907 Uele= -63.904280821091 9817 SCF= 17 NormRD= 0.000000001335 Uele= -63.904280821348 9818 9819******************************************************* 9820 Total energy (Hartree) at MD =132 9821******************************************************* 9822 9823 Uele. -63.904280821348 9824 9825 Ukin. 164.890001256913 9826 UH0. -1133.653027416298 9827 UH1. 0.937903005829 9828 Una. -178.685794518597 9829 Unl. 26.561212720295 9830 Uxc0. -32.426002305060 9831 Uxc1. -32.426002305060 9832 Ucore. 953.468530165624 9833 Uhub. 0.000000000000 9834 Ucs. 0.000000000000 9835 Uzs. 0.000000000000 9836 Uzo. 0.000000000000 9837 Uef. 0.000000000000 9838 UvdW 0.000000000000 9839 Utot. -231.333179396356 9840 9841 Note: 9842 9843 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9844 9845 Uene: band energy 9846 Ukin: kinetic energy 9847 UH0: electric part of screened Coulomb energy 9848 UH1: difference electron-electron Coulomb energy 9849 Una: neutral atom potential energy 9850 Unl: non-local potential energy 9851 Uxc0: exchange-correlation energy for alpha spin 9852 Uxc1: exchange-correlation energy for beta spin 9853 Ucore: core-core Coulomb energy 9854 Uhub: LDA+U energy 9855 Ucs: constraint energy for spin orientation 9856 Uzs: Zeeman term for spin magnetic moment 9857 Uzo: Zeeman term for orbital magnetic moment 9858 Uef: electric energy by electric field 9859 UvdW: semi-empirical vdW energy 9860 9861 (see also PRB 72, 045121(2005) for the energy contributions) 9862 9863 9864 9865 Chemical potential (Hartree) -0.175781250000 9866 9867*********************************************************** 9868*********************************************************** 9869 SCF history at MD=133 9870*********************************************************** 9871*********************************************************** 9872 9873 SCF= 1 NormRD= 1.000000000000 Uele= -63.900218871860 9874 SCF= 2 NormRD= 0.006938959612 Uele= -63.900886845806 9875 SCF= 3 NormRD= 0.005444751441 Uele= -63.901261308974 9876 SCF= 4 NormRD= 0.001936815429 Uele= -63.901091372695 9877 SCF= 5 NormRD= 0.000792609424 Uele= -63.901421044836 9878 SCF= 6 NormRD= 0.000275431114 Uele= -63.901800937828 9879 SCF= 7 NormRD= 0.000096749530 Uele= -63.901627396721 9880 SCF= 8 NormRD= 0.000054187058 Uele= -63.901645941039 9881 SCF= 9 NormRD= 0.000011682387 Uele= -63.901646436502 9882 SCF= 10 NormRD= 0.000005223736 Uele= -63.901640639193 9883 SCF= 11 NormRD= 0.000001040463 Uele= -63.901640958849 9884 SCF= 12 NormRD= 0.000000469065 Uele= -63.901641766963 9885 SCF= 13 NormRD= 0.000000100555 Uele= -63.901641782105 9886 SCF= 14 NormRD= 0.000000036343 Uele= -63.901641647269 9887 SCF= 15 NormRD= 0.000000011270 Uele= -63.901641668249 9888 SCF= 16 NormRD= 0.000000003480 Uele= -63.901641671745 9889 SCF= 17 NormRD= 0.000000000793 Uele= -63.901641675225 9890 SCF= 18 NormRD= 0.000000000204 Uele= -63.901641673925 9891 SCF= 19 NormRD= 0.000000000070 Uele= -63.901641673723 9892 9893******************************************************* 9894 Total energy (Hartree) at MD =133 9895******************************************************* 9896 9897 Uele. -63.901641673723 9898 9899 Ukin. 164.885352567855 9900 UH0. -1133.622126664684 9901 UH1. 0.937908216105 9902 Una. -178.680416238856 9903 Unl. 26.561954196929 9904 Uxc0. -32.425476446940 9905 Uxc1. -32.425476446940 9906 Ucore. 953.435094317325 9907 Uhub. 0.000000000000 9908 Ucs. 0.000000000000 9909 Uzs. 0.000000000000 9910 Uzo. 0.000000000000 9911 Uef. 0.000000000000 9912 UvdW 0.000000000000 9913 Utot. -231.333186499209 9914 9915 Note: 9916 9917 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9918 9919 Uene: band energy 9920 Ukin: kinetic energy 9921 UH0: electric part of screened Coulomb energy 9922 UH1: difference electron-electron Coulomb energy 9923 Una: neutral atom potential energy 9924 Unl: non-local potential energy 9925 Uxc0: exchange-correlation energy for alpha spin 9926 Uxc1: exchange-correlation energy for beta spin 9927 Ucore: core-core Coulomb energy 9928 Uhub: LDA+U energy 9929 Ucs: constraint energy for spin orientation 9930 Uzs: Zeeman term for spin magnetic moment 9931 Uzo: Zeeman term for orbital magnetic moment 9932 Uef: electric energy by electric field 9933 UvdW: semi-empirical vdW energy 9934 9935 (see also PRB 72, 045121(2005) for the energy contributions) 9936 9937 9938 9939 Chemical potential (Hartree) -0.175781250000 9940 9941*********************************************************** 9942*********************************************************** 9943 SCF history at MD=134 9944*********************************************************** 9945*********************************************************** 9946 9947 SCF= 1 NormRD= 1.000000000000 Uele= -63.898342280643 9948 SCF= 2 NormRD= 0.013350271905 Uele= -63.898642027503 9949 SCF= 3 NormRD= 0.010507687755 Uele= -63.898864608881 9950 SCF= 4 NormRD= 0.002360358026 Uele= -63.899443427893 9951 SCF= 5 NormRD= 0.001171830606 Uele= -63.899039164418 9952 SCF= 6 NormRD= 0.000439220464 Uele= -63.899405820291 9953 SCF= 7 NormRD= 0.000118644112 Uele= -63.899249675103 9954 SCF= 8 NormRD= 0.000046841340 Uele= -63.899279593321 9955 SCF= 9 NormRD= 0.000021101111 Uele= -63.899277274395 9956 SCF= 10 NormRD= 0.000006002789 Uele= -63.899267546812 9957 SCF= 11 NormRD= 0.000001902721 Uele= -63.899271498940 9958 SCF= 12 NormRD= 0.000000667115 Uele= -63.899271802900 9959 SCF= 13 NormRD= 0.000000160642 Uele= -63.899271460447 9960 SCF= 14 NormRD= 0.000000041356 Uele= -63.899271428536 9961 SCF= 15 NormRD= 0.000000017202 Uele= -63.899271447131 9962 SCF= 16 NormRD= 0.000000004945 Uele= -63.899271450757 9963 SCF= 17 NormRD= 0.000000001141 Uele= -63.899271450139 9964 9965******************************************************* 9966 Total energy (Hartree) at MD =134 9967******************************************************* 9968 9969 Uele. -63.899271450139 9970 9971 Ukin. 164.881661615813 9972 UH0. -1133.609221137429 9973 UH1. 0.937898548750 9974 Una. -178.675820032983 9975 Unl. 26.562409093067 9976 Uxc0. -32.425059052308 9977 Uxc1. -32.425059052308 9978 Ucore. 953.419997353311 9979 Uhub. 0.000000000000 9980 Ucs. 0.000000000000 9981 Uzs. 0.000000000000 9982 Uzo. 0.000000000000 9983 Uef. 0.000000000000 9984 UvdW 0.000000000000 9985 Utot. -231.333192664086 9986 9987 Note: 9988 9989 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 9990 9991 Uene: band energy 9992 Ukin: kinetic energy 9993 UH0: electric part of screened Coulomb energy 9994 UH1: difference electron-electron Coulomb energy 9995 Una: neutral atom potential energy 9996 Unl: non-local potential energy 9997 Uxc0: exchange-correlation energy for alpha spin 9998 Uxc1: exchange-correlation energy for beta spin 9999 Ucore: core-core Coulomb energy 10000 Uhub: LDA+U energy 10001 Ucs: constraint energy for spin orientation 10002 Uzs: Zeeman term for spin magnetic moment 10003 Uzo: Zeeman term for orbital magnetic moment 10004 Uef: electric energy by electric field 10005 UvdW: semi-empirical vdW energy 10006 10007 (see also PRB 72, 045121(2005) for the energy contributions) 10008 10009 10010 10011 Chemical potential (Hartree) -0.175781250000 10012 10013*********************************************************** 10014*********************************************************** 10015 SCF history at MD=135 10016*********************************************************** 10017*********************************************************** 10018 10019 SCF= 1 NormRD= 1.000000000000 Uele= -63.896459780260 10020 SCF= 2 NormRD= 0.009423047396 Uele= -63.896790300412 10021 SCF= 3 NormRD= 0.007433317148 Uele= -63.896957440655 10022 SCF= 4 NormRD= 0.002914398671 Uele= -63.896983702170 10023 SCF= 5 NormRD= 0.000713467160 Uele= -63.897281155778 10024 SCF= 6 NormRD= 0.000311569068 Uele= -63.897314815290 10025 SCF= 7 NormRD= 0.000138889069 Uele= -63.897430444049 10026 SCF= 8 NormRD= 0.000036007557 Uele= -63.897365901870 10027 SCF= 9 NormRD= 0.000011673348 Uele= -63.897350257377 10028 SCF= 10 NormRD= 0.000005256669 Uele= -63.897354269827 10029 SCF= 11 NormRD= 0.000000976037 Uele= -63.897354766236 10030 SCF= 12 NormRD= 0.000000404030 Uele= -63.897355803054 10031 SCF= 13 NormRD= 0.000000127135 Uele= -63.897355567102 10032 SCF= 14 NormRD= 0.000000029365 Uele= -63.897355441288 10033 SCF= 15 NormRD= 0.000000012771 Uele= -63.897355443612 10034 SCF= 16 NormRD= 0.000000003352 Uele= -63.897355464016 10035 SCF= 17 NormRD= 0.000000000762 Uele= -63.897355461071 10036 SCF= 18 NormRD= 0.000000000282 Uele= -63.897355459801 10037 SCF= 19 NormRD= 0.000000000096 Uele= -63.897355459977 10038 10039******************************************************* 10040 Total energy (Hartree) at MD =135 10041******************************************************* 10042 10043 Uele. -63.897355459977 10044 10045 Ukin. 164.878909530914 10046 UH0. -1133.611606236737 10047 UH1. 0.937885034537 10048 Una. -178.672312931888 10049 Unl. 26.562717622401 10050 Uxc0. -32.424745936593 10051 Uxc1. -32.424745936593 10052 Ucore. 953.420701510581 10053 Uhub. 0.000000000000 10054 Ucs. 0.000000000000 10055 Uzs. 0.000000000000 10056 Uzo. 0.000000000000 10057 Uef. 0.000000000000 10058 UvdW 0.000000000000 10059 Utot. -231.333197343379 10060 10061 Note: 10062 10063 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10064 10065 Uene: band energy 10066 Ukin: kinetic energy 10067 UH0: electric part of screened Coulomb energy 10068 UH1: difference electron-electron Coulomb energy 10069 Una: neutral atom potential energy 10070 Unl: non-local potential energy 10071 Uxc0: exchange-correlation energy for alpha spin 10072 Uxc1: exchange-correlation energy for beta spin 10073 Ucore: core-core Coulomb energy 10074 Uhub: LDA+U energy 10075 Ucs: constraint energy for spin orientation 10076 Uzs: Zeeman term for spin magnetic moment 10077 Uzo: Zeeman term for orbital magnetic moment 10078 Uef: electric energy by electric field 10079 UvdW: semi-empirical vdW energy 10080 10081 (see also PRB 72, 045121(2005) for the energy contributions) 10082 10083 10084 10085 Chemical potential (Hartree) -0.175781250000 10086 10087*********************************************************** 10088*********************************************************** 10089 SCF history at MD=136 10090*********************************************************** 10091*********************************************************** 10092 10093 SCF= 1 NormRD= 1.000000000000 Uele= -63.901834064029 10094 SCF= 2 NormRD= 0.007547021611 Uele= -63.900547901818 10095 SCF= 3 NormRD= 0.005891376131 Uele= -63.899853479036 10096 SCF= 4 NormRD= 0.003395192409 Uele= -63.899519751330 10097 SCF= 5 NormRD= 0.001070919405 Uele= -63.899110960650 10098 SCF= 6 NormRD= 0.000188644181 Uele= -63.898684924645 10099 SCF= 7 NormRD= 0.000128608869 Uele= -63.898601878506 10100 SCF= 8 NormRD= 0.000063716704 Uele= -63.898670654132 10101 SCF= 9 NormRD= 0.000014935124 Uele= -63.898669507680 10102 SCF= 10 NormRD= 0.000005493865 Uele= -63.898679732256 10103 SCF= 11 NormRD= 0.000001419875 Uele= -63.898677584447 10104 SCF= 12 NormRD= 0.000000481823 Uele= -63.898675863182 10105 SCF= 13 NormRD= 0.000000142405 Uele= -63.898676392810 10106 SCF= 14 NormRD= 0.000000034996 Uele= -63.898676504025 10107 SCF= 15 NormRD= 0.000000012625 Uele= -63.898676466015 10108 SCF= 16 NormRD= 0.000000003648 Uele= -63.898676467421 10109 SCF= 17 NormRD= 0.000000001253 Uele= -63.898676464798 10110 SCF= 18 NormRD= 0.000000000315 Uele= -63.898676465578 10111 10112******************************************************* 10113 Total energy (Hartree) at MD =136 10114******************************************************* 10115 10116 Uele. -63.898676465578 10117 10118 Ukin. 164.882274500913 10119 UH0. -1133.653044196253 10120 UH1. 0.937871931339 10121 Una. -178.676394044746 10122 Unl. 26.562255525682 10123 Uxc0. -32.425157027955 10124 Uxc1. -32.425157027955 10125 Ucore. 953.464147923933 10126 Uhub. 0.000000000000 10127 Ucs. 0.000000000000 10128 Uzs. 0.000000000000 10129 Uzo. 0.000000000000 10130 Uef. 0.000000000000 10131 UvdW 0.000000000000 10132 Utot. -231.333202415041 10133 10134 Note: 10135 10136 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10137 10138 Uene: band energy 10139 Ukin: kinetic energy 10140 UH0: electric part of screened Coulomb energy 10141 UH1: difference electron-electron Coulomb energy 10142 Una: neutral atom potential energy 10143 Unl: non-local potential energy 10144 Uxc0: exchange-correlation energy for alpha spin 10145 Uxc1: exchange-correlation energy for beta spin 10146 Ucore: core-core Coulomb energy 10147 Uhub: LDA+U energy 10148 Ucs: constraint energy for spin orientation 10149 Uzs: Zeeman term for spin magnetic moment 10150 Uzo: Zeeman term for orbital magnetic moment 10151 Uef: electric energy by electric field 10152 UvdW: semi-empirical vdW energy 10153 10154 (see also PRB 72, 045121(2005) for the energy contributions) 10155 10156 10157 10158 Chemical potential (Hartree) -0.175781250000 10159 10160*********************************************************** 10161*********************************************************** 10162 SCF history at MD=137 10163*********************************************************** 10164*********************************************************** 10165 10166 SCF= 1 NormRD= 1.000000000000 Uele= -63.898544143468 10167 SCF= 2 NormRD= 0.009995026852 Uele= -63.899237649377 10168 SCF= 3 NormRD= 0.007866798449 Uele= -63.899626672945 10169 SCF= 4 NormRD= 0.003533072968 Uele= -63.900528184559 10170 SCF= 5 NormRD= 0.001052062808 Uele= -63.900113853069 10171 SCF= 6 NormRD= 0.000240844789 Uele= -63.900309602576 10172 SCF= 7 NormRD= 0.000095836629 Uele= -63.900229484879 10173 SCF= 8 NormRD= 0.000034774961 Uele= -63.900244141887 10174 SCF= 9 NormRD= 0.000019351143 Uele= -63.900236019423 10175 SCF= 10 NormRD= 0.000007027284 Uele= -63.900235443927 10176 SCF= 11 NormRD= 0.000001417238 Uele= -63.900230400046 10177 SCF= 12 NormRD= 0.000000495970 Uele= -63.900233580639 10178 SCF= 13 NormRD= 0.000000157246 Uele= -63.900233623777 10179 SCF= 14 NormRD= 0.000000044626 Uele= -63.900233413156 10180 SCF= 15 NormRD= 0.000000015333 Uele= -63.900233370994 10181 SCF= 16 NormRD= 0.000000003423 Uele= -63.900233390066 10182 SCF= 17 NormRD= 0.000000001017 Uele= -63.900233391915 10183 SCF= 18 NormRD= 0.000000000339 Uele= -63.900233391141 10184 10185******************************************************* 10186 Total energy (Hartree) at MD =137 10187******************************************************* 10188 10189 Uele. -63.900233391141 10190 10191 Ukin. 164.884945939328 10192 UH0. -1133.566535198926 10193 UH1. 0.937860712778 10194 Una. -178.679868004493 10195 Unl. 26.561924294357 10196 Uxc0. -32.425526063204 10197 Uxc1. -32.425526063204 10198 Ucore. 953.379517089048 10199 Uhub. 0.000000000000 10200 Ucs. 0.000000000000 10201 Uzs. 0.000000000000 10202 Uzo. 0.000000000000 10203 Uef. 0.000000000000 10204 UvdW 0.000000000000 10205 Utot. -231.333207294317 10206 10207 Note: 10208 10209 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10210 10211 Uene: band energy 10212 Ukin: kinetic energy 10213 UH0: electric part of screened Coulomb energy 10214 UH1: difference electron-electron Coulomb energy 10215 Una: neutral atom potential energy 10216 Unl: non-local potential energy 10217 Uxc0: exchange-correlation energy for alpha spin 10218 Uxc1: exchange-correlation energy for beta spin 10219 Ucore: core-core Coulomb energy 10220 Uhub: LDA+U energy 10221 Ucs: constraint energy for spin orientation 10222 Uzs: Zeeman term for spin magnetic moment 10223 Uzo: Zeeman term for orbital magnetic moment 10224 Uef: electric energy by electric field 10225 UvdW: semi-empirical vdW energy 10226 10227 (see also PRB 72, 045121(2005) for the energy contributions) 10228 10229 10230 10231 Chemical potential (Hartree) -0.175781250000 10232 10233*********************************************************** 10234*********************************************************** 10235 SCF history at MD=138 10236*********************************************************** 10237*********************************************************** 10238 10239 SCF= 1 NormRD= 1.000000000000 Uele= -63.900319909304 10240 SCF= 2 NormRD= 0.014523590116 Uele= -63.901093645397 10241 SCF= 3 NormRD= 0.011409675451 Uele= -63.901435316156 10242 SCF= 4 NormRD= 0.004080421981 Uele= -63.900991825238 10243 SCF= 5 NormRD= 0.001495525112 Uele= -63.901263190995 10244 SCF= 6 NormRD= 0.000393591008 Uele= -63.901752086400 10245 SCF= 7 NormRD= 0.000187173256 Uele= -63.901655215363 10246 SCF= 8 NormRD= 0.000088104533 Uele= -63.901614290904 10247 SCF= 9 NormRD= 0.000020262573 Uele= -63.901640895456 10248 SCF= 10 NormRD= 0.000011705642 Uele= -63.901623298005 10249 SCF= 11 NormRD= 0.000001730733 Uele= -63.901629422194 10250 SCF= 12 NormRD= 0.000000820041 Uele= -63.901631113028 10251 SCF= 13 NormRD= 0.000000267768 Uele= -63.901630557009 10252 SCF= 14 NormRD= 0.000000052374 Uele= -63.901630380605 10253 SCF= 15 NormRD= 0.000000021607 Uele= -63.901630437013 10254 SCF= 16 NormRD= 0.000000006766 Uele= -63.901630449045 10255 SCF= 17 NormRD= 0.000000001920 Uele= -63.901630445211 10256 SCF= 18 NormRD= 0.000000000505 Uele= -63.901630442737 10257 SCF= 19 NormRD= 0.000000000219 Uele= -63.901630443334 10258 10259******************************************************* 10260 Total energy (Hartree) at MD =138 10261******************************************************* 10262 10263 Uele. -63.901630443334 10264 10265 Ukin. 164.886737069870 10266 UH0. -1133.570924762434 10267 UH1. 0.937812291478 10268 Una. -178.681965445059 10269 Unl. 26.561585104244 10270 Uxc0. -32.425767213666 10271 Uxc1. -32.425767213666 10272 Ucore. 953.385079032713 10273 Uhub. 0.000000000000 10274 Ucs. 0.000000000000 10275 Uzs. 0.000000000000 10276 Uzo. 0.000000000000 10277 Uef. 0.000000000000 10278 UvdW 0.000000000000 10279 Utot. -231.333211136522 10280 10281 Note: 10282 10283 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10284 10285 Uene: band energy 10286 Ukin: kinetic energy 10287 UH0: electric part of screened Coulomb energy 10288 UH1: difference electron-electron Coulomb energy 10289 Una: neutral atom potential energy 10290 Unl: non-local potential energy 10291 Uxc0: exchange-correlation energy for alpha spin 10292 Uxc1: exchange-correlation energy for beta spin 10293 Ucore: core-core Coulomb energy 10294 Uhub: LDA+U energy 10295 Ucs: constraint energy for spin orientation 10296 Uzs: Zeeman term for spin magnetic moment 10297 Uzo: Zeeman term for orbital magnetic moment 10298 Uef: electric energy by electric field 10299 UvdW: semi-empirical vdW energy 10300 10301 (see also PRB 72, 045121(2005) for the energy contributions) 10302 10303 10304 10305 Chemical potential (Hartree) -0.175781250000 10306 10307*********************************************************** 10308*********************************************************** 10309 SCF history at MD=139 10310*********************************************************** 10311*********************************************************** 10312 10313 SCF= 1 NormRD= 1.000000000000 Uele= -63.903161061448 10314 SCF= 2 NormRD= 0.006400255708 Uele= -63.902894248869 10315 SCF= 3 NormRD= 0.005035828032 Uele= -63.902671889179 10316 SCF= 4 NormRD= 0.001725222915 Uele= -63.901159110265 10317 SCF= 5 NormRD= 0.000672426550 Uele= -63.901929952370 10318 SCF= 6 NormRD= 0.000257144734 Uele= -63.901874704339 10319 SCF= 7 NormRD= 0.000077748827 Uele= -63.901795432605 10320 SCF= 8 NormRD= 0.000024654023 Uele= -63.901804004487 10321 SCF= 9 NormRD= 0.000018034039 Uele= -63.901821823391 10322 SCF= 10 NormRD= 0.000005169576 Uele= -63.901819696457 10323 SCF= 11 NormRD= 0.000001004053 Uele= -63.901818054916 10324 SCF= 12 NormRD= 0.000000550193 Uele= -63.901817092448 10325 SCF= 13 NormRD= 0.000000108538 Uele= -63.901817320134 10326 SCF= 14 NormRD= 0.000000034021 Uele= -63.901817364159 10327 SCF= 15 NormRD= 0.000000009613 Uele= -63.901817394713 10328 SCF= 16 NormRD= 0.000000002798 Uele= -63.901817388884 10329 SCF= 17 NormRD= 0.000000000596 Uele= -63.901817386810 10330 SCF= 18 NormRD= 0.000000000279 Uele= -63.901817386516 10331 10332******************************************************* 10333 Total energy (Hartree) at MD =139 10334******************************************************* 10335 10336 Uele. -63.901817386516 10337 10338 Ukin. 164.887892002858 10339 UH0. -1133.591800144644 10340 UH1. 0.937824199993 10341 Una. -178.683642120675 10342 Unl. 26.561575990552 10343 Uxc0. -32.425884453005 10344 Uxc1. -32.425884453005 10345 Ucore. 953.406704243781 10346 Uhub. 0.000000000000 10347 Ucs. 0.000000000000 10348 Uzs. 0.000000000000 10349 Uzo. 0.000000000000 10350 Uef. 0.000000000000 10351 UvdW 0.000000000000 10352 Utot. -231.333214734145 10353 10354 Note: 10355 10356 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10357 10358 Uene: band energy 10359 Ukin: kinetic energy 10360 UH0: electric part of screened Coulomb energy 10361 UH1: difference electron-electron Coulomb energy 10362 Una: neutral atom potential energy 10363 Unl: non-local potential energy 10364 Uxc0: exchange-correlation energy for alpha spin 10365 Uxc1: exchange-correlation energy for beta spin 10366 Ucore: core-core Coulomb energy 10367 Uhub: LDA+U energy 10368 Ucs: constraint energy for spin orientation 10369 Uzs: Zeeman term for spin magnetic moment 10370 Uzo: Zeeman term for orbital magnetic moment 10371 Uef: electric energy by electric field 10372 UvdW: semi-empirical vdW energy 10373 10374 (see also PRB 72, 045121(2005) for the energy contributions) 10375 10376 10377 10378 Chemical potential (Hartree) -0.175781250000 10379 10380*********************************************************** 10381*********************************************************** 10382 SCF history at MD=140 10383*********************************************************** 10384*********************************************************** 10385 10386 SCF= 1 NormRD= 1.000000000000 Uele= -63.901370634696 10387 SCF= 2 NormRD= 0.008506649129 Uele= -63.901418415218 10388 SCF= 3 NormRD= 0.006697629975 Uele= -63.901469769348 10389 SCF= 4 NormRD= 0.001831863385 Uele= -63.901504908524 10390 SCF= 5 NormRD= 0.000777721038 Uele= -63.901252659752 10391 SCF= 6 NormRD= 0.000373849550 Uele= -63.901374838858 10392 SCF= 7 NormRD= 0.000091294241 Uele= -63.901362666428 10393 SCF= 8 NormRD= 0.000044863740 Uele= -63.901359749366 10394 SCF= 9 NormRD= 0.000013819848 Uele= -63.901344491093 10395 SCF= 10 NormRD= 0.000005986354 Uele= -63.901350254954 10396 SCF= 11 NormRD= 0.000000951912 Uele= -63.901347811414 10397 SCF= 12 NormRD= 0.000000434963 Uele= -63.901348663078 10398 SCF= 13 NormRD= 0.000000095718 Uele= -63.901348521002 10399 SCF= 14 NormRD= 0.000000032128 Uele= -63.901348486272 10400 SCF= 15 NormRD= 0.000000009335 Uele= -63.901348493649 10401 SCF= 16 NormRD= 0.000000003619 Uele= -63.901348495382 10402 SCF= 17 NormRD= 0.000000000834 Uele= -63.901348493369 10403 SCF= 18 NormRD= 0.000000000210 Uele= -63.901348494167 10404 10405******************************************************* 10406 Total energy (Hartree) at MD =140 10407******************************************************* 10408 10409 Uele. -63.901348494167 10410 10411 Ukin. 164.888463718282 10412 UH0. -1133.609868183312 10413 UH1. 0.937853354358 10414 Una. -178.684677952381 10415 Unl. 26.561713742681 10416 Uxc0. -32.425919239620 10417 Uxc1. -32.425919239620 10418 Ucore. 953.425134492767 10419 Uhub. 0.000000000000 10420 Ucs. 0.000000000000 10421 Uzs. 0.000000000000 10422 Uzo. 0.000000000000 10423 Uef. 0.000000000000 10424 UvdW 0.000000000000 10425 Utot. -231.333219306847 10426 10427 Note: 10428 10429 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10430 10431 Uene: band energy 10432 Ukin: kinetic energy 10433 UH0: electric part of screened Coulomb energy 10434 UH1: difference electron-electron Coulomb energy 10435 Una: neutral atom potential energy 10436 Unl: non-local potential energy 10437 Uxc0: exchange-correlation energy for alpha spin 10438 Uxc1: exchange-correlation energy for beta spin 10439 Ucore: core-core Coulomb energy 10440 Uhub: LDA+U energy 10441 Ucs: constraint energy for spin orientation 10442 Uzs: Zeeman term for spin magnetic moment 10443 Uzo: Zeeman term for orbital magnetic moment 10444 Uef: electric energy by electric field 10445 UvdW: semi-empirical vdW energy 10446 10447 (see also PRB 72, 045121(2005) for the energy contributions) 10448 10449 10450 10451 Chemical potential (Hartree) -0.175781250000 10452 10453*********************************************************** 10454*********************************************************** 10455 SCF history at MD=141 10456*********************************************************** 10457*********************************************************** 10458 10459 SCF= 1 NormRD= 1.000000000000 Uele= -63.900265982452 10460 SCF= 2 NormRD= 0.018680101669 Uele= -63.900373584646 10461 SCF= 3 NormRD= 0.014685413996 Uele= -63.900511153458 10462 SCF= 4 NormRD= 0.003222716932 Uele= -63.901808640390 10463 SCF= 5 NormRD= 0.001590607386 Uele= -63.900765868112 10464 SCF= 6 NormRD= 0.000565930698 Uele= -63.901179964260 10465 SCF= 7 NormRD= 0.000125521013 Uele= -63.901321330977 10466 SCF= 8 NormRD= 0.000061845837 Uele= -63.901252958136 10467 SCF= 9 NormRD= 0.000036167774 Uele= -63.901220346761 10468 SCF= 10 NormRD= 0.000010621447 Uele= -63.901227745007 10469 SCF= 11 NormRD= 0.000002095424 Uele= -63.901233565702 10470 SCF= 12 NormRD= 0.000000978395 Uele= -63.901235373968 10471 SCF= 13 NormRD= 0.000000265309 Uele= -63.901234464755 10472 SCF= 14 NormRD= 0.000000080512 Uele= -63.901234396497 10473 SCF= 15 NormRD= 0.000000027057 Uele= -63.901234382937 10474 SCF= 16 NormRD= 0.000000009239 Uele= -63.901234404380 10475 SCF= 17 NormRD= 0.000000001691 Uele= -63.901234404395 10476 10477******************************************************* 10478 Total energy (Hartree) at MD =141 10479******************************************************* 10480 10481 Uele. -63.901234404395 10482 10483 Ukin. 164.889027456067 10484 UH0. -1133.707893318335 10485 UH1. 0.937852419297 10486 Una. -178.685414712825 10487 Unl. 26.561679255944 10488 Uxc0. -32.425937378804 10489 Uxc1. -32.425937378804 10490 Ucore. 953.523401409416 10491 Uhub. 0.000000000000 10492 Ucs. 0.000000000000 10493 Uzs. 0.000000000000 10494 Uzo. 0.000000000000 10495 Uef. 0.000000000000 10496 UvdW 0.000000000000 10497 Utot. -231.333222248043 10498 10499 Note: 10500 10501 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10502 10503 Uene: band energy 10504 Ukin: kinetic energy 10505 UH0: electric part of screened Coulomb energy 10506 UH1: difference electron-electron Coulomb energy 10507 Una: neutral atom potential energy 10508 Unl: non-local potential energy 10509 Uxc0: exchange-correlation energy for alpha spin 10510 Uxc1: exchange-correlation energy for beta spin 10511 Ucore: core-core Coulomb energy 10512 Uhub: LDA+U energy 10513 Ucs: constraint energy for spin orientation 10514 Uzs: Zeeman term for spin magnetic moment 10515 Uzo: Zeeman term for orbital magnetic moment 10516 Uef: electric energy by electric field 10517 UvdW: semi-empirical vdW energy 10518 10519 (see also PRB 72, 045121(2005) for the energy contributions) 10520 10521 10522 10523 Chemical potential (Hartree) -0.175781250000 10524 10525*********************************************************** 10526*********************************************************** 10527 SCF history at MD=142 10528*********************************************************** 10529*********************************************************** 10530 10531 SCF= 1 NormRD= 1.000000000000 Uele= -63.900439594342 10532 SCF= 2 NormRD= 0.011751862911 Uele= -63.900259091296 10533 SCF= 3 NormRD= 0.009230222215 Uele= -63.900234304966 10534 SCF= 4 NormRD= 0.002926568649 Uele= -63.902108474345 10535 SCF= 5 NormRD= 0.000674786089 Uele= -63.900568929396 10536 SCF= 6 NormRD= 0.000603596663 Uele= -63.900465473302 10537 SCF= 7 NormRD= 0.000136263802 Uele= -63.900461047155 10538 SCF= 8 NormRD= 0.000023075641 Uele= -63.900508501391 10539 SCF= 9 NormRD= 0.000019379506 Uele= -63.900513280891 10540 SCF= 10 NormRD= 0.000010595904 Uele= -63.900502100977 10541 SCF= 11 NormRD= 0.000001760467 Uele= -63.900503403674 10542 SCF= 12 NormRD= 0.000000981656 Uele= -63.900504845778 10543 SCF= 13 NormRD= 0.000000146952 Uele= -63.900504565079 10544 SCF= 14 NormRD= 0.000000056486 Uele= -63.900504524373 10545 SCF= 15 NormRD= 0.000000014252 Uele= -63.900504512659 10546 SCF= 16 NormRD= 0.000000004835 Uele= -63.900504504654 10547 SCF= 17 NormRD= 0.000000000967 Uele= -63.900504508948 10548 SCF= 18 NormRD= 0.000000000477 Uele= -63.900504508198 10549 10550******************************************************* 10551 Total energy (Hartree) at MD =142 10552******************************************************* 10553 10554 Uele. -63.900504508198 10555 10556 Ukin. 164.888337035046 10557 UH0. -1133.663563402892 10558 UH1. 0.937911207790 10559 Una. -178.685023182342 10560 Unl. 26.561789957837 10561 Uxc0. -32.425851025424 10562 Uxc1. -32.425851025424 10563 Ucore. 953.479023352383 10564 Uhub. 0.000000000000 10565 Ucs. 0.000000000000 10566 Uzs. 0.000000000000 10567 Uzo. 0.000000000000 10568 Uef. 0.000000000000 10569 UvdW 0.000000000000 10570 Utot. -231.333227083025 10571 10572 Note: 10573 10574 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10575 10576 Uene: band energy 10577 Ukin: kinetic energy 10578 UH0: electric part of screened Coulomb energy 10579 UH1: difference electron-electron Coulomb energy 10580 Una: neutral atom potential energy 10581 Unl: non-local potential energy 10582 Uxc0: exchange-correlation energy for alpha spin 10583 Uxc1: exchange-correlation energy for beta spin 10584 Ucore: core-core Coulomb energy 10585 Uhub: LDA+U energy 10586 Ucs: constraint energy for spin orientation 10587 Uzs: Zeeman term for spin magnetic moment 10588 Uzo: Zeeman term for orbital magnetic moment 10589 Uef: electric energy by electric field 10590 UvdW: semi-empirical vdW energy 10591 10592 (see also PRB 72, 045121(2005) for the energy contributions) 10593 10594 10595 10596 Chemical potential (Hartree) -0.175781250000 10597 10598*********************************************************** 10599*********************************************************** 10600 SCF history at MD=143 10601*********************************************************** 10602*********************************************************** 10603 10604 SCF= 1 NormRD= 1.000000000000 Uele= -63.900917189495 10605 SCF= 2 NormRD= 0.006339022590 Uele= -63.900681534380 10606 SCF= 3 NormRD= 0.004998563815 Uele= -63.900561542974 10607 SCF= 4 NormRD= 0.001753274977 Uele= -63.900275902116 10608 SCF= 5 NormRD= 0.000634767321 Uele= -63.900064009150 10609 SCF= 6 NormRD= 0.000189172475 Uele= -63.900093613260 10610 SCF= 7 NormRD= 0.000085610171 Uele= -63.900057500326 10611 SCF= 8 NormRD= 0.000037130392 Uele= -63.900096907162 10612 SCF= 9 NormRD= 0.000008779561 Uele= -63.900089794819 10613 SCF= 10 NormRD= 0.000004932430 Uele= -63.900085123631 10614 SCF= 11 NormRD= 0.000000571765 Uele= -63.900086592146 10615 SCF= 12 NormRD= 0.000000306055 Uele= -63.900086874497 10616 SCF= 13 NormRD= 0.000000060022 Uele= -63.900086892647 10617 SCF= 14 NormRD= 0.000000024036 Uele= -63.900086837633 10618 SCF= 15 NormRD= 0.000000006425 Uele= -63.900086847320 10619 SCF= 16 NormRD= 0.000000002091 Uele= -63.900086852981 10620 SCF= 17 NormRD= 0.000000000373 Uele= -63.900086850933 10621 SCF= 18 NormRD= 0.000000000166 Uele= -63.900086850539 10622 10623******************************************************* 10624 Total energy (Hartree) at MD =143 10625******************************************************* 10626 10627 Uele. -63.900086850539 10628 10629 Ukin. 164.887546267535 10630 UH0. -1133.547816580379 10631 UH1. 0.937925438640 10632 Una. -178.684038342965 10633 Unl. 26.561845334102 10634 Uxc0. -32.425751758432 10635 Uxc1. -32.425751758432 10636 Ucore. 953.362811077103 10637 Uhub. 0.000000000000 10638 Ucs. 0.000000000000 10639 Uzs. 0.000000000000 10640 Uzo. 0.000000000000 10641 Uef. 0.000000000000 10642 UvdW 0.000000000000 10643 Utot. -231.333230322827 10644 10645 Note: 10646 10647 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10648 10649 Uene: band energy 10650 Ukin: kinetic energy 10651 UH0: electric part of screened Coulomb energy 10652 UH1: difference electron-electron Coulomb energy 10653 Una: neutral atom potential energy 10654 Unl: non-local potential energy 10655 Uxc0: exchange-correlation energy for alpha spin 10656 Uxc1: exchange-correlation energy for beta spin 10657 Ucore: core-core Coulomb energy 10658 Uhub: LDA+U energy 10659 Ucs: constraint energy for spin orientation 10660 Uzs: Zeeman term for spin magnetic moment 10661 Uzo: Zeeman term for orbital magnetic moment 10662 Uef: electric energy by electric field 10663 UvdW: semi-empirical vdW energy 10664 10665 (see also PRB 72, 045121(2005) for the energy contributions) 10666 10667 10668 10669 Chemical potential (Hartree) -0.175781250000 10670 10671*********************************************************** 10672*********************************************************** 10673 SCF history at MD=144 10674*********************************************************** 10675*********************************************************** 10676 10677 SCF= 1 NormRD= 1.000000000000 Uele= -63.898801181244 10678 SCF= 2 NormRD= 0.004768224339 Uele= -63.898979369253 10679 SCF= 3 NormRD= 0.003760987435 Uele= -63.899056729565 10680 SCF= 4 NormRD= 0.001804857633 Uele= -63.899184200829 10681 SCF= 5 NormRD= 0.000552448848 Uele= -63.899273361793 10682 SCF= 6 NormRD= 0.000169298504 Uele= -63.899083756059 10683 SCF= 7 NormRD= 0.000055194460 Uele= -63.899155780952 10684 SCF= 8 NormRD= 0.000020884524 Uele= -63.899132593583 10685 SCF= 9 NormRD= 0.000012843428 Uele= -63.899135551684 10686 SCF= 10 NormRD= 0.000002898927 Uele= -63.899133679893 10687 SCF= 11 NormRD= 0.000000889803 Uele= -63.899133538486 10688 SCF= 12 NormRD= 0.000000331611 Uele= -63.899133869207 10689 SCF= 13 NormRD= 0.000000071424 Uele= -63.899133835739 10690 SCF= 14 NormRD= 0.000000019304 Uele= -63.899133865036 10691 SCF= 15 NormRD= 0.000000007111 Uele= -63.899133837830 10692 SCF= 16 NormRD= 0.000000001865 Uele= -63.899133833729 10693 SCF= 17 NormRD= 0.000000000377 Uele= -63.899133839295 10694 SCF= 18 NormRD= 0.000000000159 Uele= -63.899133839056 10695 10696******************************************************* 10697 Total energy (Hartree) at MD =144 10698******************************************************* 10699 10700 Uele. -63.899133839056 10701 10702 Ukin. 164.885837362851 10703 UH0. -1133.510607995533 10704 UH1. 0.937933747225 10705 Una. -178.682067335804 10706 Unl. 26.562102872704 10707 Uxc0. -32.425556490535 10708 Uxc1. -32.425556490535 10709 Ucore. 953.324681483159 10710 Uhub. 0.000000000000 10711 Ucs. 0.000000000000 10712 Uzs. 0.000000000000 10713 Uzo. 0.000000000000 10714 Uef. 0.000000000000 10715 UvdW 0.000000000000 10716 Utot. -231.333232846468 10717 10718 Note: 10719 10720 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10721 10722 Uene: band energy 10723 Ukin: kinetic energy 10724 UH0: electric part of screened Coulomb energy 10725 UH1: difference electron-electron Coulomb energy 10726 Una: neutral atom potential energy 10727 Unl: non-local potential energy 10728 Uxc0: exchange-correlation energy for alpha spin 10729 Uxc1: exchange-correlation energy for beta spin 10730 Ucore: core-core Coulomb energy 10731 Uhub: LDA+U energy 10732 Ucs: constraint energy for spin orientation 10733 Uzs: Zeeman term for spin magnetic moment 10734 Uzo: Zeeman term for orbital magnetic moment 10735 Uef: electric energy by electric field 10736 UvdW: semi-empirical vdW energy 10737 10738 (see also PRB 72, 045121(2005) for the energy contributions) 10739 10740 10741 10742 Chemical potential (Hartree) -0.175781250000 10743 10744*********************************************************** 10745*********************************************************** 10746 SCF history at MD=145 10747*********************************************************** 10748*********************************************************** 10749 10750 SCF= 1 NormRD= 1.000000000000 Uele= -63.898115591114 10751 SCF= 2 NormRD= 0.010386771048 Uele= -63.898152153348 10752 SCF= 3 NormRD= 0.008199687878 Uele= -63.898087945705 10753 SCF= 4 NormRD= 0.002856736943 Uele= -63.896270219522 10754 SCF= 5 NormRD= 0.001002656768 Uele= -63.897391122024 10755 SCF= 6 NormRD= 0.000315757766 Uele= -63.897387957942 10756 SCF= 7 NormRD= 0.000095391361 Uele= -63.897356396056 10757 SCF= 8 NormRD= 0.000020019877 Uele= -63.897334945755 10758 SCF= 9 NormRD= 0.000011529452 Uele= -63.897345789597 10759 SCF= 10 NormRD= 0.000003891310 Uele= -63.897342069410 10760 SCF= 11 NormRD= 0.000002039481 Uele= -63.897340552904 10761 SCF= 12 NormRD= 0.000000542459 Uele= -63.897341101755 10762 SCF= 13 NormRD= 0.000000133413 Uele= -63.897341326897 10763 SCF= 14 NormRD= 0.000000045573 Uele= -63.897341238245 10764 SCF= 15 NormRD= 0.000000011990 Uele= -63.897341241227 10765 SCF= 16 NormRD= 0.000000004305 Uele= -63.897341243477 10766 SCF= 17 NormRD= 0.000000000680 Uele= -63.897341247984 10767 SCF= 18 NormRD= 0.000000000219 Uele= -63.897341246748 10768 SCF= 19 NormRD= 0.000000000087 Uele= -63.897341246623 10769 10770******************************************************* 10771 Total energy (Hartree) at MD =145 10772******************************************************* 10773 10774 Uele. -63.897341246623 10775 10776 Ukin. 164.883193321709 10777 UH0. -1133.469016979418 10778 UH1. 0.937972843403 10779 Una. -178.679085918975 10780 Unl. 26.562489621262 10781 Uxc0. -32.425223590714 10782 Uxc1. -32.425223590714 10783 Ucore. 953.281656220471 10784 Uhub. 0.000000000000 10785 Ucs. 0.000000000000 10786 Uzs. 0.000000000000 10787 Uzo. 0.000000000000 10788 Uef. 0.000000000000 10789 UvdW 0.000000000000 10790 Utot. -231.333238072977 10791 10792 Note: 10793 10794 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10795 10796 Uene: band energy 10797 Ukin: kinetic energy 10798 UH0: electric part of screened Coulomb energy 10799 UH1: difference electron-electron Coulomb energy 10800 Una: neutral atom potential energy 10801 Unl: non-local potential energy 10802 Uxc0: exchange-correlation energy for alpha spin 10803 Uxc1: exchange-correlation energy for beta spin 10804 Ucore: core-core Coulomb energy 10805 Uhub: LDA+U energy 10806 Ucs: constraint energy for spin orientation 10807 Uzs: Zeeman term for spin magnetic moment 10808 Uzo: Zeeman term for orbital magnetic moment 10809 Uef: electric energy by electric field 10810 UvdW: semi-empirical vdW energy 10811 10812 (see also PRB 72, 045121(2005) for the energy contributions) 10813 10814 10815 10816 Chemical potential (Hartree) -0.175781250000 10817 10818*********************************************************** 10819*********************************************************** 10820 SCF history at MD=146 10821*********************************************************** 10822*********************************************************** 10823 10824 SCF= 1 NormRD= 1.000000000000 Uele= -63.896109473629 10825 SCF= 2 NormRD= 0.005309945618 Uele= -63.895863348615 10826 SCF= 3 NormRD= 0.004185337578 Uele= -63.895689174373 10827 SCF= 4 NormRD= 0.001366891422 Uele= -63.895062931905 10828 SCF= 5 NormRD= 0.000500319766 Uele= -63.895044337307 10829 SCF= 6 NormRD= 0.000195304141 Uele= -63.894897308314 10830 SCF= 7 NormRD= 0.000060100595 Uele= -63.894973977815 10831 SCF= 8 NormRD= 0.000029719490 Uele= -63.894948246618 10832 SCF= 9 NormRD= 0.000007953063 Uele= -63.894950099413 10833 SCF= 10 NormRD= 0.000004269765 Uele= -63.894949673033 10834 SCF= 11 NormRD= 0.000000630044 Uele= -63.894949849523 10835 SCF= 12 NormRD= 0.000000281310 Uele= -63.894950197149 10836 SCF= 13 NormRD= 0.000000071963 Uele= -63.894949938701 10837 SCF= 14 NormRD= 0.000000021998 Uele= -63.894949964750 10838 SCF= 15 NormRD= 0.000000006881 Uele= -63.894949983169 10839 SCF= 16 NormRD= 0.000000002633 Uele= -63.894949981724 10840 SCF= 17 NormRD= 0.000000000353 Uele= -63.894949979441 10841 SCF= 18 NormRD= 0.000000000123 Uele= -63.894949979407 10842 10843******************************************************* 10844 Total energy (Hartree) at MD =146 10845******************************************************* 10846 10847 Uele. -63.894949979407 10848 10849 Ukin. 164.880831173876 10850 UH0. -1133.450197580760 10851 UH1. 0.938055999655 10852 Una. -178.676532686464 10853 Unl. 26.562825861644 10854 Uxc0. -32.424900449075 10855 Uxc1. -32.424900449075 10856 Ucore. 953.261573628761 10857 Uhub. 0.000000000000 10858 Ucs. 0.000000000000 10859 Uzs. 0.000000000000 10860 Uzo. 0.000000000000 10861 Uef. 0.000000000000 10862 UvdW 0.000000000000 10863 Utot. -231.333244501438 10864 10865 Note: 10866 10867 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10868 10869 Uene: band energy 10870 Ukin: kinetic energy 10871 UH0: electric part of screened Coulomb energy 10872 UH1: difference electron-electron Coulomb energy 10873 Una: neutral atom potential energy 10874 Unl: non-local potential energy 10875 Uxc0: exchange-correlation energy for alpha spin 10876 Uxc1: exchange-correlation energy for beta spin 10877 Ucore: core-core Coulomb energy 10878 Uhub: LDA+U energy 10879 Ucs: constraint energy for spin orientation 10880 Uzs: Zeeman term for spin magnetic moment 10881 Uzo: Zeeman term for orbital magnetic moment 10882 Uef: electric energy by electric field 10883 UvdW: semi-empirical vdW energy 10884 10885 (see also PRB 72, 045121(2005) for the energy contributions) 10886 10887 10888 10889 Chemical potential (Hartree) -0.175781250000 10890 10891*********************************************************** 10892*********************************************************** 10893 SCF history at MD=147 10894*********************************************************** 10895*********************************************************** 10896 10897 SCF= 1 NormRD= 1.000000000000 Uele= -63.891794896622 10898 SCF= 2 NormRD= 0.017836995490 Uele= -63.891025931126 10899 SCF= 3 NormRD= 0.014063426887 Uele= -63.890623026655 10900 SCF= 4 NormRD= 0.003695700963 Uele= -63.891602406010 10901 SCF= 5 NormRD= 0.001677930285 Uele= -63.890513969109 10902 SCF= 6 NormRD= 0.000644639404 Uele= -63.889727768277 10903 SCF= 7 NormRD= 0.000208765637 Uele= -63.889773251848 10904 SCF= 8 NormRD= 0.000079174737 Uele= -63.889803832355 10905 SCF= 9 NormRD= 0.000036989990 Uele= -63.889844108791 10906 SCF= 10 NormRD= 0.000011947742 Uele= -63.889840086184 10907 SCF= 11 NormRD= 0.000001770703 Uele= -63.889832471742 10908 SCF= 12 NormRD= 0.000001236779 Uele= -63.889833655886 10909 SCF= 13 NormRD= 0.000000217564 Uele= -63.889832975215 10910 SCF= 14 NormRD= 0.000000080741 Uele= -63.889833041143 10911 SCF= 15 NormRD= 0.000000022723 Uele= -63.889833092514 10912 SCF= 16 NormRD= 0.000000006842 Uele= -63.889833083178 10913 SCF= 17 NormRD= 0.000000001184 Uele= -63.889833075289 10914 SCF= 18 NormRD= 0.000000000468 Uele= -63.889833076115 10915 10916******************************************************* 10917 Total energy (Hartree) at MD =147 10918******************************************************* 10919 10920 Uele. -63.889833076115 10921 10922 Ukin. 164.876644233187 10923 UH0. -1133.375800138633 10924 UH1. 0.938324876147 10925 Una. -178.673000286469 10926 Unl. 26.563529238431 10927 Uxc0. -32.424332046555 10928 Uxc1. -32.424332046555 10929 Ucore. 953.185711106501 10930 Uhub. 0.000000000000 10931 Ucs. 0.000000000000 10932 Uzs. 0.000000000000 10933 Uzo. 0.000000000000 10934 Uef. 0.000000000000 10935 UvdW 0.000000000000 10936 Utot. -231.333255063945 10937 10938 Note: 10939 10940 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 10941 10942 Uene: band energy 10943 Ukin: kinetic energy 10944 UH0: electric part of screened Coulomb energy 10945 UH1: difference electron-electron Coulomb energy 10946 Una: neutral atom potential energy 10947 Unl: non-local potential energy 10948 Uxc0: exchange-correlation energy for alpha spin 10949 Uxc1: exchange-correlation energy for beta spin 10950 Ucore: core-core Coulomb energy 10951 Uhub: LDA+U energy 10952 Ucs: constraint energy for spin orientation 10953 Uzs: Zeeman term for spin magnetic moment 10954 Uzo: Zeeman term for orbital magnetic moment 10955 Uef: electric energy by electric field 10956 UvdW: semi-empirical vdW energy 10957 10958 (see also PRB 72, 045121(2005) for the energy contributions) 10959 10960 10961 10962 Chemical potential (Hartree) -0.175781250000 10963 10964*********************************************************** 10965*********************************************************** 10966 SCF history at MD=148 10967*********************************************************** 10968*********************************************************** 10969 10970 SCF= 1 NormRD= 1.000000000000 Uele= -63.886449068986 10971 SCF= 2 NormRD= 0.019169424483 Uele= -63.887152456091 10972 SCF= 3 NormRD= 0.015103643814 Uele= -63.887718854940 10973 SCF= 4 NormRD= 0.004122215524 Uele= -63.890235148123 10974 SCF= 5 NormRD= 0.001554434028 Uele= -63.889586012598 10975 SCF= 6 NormRD= 0.000564910798 Uele= -63.890411839252 10976 SCF= 7 NormRD= 0.000235027177 Uele= -63.890365735529 10977 SCF= 8 NormRD= 0.000101244462 Uele= -63.890352003324 10978 SCF= 9 NormRD= 0.000028254233 Uele= -63.890332821597 10979 SCF= 10 NormRD= 0.000011828132 Uele= -63.890325079955 10980 SCF= 11 NormRD= 0.000002017132 Uele= -63.890338489637 10981 SCF= 12 NormRD= 0.000001329362 Uele= -63.890337420351 10982 SCF= 13 NormRD= 0.000000266978 Uele= -63.890337150953 10983 SCF= 14 NormRD= 0.000000090064 Uele= -63.890337117245 10984 SCF= 15 NormRD= 0.000000032261 Uele= -63.890337156499 10985 SCF= 16 NormRD= 0.000000007227 Uele= -63.890337157369 10986 10987******************************************************* 10988 Total energy (Hartree) at MD =148 10989******************************************************* 10990 10991 Uele. -63.890337157369 10992 10993 Ukin. 164.875053776831 10994 UH0. -1133.341267070556 10995 UH1. 0.938457412737 10996 Una. -178.671617276017 10997 Unl. 26.563495342855 10998 Uxc0. -32.424055798262 10999 Uxc1. -32.424055798262 11000 Ucore. 953.150727564067 11001 Uhub. 0.000000000000 11002 Ucs. 0.000000000000 11003 Uzs. 0.000000000000 11004 Uzo. 0.000000000000 11005 Uef. 0.000000000000 11006 UvdW 0.000000000000 11007 Utot. -231.333261846607 11008 11009 Note: 11010 11011 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11012 11013 Uene: band energy 11014 Ukin: kinetic energy 11015 UH0: electric part of screened Coulomb energy 11016 UH1: difference electron-electron Coulomb energy 11017 Una: neutral atom potential energy 11018 Unl: non-local potential energy 11019 Uxc0: exchange-correlation energy for alpha spin 11020 Uxc1: exchange-correlation energy for beta spin 11021 Ucore: core-core Coulomb energy 11022 Uhub: LDA+U energy 11023 Ucs: constraint energy for spin orientation 11024 Uzs: Zeeman term for spin magnetic moment 11025 Uzo: Zeeman term for orbital magnetic moment 11026 Uef: electric energy by electric field 11027 UvdW: semi-empirical vdW energy 11028 11029 (see also PRB 72, 045121(2005) for the energy contributions) 11030 11031 11032 11033 Chemical potential (Hartree) -0.175781250000 11034 11035*********************************************************** 11036*********************************************************** 11037 SCF history at MD=149 11038*********************************************************** 11039*********************************************************** 11040 11041 SCF= 1 NormRD= 1.000000000000 Uele= -63.893944059331 11042 SCF= 2 NormRD= 0.014824832812 Uele= -63.894028907271 11043 SCF= 3 NormRD= 0.011742141101 Uele= -63.894080844952 11044 SCF= 4 NormRD= 0.003147398185 Uele= -63.894291313400 11045 SCF= 5 NormRD= 0.001067895059 Uele= -63.894791279685 11046 SCF= 6 NormRD= 0.000377743320 Uele= -63.894431892949 11047 SCF= 7 NormRD= 0.000165966581 Uele= -63.894628832420 11048 SCF= 8 NormRD= 0.000072067939 Uele= -63.894572670381 11049 SCF= 9 NormRD= 0.000022510026 Uele= -63.894572584125 11050 SCF= 10 NormRD= 0.000008037486 Uele= -63.894585090249 11051 SCF= 11 NormRD= 0.000001530034 Uele= -63.894582054963 11052 SCF= 12 NormRD= 0.000000578254 Uele= -63.894580476450 11053 SCF= 13 NormRD= 0.000000186291 Uele= -63.894581358992 11054 SCF= 14 NormRD= 0.000000046864 Uele= -63.894581335215 11055 SCF= 15 NormRD= 0.000000012138 Uele= -63.894581266864 11056 SCF= 16 NormRD= 0.000000005547 Uele= -63.894581272033 11057 SCF= 17 NormRD= 0.000000001444 Uele= -63.894581276648 11058 SCF= 18 NormRD= 0.000000000347 Uele= -63.894581276478 11059 11060******************************************************* 11061 Total energy (Hartree) at MD =149 11062******************************************************* 11063 11064 Uele. -63.894581276478 11065 11066 Ukin. 164.874873925371 11067 UH0. -1133.315164561480 11068 UH1. 0.938516267765 11069 Una. -178.672166357206 11070 Unl. 26.563476938662 11071 Uxc0. -32.424019576393 11072 Uxc1. -32.424019576393 11073 Ucore. 953.125232438072 11074 Uhub. 0.000000000000 11075 Ucs. 0.000000000000 11076 Uzs. 0.000000000000 11077 Uzo. 0.000000000000 11078 Uef. 0.000000000000 11079 UvdW 0.000000000000 11080 Utot. -231.333270501603 11081 11082 Note: 11083 11084 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11085 11086 Uene: band energy 11087 Ukin: kinetic energy 11088 UH0: electric part of screened Coulomb energy 11089 UH1: difference electron-electron Coulomb energy 11090 Una: neutral atom potential energy 11091 Unl: non-local potential energy 11092 Uxc0: exchange-correlation energy for alpha spin 11093 Uxc1: exchange-correlation energy for beta spin 11094 Ucore: core-core Coulomb energy 11095 Uhub: LDA+U energy 11096 Ucs: constraint energy for spin orientation 11097 Uzs: Zeeman term for spin magnetic moment 11098 Uzo: Zeeman term for orbital magnetic moment 11099 Uef: electric energy by electric field 11100 UvdW: semi-empirical vdW energy 11101 11102 (see also PRB 72, 045121(2005) for the energy contributions) 11103 11104 11105 11106 Chemical potential (Hartree) -0.175781250000 11107 11108*********************************************************** 11109*********************************************************** 11110 SCF history at MD=150 11111*********************************************************** 11112*********************************************************** 11113 11114 SCF= 1 NormRD= 1.000000000000 Uele= -63.896151164455 11115 SCF= 2 NormRD= 0.009992851698 Uele= -63.896240505881 11116 SCF= 3 NormRD= 0.007866174450 Uele= -63.896212161971 11117 SCF= 4 NormRD= 0.002915965957 Uele= -63.894907850955 11118 SCF= 5 NormRD= 0.000807101987 Uele= -63.895777858741 11119 SCF= 6 NormRD= 0.000389152932 Uele= -63.895691048477 11120 SCF= 7 NormRD= 0.000131064367 Uele= -63.895709923806 11121 SCF= 8 NormRD= 0.000043268684 Uele= -63.895670351590 11122 SCF= 9 NormRD= 0.000017121971 Uele= -63.895670754911 11123 SCF= 10 NormRD= 0.000006202258 Uele= -63.895683947531 11124 SCF= 11 NormRD= 0.000001133823 Uele= -63.895678543093 11125 SCF= 12 NormRD= 0.000000469621 Uele= -63.895677503307 11126 SCF= 13 NormRD= 0.000000127403 Uele= -63.895678261950 11127 SCF= 14 NormRD= 0.000000025869 Uele= -63.895678270831 11128 SCF= 15 NormRD= 0.000000007849 Uele= -63.895678223762 11129 SCF= 16 NormRD= 0.000000003112 Uele= -63.895678231252 11130 SCF= 17 NormRD= 0.000000000777 Uele= -63.895678233550 11131 SCF= 18 NormRD= 0.000000000260 Uele= -63.895678233045 11132 11133******************************************************* 11134 Total energy (Hartree) at MD =150 11135******************************************************* 11136 11137 Uele. -63.895678233045 11138 11139 Ukin. 164.871540984067 11140 UH0. -1133.247794323485 11141 UH1. 0.938634276811 11142 Una. -178.668698885910 11143 Unl. 26.563818919580 11144 Uxc0. -32.423580744092 11145 Uxc1. -32.423580744092 11146 Ucore. 953.056379562804 11147 Uhub. 0.000000000000 11148 Ucs. 0.000000000000 11149 Uzs. 0.000000000000 11150 Uzo. 0.000000000000 11151 Uef. 0.000000000000 11152 UvdW 0.000000000000 11153 Utot. -231.333280954316 11154 11155 Note: 11156 11157 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11158 11159 Uene: band energy 11160 Ukin: kinetic energy 11161 UH0: electric part of screened Coulomb energy 11162 UH1: difference electron-electron Coulomb energy 11163 Una: neutral atom potential energy 11164 Unl: non-local potential energy 11165 Uxc0: exchange-correlation energy for alpha spin 11166 Uxc1: exchange-correlation energy for beta spin 11167 Ucore: core-core Coulomb energy 11168 Uhub: LDA+U energy 11169 Ucs: constraint energy for spin orientation 11170 Uzs: Zeeman term for spin magnetic moment 11171 Uzo: Zeeman term for orbital magnetic moment 11172 Uef: electric energy by electric field 11173 UvdW: semi-empirical vdW energy 11174 11175 (see also PRB 72, 045121(2005) for the energy contributions) 11176 11177 11178 11179 Chemical potential (Hartree) -0.175781250000 11180 11181*********************************************************** 11182*********************************************************** 11183 SCF history at MD=151 11184*********************************************************** 11185*********************************************************** 11186 11187 SCF= 1 NormRD= 1.000000000000 Uele= -63.893487209628 11188 SCF= 2 NormRD= 0.028208390117 Uele= -63.893565057153 11189 SCF= 3 NormRD= 0.022210717601 Uele= -63.893704839329 11190 SCF= 4 NormRD= 0.006123510855 Uele= -63.893993428852 11191 SCF= 5 NormRD= 0.002779720664 Uele= -63.894551495863 11192 SCF= 6 NormRD= 0.000843643866 Uele= -63.894868947871 11193 SCF= 7 NormRD= 0.000376393742 Uele= -63.894309533183 11194 SCF= 8 NormRD= 0.000096332096 Uele= -63.894513220084 11195 SCF= 9 NormRD= 0.000048253842 Uele= -63.894591586656 11196 SCF= 10 NormRD= 0.000012333541 Uele= -63.894584193783 11197 SCF= 11 NormRD= 0.000003439261 Uele= -63.894565913978 11198 SCF= 12 NormRD= 0.000001413834 Uele= -63.894563843958 11199 SCF= 13 NormRD= 0.000000385238 Uele= -63.894565938220 11200 SCF= 14 NormRD= 0.000000105238 Uele= -63.894566010493 11201 SCF= 15 NormRD= 0.000000038348 Uele= -63.894565935463 11202 SCF= 16 NormRD= 0.000000010679 Uele= -63.894565914596 11203 SCF= 17 NormRD= 0.000000002249 Uele= -63.894565922335 11204 SCF= 18 NormRD= 0.000000000886 Uele= -63.894565924639 11205 SCF= 19 NormRD= 0.000000000281 Uele= -63.894565924506 11206 11207******************************************************* 11208 Total energy (Hartree) at MD =151 11209******************************************************* 11210 11211 Uele. -63.894565924506 11212 11213 Ukin. 164.857820344801 11214 UH0. -1133.029671949785 11215 UH1. 0.938993006385 11216 Una. -178.653158128579 11217 Unl. 26.565310187294 11218 Uxc0. -32.421823406682 11219 Uxc1. -32.421823406682 11220 Ucore. 952.831046163690 11221 Uhub. 0.000000000000 11222 Ucs. 0.000000000000 11223 Uzs. 0.000000000000 11224 Uzo. 0.000000000000 11225 Uef. 0.000000000000 11226 UvdW 0.000000000000 11227 Utot. -231.333307189557 11228 11229 Note: 11230 11231 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11232 11233 Uene: band energy 11234 Ukin: kinetic energy 11235 UH0: electric part of screened Coulomb energy 11236 UH1: difference electron-electron Coulomb energy 11237 Una: neutral atom potential energy 11238 Unl: non-local potential energy 11239 Uxc0: exchange-correlation energy for alpha spin 11240 Uxc1: exchange-correlation energy for beta spin 11241 Ucore: core-core Coulomb energy 11242 Uhub: LDA+U energy 11243 Ucs: constraint energy for spin orientation 11244 Uzs: Zeeman term for spin magnetic moment 11245 Uzo: Zeeman term for orbital magnetic moment 11246 Uef: electric energy by electric field 11247 UvdW: semi-empirical vdW energy 11248 11249 (see also PRB 72, 045121(2005) for the energy contributions) 11250 11251 11252 11253 Chemical potential (Hartree) -0.175781250000 11254 11255*********************************************************** 11256*********************************************************** 11257 SCF history at MD=152 11258*********************************************************** 11259*********************************************************** 11260 11261 SCF= 1 NormRD= 1.000000000000 Uele= -63.882699377035 11262 SCF= 2 NormRD= 0.063953769199 Uele= -63.885212334526 11263 SCF= 3 NormRD= 0.050422313086 Uele= -63.886617776916 11264 SCF= 4 NormRD= 0.009777932969 Uele= -63.888620618330 11265 SCF= 5 NormRD= 0.004676745437 Uele= -63.891904331791 11266 SCF= 6 NormRD= 0.002508087719 Uele= -63.891299918468 11267 SCF= 7 NormRD= 0.000211261415 Uele= -63.891215452117 11268 SCF= 8 NormRD= 0.000121328656 Uele= -63.891320213985 11269 SCF= 9 NormRD= 0.000087461892 Uele= -63.891342362029 11270 SCF= 10 NormRD= 0.000032939902 Uele= -63.891354996461 11271 SCF= 11 NormRD= 0.000006063540 Uele= -63.891326970412 11272 SCF= 12 NormRD= 0.000003085460 Uele= -63.891329590981 11273 SCF= 13 NormRD= 0.000000633965 Uele= -63.891330361471 11274 SCF= 14 NormRD= 0.000000220855 Uele= -63.891330748229 11275 SCF= 15 NormRD= 0.000000068071 Uele= -63.891330605610 11276 SCF= 16 NormRD= 0.000000024991 Uele= -63.891330605911 11277 11278******************************************************* 11279 Total energy (Hartree) at MD =152 11280******************************************************* 11281 11282 Uele. -63.891330605911 11283 11284 Ukin. 164.826452177549 11285 UH0. -1128.668686676708 11286 UH1. 0.939580766448 11287 Una. -178.617705410962 11288 Unl. 26.569854491475 11289 Uxc0. -32.418036307734 11290 Uxc1. -32.418036307734 11291 Ucore. 948.453284250551 11292 Uhub. 0.000000000000 11293 Ucs. 0.000000000000 11294 Uzs. 0.000000000000 11295 Uzo. 0.000000000000 11296 Uef. 0.000000000000 11297 UvdW 0.000000000000 11298 Utot. -231.333293017116 11299 11300 Note: 11301 11302 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11303 11304 Uene: band energy 11305 Ukin: kinetic energy 11306 UH0: electric part of screened Coulomb energy 11307 UH1: difference electron-electron Coulomb energy 11308 Una: neutral atom potential energy 11309 Unl: non-local potential energy 11310 Uxc0: exchange-correlation energy for alpha spin 11311 Uxc1: exchange-correlation energy for beta spin 11312 Ucore: core-core Coulomb energy 11313 Uhub: LDA+U energy 11314 Ucs: constraint energy for spin orientation 11315 Uzs: Zeeman term for spin magnetic moment 11316 Uzo: Zeeman term for orbital magnetic moment 11317 Uef: electric energy by electric field 11318 UvdW: semi-empirical vdW energy 11319 11320 (see also PRB 72, 045121(2005) for the energy contributions) 11321 11322 11323 11324 Chemical potential (Hartree) -0.175781250000 11325 11326*********************************************************** 11327*********************************************************** 11328 SCF history at MD=153 11329*********************************************************** 11330*********************************************************** 11331 11332 SCF= 1 NormRD= 1.000000000000 Uele= -63.913115813253 11333 SCF= 2 NormRD= 0.036996219757 Uele= -63.908981647220 11334 SCF= 3 NormRD= 0.029357004506 Uele= -63.906367425634 11335 SCF= 4 NormRD= 0.008409900087 Uele= -63.898303445278 11336 SCF= 5 NormRD= 0.002962165444 Uele= -63.898707836784 11337 SCF= 6 NormRD= 0.000620108912 Uele= -63.897650853801 11338 SCF= 7 NormRD= 0.000235619287 Uele= -63.897690726092 11339 SCF= 8 NormRD= 0.000110478726 Uele= -63.897708416465 11340 SCF= 9 NormRD= 0.000050114998 Uele= -63.897731427963 11341 SCF= 10 NormRD= 0.000022041373 Uele= -63.897727114681 11342 SCF= 11 NormRD= 0.000004019678 Uele= -63.897736076859 11343 SCF= 12 NormRD= 0.000001842133 Uele= -63.897727276737 11344 SCF= 13 NormRD= 0.000000446918 Uele= -63.897728674861 11345 SCF= 14 NormRD= 0.000000106700 Uele= -63.897729475243 11346 SCF= 15 NormRD= 0.000000025663 Uele= -63.897729372878 11347 SCF= 16 NormRD= 0.000000009113 Uele= -63.897729354909 11348 SCF= 17 NormRD= 0.000000002647 Uele= -63.897729358607 11349 SCF= 18 NormRD= 0.000000000769 Uele= -63.897729359986 11350 SCF= 19 NormRD= 0.000000000261 Uele= -63.897729360091 11351 11352******************************************************* 11353 Total energy (Hartree) at MD =153 11354******************************************************* 11355 11356 Uele. -63.897729360091 11357 11358 Ukin. 164.871729636982 11359 UH0. -1133.121249622066 11360 UH1. 0.938789948272 11361 Una. -178.671296329400 11362 Unl. 26.564619256117 11363 Uxc0. -32.423769022463 11364 Uxc1. -32.423769022463 11365 Ucore. 952.931628988599 11366 Uhub. 0.000000000000 11367 Ucs. 0.000000000000 11368 Uzs. 0.000000000000 11369 Uzo. 0.000000000000 11370 Uef. 0.000000000000 11371 UvdW 0.000000000000 11372 Utot. -231.333316166422 11373 11374 Note: 11375 11376 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11377 11378 Uene: band energy 11379 Ukin: kinetic energy 11380 UH0: electric part of screened Coulomb energy 11381 UH1: difference electron-electron Coulomb energy 11382 Una: neutral atom potential energy 11383 Unl: non-local potential energy 11384 Uxc0: exchange-correlation energy for alpha spin 11385 Uxc1: exchange-correlation energy for beta spin 11386 Ucore: core-core Coulomb energy 11387 Uhub: LDA+U energy 11388 Ucs: constraint energy for spin orientation 11389 Uzs: Zeeman term for spin magnetic moment 11390 Uzo: Zeeman term for orbital magnetic moment 11391 Uef: electric energy by electric field 11392 UvdW: semi-empirical vdW energy 11393 11394 (see also PRB 72, 045121(2005) for the energy contributions) 11395 11396 11397 11398 Chemical potential (Hartree) -0.175781250000 11399 11400*********************************************************** 11401*********************************************************** 11402 SCF history at MD=154 11403*********************************************************** 11404*********************************************************** 11405 11406 SCF= 1 NormRD= 1.000000000000 Uele= -63.897306264300 11407 SCF= 2 NormRD= 0.003105404737 Uele= -63.897300188018 11408 SCF= 3 NormRD= 0.002457977385 Uele= -63.897294509219 11409 SCF= 4 NormRD= 0.000600575003 Uele= -63.897201856745 11410 SCF= 5 NormRD= 0.000240079822 Uele= -63.897330940325 11411 SCF= 6 NormRD= 0.000118676333 Uele= -63.897208251517 11412 SCF= 7 NormRD= 0.000018605474 Uele= -63.897191081984 11413 SCF= 8 NormRD= 0.000005725768 Uele= -63.897219140895 11414 SCF= 9 NormRD= 0.000003471111 Uele= -63.897216462798 11415 SCF= 10 NormRD= 0.000001875360 Uele= -63.897215446933 11416 SCF= 11 NormRD= 0.000000463725 Uele= -63.897215267918 11417 SCF= 12 NormRD= 0.000000181918 Uele= -63.897215475844 11418 SCF= 13 NormRD= 0.000000029999 Uele= -63.897215404569 11419 SCF= 14 NormRD= 0.000000011160 Uele= -63.897215392864 11420 SCF= 15 NormRD= 0.000000002787 Uele= -63.897215402484 11421 SCF= 16 NormRD= 0.000000001328 Uele= -63.897215400919 11422 SCF= 17 NormRD= 0.000000000179 Uele= -63.897215400654 11423 11424******************************************************* 11425 Total energy (Hartree) at MD =154 11426******************************************************* 11427 11428 Uele. -63.897215400654 11429 11430 Ukin. 164.872807064342 11431 UH0. -1133.156271904841 11432 UH1. 0.938739023861 11433 Una. -178.671980694398 11434 Unl. 26.564334732591 11435 Uxc0. -32.423881317744 11436 Uxc1. -32.423881317744 11437 Ucore. 952.966821164261 11438 Uhub. 0.000000000000 11439 Ucs. 0.000000000000 11440 Uzs. 0.000000000000 11441 Uzo. 0.000000000000 11442 Uef. 0.000000000000 11443 UvdW 0.000000000000 11444 Utot. -231.333313249671 11445 11446 Note: 11447 11448 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11449 11450 Uene: band energy 11451 Ukin: kinetic energy 11452 UH0: electric part of screened Coulomb energy 11453 UH1: difference electron-electron Coulomb energy 11454 Una: neutral atom potential energy 11455 Unl: non-local potential energy 11456 Uxc0: exchange-correlation energy for alpha spin 11457 Uxc1: exchange-correlation energy for beta spin 11458 Ucore: core-core Coulomb energy 11459 Uhub: LDA+U energy 11460 Ucs: constraint energy for spin orientation 11461 Uzs: Zeeman term for spin magnetic moment 11462 Uzo: Zeeman term for orbital magnetic moment 11463 Uef: electric energy by electric field 11464 UvdW: semi-empirical vdW energy 11465 11466 (see also PRB 72, 045121(2005) for the energy contributions) 11467 11468 11469 11470 Chemical potential (Hartree) -0.175781250000 11471 11472*********************************************************** 11473*********************************************************** 11474 SCF history at MD=155 11475*********************************************************** 11476*********************************************************** 11477 11478 SCF= 1 NormRD= 1.000000000000 Uele= -63.902955265562 11479 SCF= 2 NormRD= 0.018448808008 Uele= -63.901169096877 11480 SCF= 3 NormRD= 0.014498538656 Uele= -63.900033095135 11481 SCF= 4 NormRD= 0.003729370483 Uele= -63.896415802468 11482 SCF= 5 NormRD= 0.001944560908 Uele= -63.896838521881 11483 SCF= 6 NormRD= 0.000549524159 Uele= -63.895849273052 11484 SCF= 7 NormRD= 0.000215019430 Uele= -63.895839726424 11485 SCF= 8 NormRD= 0.000082400417 Uele= -63.895947382090 11486 SCF= 9 NormRD= 0.000035660282 Uele= -63.895980436343 11487 SCF= 10 NormRD= 0.000012258785 Uele= -63.895952532073 11488 SCF= 11 NormRD= 0.000001597311 Uele= -63.895951674403 11489 SCF= 12 NormRD= 0.000001016797 Uele= -63.895953395328 11490 SCF= 13 NormRD= 0.000000219376 Uele= -63.895952837388 11491 SCF= 14 NormRD= 0.000000074505 Uele= -63.895952740014 11492 SCF= 15 NormRD= 0.000000016858 Uele= -63.895952828023 11493 SCF= 16 NormRD= 0.000000009055 Uele= -63.895952829406 11494 SCF= 17 NormRD= 0.000000001009 Uele= -63.895952825979 11495 SCF= 18 NormRD= 0.000000000426 Uele= -63.895952824085 11496 SCF= 19 NormRD= 0.000000000158 Uele= -63.895952824832 11497 11498******************************************************* 11499 Total energy (Hartree) at MD =155 11500******************************************************* 11501 11502 Uele. -63.895952824832 11503 11504 Ukin. 164.862826173834 11505 UH0. -1132.958036020512 11506 UH1. 0.939001052302 11507 Una. -178.661077783445 11508 Unl. 26.565740817297 11509 Uxc0. -32.422644867637 11510 Uxc1. -32.422644867637 11511 Ucore. 952.763483517046 11512 Uhub. 0.000000000000 11513 Ucs. 0.000000000000 11514 Uzs. 0.000000000000 11515 Uzo. 0.000000000000 11516 Uef. 0.000000000000 11517 UvdW 0.000000000000 11518 Utot. -231.333351978752 11519 11520 Note: 11521 11522 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11523 11524 Uene: band energy 11525 Ukin: kinetic energy 11526 UH0: electric part of screened Coulomb energy 11527 UH1: difference electron-electron Coulomb energy 11528 Una: neutral atom potential energy 11529 Unl: non-local potential energy 11530 Uxc0: exchange-correlation energy for alpha spin 11531 Uxc1: exchange-correlation energy for beta spin 11532 Ucore: core-core Coulomb energy 11533 Uhub: LDA+U energy 11534 Ucs: constraint energy for spin orientation 11535 Uzs: Zeeman term for spin magnetic moment 11536 Uzo: Zeeman term for orbital magnetic moment 11537 Uef: electric energy by electric field 11538 UvdW: semi-empirical vdW energy 11539 11540 (see also PRB 72, 045121(2005) for the energy contributions) 11541 11542 11543 11544 Chemical potential (Hartree) -0.175781250000 11545 11546*********************************************************** 11547*********************************************************** 11548 SCF history at MD=156 11549*********************************************************** 11550*********************************************************** 11551 11552 SCF= 1 NormRD= 1.000000000000 Uele= -63.836017187742 11553 SCF= 2 NormRD= 0.121062804459 Uele= -63.848091123637 11554 SCF= 3 NormRD= 0.096481787628 Uele= -63.854962538774 11555 SCF= 4 NormRD= 0.077003624620 Uele= -63.859266127826 11556 SCF= 5 NormRD= 0.005880115060 Uele= -63.870586424528 11557 SCF= 6 NormRD= 0.001635665257 Uele= -63.872560224945 11558 SCF= 7 NormRD= 0.000450882389 Uele= -63.871421513126 11559 SCF= 8 NormRD= 0.000282835084 Uele= -63.872073584277 11560 SCF= 9 NormRD= 0.000243426610 Uele= -63.871887781766 11561 SCF= 10 NormRD= 0.000037945408 Uele= -63.871869900206 11562 SCF= 11 NormRD= 0.000007626650 Uele= -63.871860016858 11563 SCF= 12 NormRD= 0.000003980190 Uele= -63.871865873304 11564 SCF= 13 NormRD= 0.000001101610 Uele= -63.871865330969 11565 SCF= 14 NormRD= 0.000000301437 Uele= -63.871863943035 11566 SCF= 15 NormRD= 0.000000068069 Uele= -63.871864165231 11567 SCF= 16 NormRD= 0.000000026001 Uele= -63.871864206377 11568 SCF= 17 NormRD= 0.000000007419 Uele= -63.871864185983 11569 SCF= 18 NormRD= 0.000000001869 Uele= -63.871864185242 11570 11571******************************************************* 11572 Total energy (Hartree) at MD =156 11573******************************************************* 11574 11575 Uele. -63.871864185242 11576 11577 Ukin. 164.777730011751 11578 UH0. -1126.741813335835 11579 UH1. 0.939739622391 11580 Una. -178.553048203398 11581 Unl. 26.574492244360 11582 Uxc0. -32.411999049131 11583 Uxc1. -32.411999049131 11584 Ucore. 946.493984431792 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. -231.332913327200 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) -0.175781250000 11618 11619*********************************************************** 11620*********************************************************** 11621 SCF history at MD=157 11622*********************************************************** 11623*********************************************************** 11624 11625 SCF= 1 NormRD= 1.000000000000 Uele= -63.961600595509 11626 SCF= 2 NormRD= 0.220763094621 Uele= -63.939647273517 11627 SCF= 3 NormRD= 0.175914821523 Uele= -63.927008921225 11628 SCF= 4 NormRD= 0.140359153438 Uele= -63.919014142836 11629 SCF= 5 NormRD= 0.112039321285 Uele= -63.913537068043 11630 SCF= 6 NormRD= 0.089455399435 Uele= -63.909553331100 11631 SCF= 7 NormRD= 0.071436708413 Uele= -63.906535348594 11632 SCF= 8 NormRD= 0.001570292779 Uele= -63.894427916029 11633 SCF= 9 NormRD= 0.000971172779 Uele= -63.893836249269 11634 SCF= 10 NormRD= 0.000316172186 Uele= -63.894193256478 11635 SCF= 11 NormRD= 0.000203439341 Uele= -63.894079595070 11636 SCF= 12 NormRD= 0.000072812158 Uele= -63.894001458238 11637 SCF= 13 NormRD= 0.000019229383 Uele= -63.894044302807 11638 SCF= 14 NormRD= 0.000007093350 Uele= -63.894040786121 11639 SCF= 15 NormRD= 0.000003115848 Uele= -63.894032322947 11640 SCF= 16 NormRD= 0.000001845350 Uele= -63.894035795262 11641 SCF= 17 NormRD= 0.000000510799 Uele= -63.894036581330 11642 SCF= 18 NormRD= 0.000000159456 Uele= -63.894036373864 11643 SCF= 19 NormRD= 0.000000029172 Uele= -63.894036274702 11644 SCF= 20 NormRD= 0.000000010117 Uele= -63.894036282918 11645 SCF= 21 NormRD= 0.000000003280 Uele= -63.894036292588 11646 SCF= 22 NormRD= 0.000000001042 Uele= -63.894036291143 11647 SCF= 23 NormRD= 0.000000000287 Uele= -63.894036289988 11648 SCF= 24 NormRD= 0.000000000120 Uele= -63.894036290154 11649 11650******************************************************* 11651 Total energy (Hartree) at MD =157 11652******************************************************* 11653 11654 Uele. -63.894036290154 11655 11656 Ukin. 164.862113614026 11657 UH0. -1132.948721397377 11658 UH1. 0.939017229160 11659 Una. -178.660131657273 11660 Unl. 26.565873120021 11661 Uxc0. -32.422566438355 11662 Uxc1. -32.422566438355 11663 Ucore. 952.753617593403 11664 Uhub. 0.000000000000 11665 Ucs. 0.000000000000 11666 Uzs. 0.000000000000 11667 Uzo. 0.000000000000 11668 Uef. 0.000000000000 11669 UvdW 0.000000000000 11670 Utot. -231.333364374751 11671 11672 Note: 11673 11674 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11675 11676 Uene: band energy 11677 Ukin: kinetic energy 11678 UH0: electric part of screened Coulomb energy 11679 UH1: difference electron-electron Coulomb energy 11680 Una: neutral atom potential energy 11681 Unl: non-local potential energy 11682 Uxc0: exchange-correlation energy for alpha spin 11683 Uxc1: exchange-correlation energy for beta spin 11684 Ucore: core-core Coulomb energy 11685 Uhub: LDA+U energy 11686 Ucs: constraint energy for spin orientation 11687 Uzs: Zeeman term for spin magnetic moment 11688 Uzo: Zeeman term for orbital magnetic moment 11689 Uef: electric energy by electric field 11690 UvdW: semi-empirical vdW energy 11691 11692 (see also PRB 72, 045121(2005) for the energy contributions) 11693 11694 11695 11696 Chemical potential (Hartree) -0.175781250000 11697 11698*********************************************************** 11699*********************************************************** 11700 SCF history at MD=158 11701*********************************************************** 11702*********************************************************** 11703 11704 SCF= 1 NormRD= 1.000000000000 Uele= -63.883789241097 11705 SCF= 2 NormRD= 0.034429700282 Uele= -63.887404891496 11706 SCF= 3 NormRD= 0.027402488537 Uele= -63.889503784533 11707 SCF= 4 NormRD= 0.006152191057 Uele= -63.893453252653 11708 SCF= 5 NormRD= 0.002287624458 Uele= -63.894845549476 11709 SCF= 6 NormRD= 0.000483998421 Uele= -63.895563734771 11710 SCF= 7 NormRD= 0.000162335960 Uele= -63.895308147794 11711 SCF= 8 NormRD= 0.000056876935 Uele= -63.895409462065 11712 SCF= 9 NormRD= 0.000042558643 Uele= -63.895402474218 11713 SCF= 10 NormRD= 0.000014987641 Uele= -63.895402344366 11714 SCF= 11 NormRD= 0.000002236369 Uele= -63.895395798846 11715 SCF= 12 NormRD= 0.000001174762 Uele= -63.895399360899 11716 SCF= 13 NormRD= 0.000000276504 Uele= -63.895398989115 11717 SCF= 14 NormRD= 0.000000083702 Uele= -63.895398541877 11718 SCF= 15 NormRD= 0.000000018454 Uele= -63.895398593905 11719 SCF= 16 NormRD= 0.000000008873 Uele= -63.895398603837 11720 SCF= 17 NormRD= 0.000000002701 Uele= -63.895398606084 11721 SCF= 18 NormRD= 0.000000000689 Uele= -63.895398603820 11722 SCF= 19 NormRD= 0.000000000296 Uele= -63.895398604226 11723 11724******************************************************* 11725 Total energy (Hartree) at MD =158 11726******************************************************* 11727 11728 Uele. -63.895398604226 11729 11730 Ukin. 164.873201292189 11731 UH0. -1133.176875506970 11732 UH1. 0.938657617721 11733 Una. -178.671769228778 11734 Unl. 26.564317886302 11735 Uxc0. -32.423969133087 11736 Uxc1. -32.423969133087 11737 Ucore. 952.987081925403 11738 Uhub. 0.000000000000 11739 Ucs. 0.000000000000 11740 Uzs. 0.000000000000 11741 Uzo. 0.000000000000 11742 Uef. 0.000000000000 11743 UvdW 0.000000000000 11744 Utot. -231.333324280307 11745 11746 Note: 11747 11748 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11749 11750 Uene: band energy 11751 Ukin: kinetic energy 11752 UH0: electric part of screened Coulomb energy 11753 UH1: difference electron-electron Coulomb energy 11754 Una: neutral atom potential energy 11755 Unl: non-local potential energy 11756 Uxc0: exchange-correlation energy for alpha spin 11757 Uxc1: exchange-correlation energy for beta spin 11758 Ucore: core-core Coulomb energy 11759 Uhub: LDA+U energy 11760 Ucs: constraint energy for spin orientation 11761 Uzs: Zeeman term for spin magnetic moment 11762 Uzo: Zeeman term for orbital magnetic moment 11763 Uef: electric energy by electric field 11764 UvdW: semi-empirical vdW energy 11765 11766 (see also PRB 72, 045121(2005) for the energy contributions) 11767 11768 11769 11770 Chemical potential (Hartree) -0.175781250000 11771 11772*********************************************************** 11773*********************************************************** 11774 SCF history at MD=159 11775*********************************************************** 11776*********************************************************** 11777 11778 SCF= 1 NormRD= 1.000000000000 Uele= -63.906516691751 11779 SCF= 2 NormRD= 0.037087974489 Uele= -63.902439463033 11780 SCF= 3 NormRD= 0.029533695492 Uele= -63.900045381680 11781 SCF= 4 NormRD= 0.006717713697 Uele= -63.895113089216 11782 SCF= 5 NormRD= 0.002590191105 Uele= -63.894236524122 11783 SCF= 6 NormRD= 0.000459928541 Uele= -63.893233113044 11784 SCF= 7 NormRD= 0.000231029609 Uele= -63.893480199142 11785 SCF= 8 NormRD= 0.000127157427 Uele= -63.893410983247 11786 SCF= 9 NormRD= 0.000032092731 Uele= -63.893415568263 11787 SCF= 10 NormRD= 0.000012871513 Uele= -63.893416404129 11788 SCF= 11 NormRD= 0.000002492208 Uele= -63.893422323391 11789 SCF= 12 NormRD= 0.000001549345 Uele= -63.893417749101 11790 SCF= 13 NormRD= 0.000000329771 Uele= -63.893418572406 11791 SCF= 14 NormRD= 0.000000085893 Uele= -63.893419054784 11792 SCF= 15 NormRD= 0.000000027650 Uele= -63.893419037238 11793 SCF= 16 NormRD= 0.000000008266 Uele= -63.893419013249 11794 SCF= 17 NormRD= 0.000000002917 Uele= -63.893419013779 11795 11796******************************************************* 11797 Total energy (Hartree) at MD =159 11798******************************************************* 11799 11800 Uele. -63.893419013779 11801 11802 Ukin. 164.859202403006 11803 UH0. -1132.405101972327 11804 UH1. 0.939025428941 11805 Una. -178.656296878086 11806 Unl. 26.566179882606 11807 Uxc0. -32.422230244302 11808 Uxc1. -32.422230244302 11809 Ucore. 952.208075316164 11810 Uhub. 0.000000000000 11811 Ucs. 0.000000000000 11812 Uzs. 0.000000000000 11813 Uzo. 0.000000000000 11814 Uef. 0.000000000000 11815 UvdW 0.000000000000 11816 Utot. -231.333376308299 11817 11818 Note: 11819 11820 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11821 11822 Uene: band energy 11823 Ukin: kinetic energy 11824 UH0: electric part of screened Coulomb energy 11825 UH1: difference electron-electron Coulomb energy 11826 Una: neutral atom potential energy 11827 Unl: non-local potential energy 11828 Uxc0: exchange-correlation energy for alpha spin 11829 Uxc1: exchange-correlation energy for beta spin 11830 Ucore: core-core Coulomb energy 11831 Uhub: LDA+U energy 11832 Ucs: constraint energy for spin orientation 11833 Uzs: Zeeman term for spin magnetic moment 11834 Uzo: Zeeman term for orbital magnetic moment 11835 Uef: electric energy by electric field 11836 UvdW: semi-empirical vdW energy 11837 11838 (see also PRB 72, 045121(2005) for the energy contributions) 11839 11840 11841 11842 Chemical potential (Hartree) -0.175781250000 11843 11844*********************************************************** 11845*********************************************************** 11846 SCF history at MD=160 11847*********************************************************** 11848*********************************************************** 11849 11850 SCF= 1 NormRD= 1.000000000000 Uele= -63.898859976021 11851 SCF= 2 NormRD= 0.019839470258 Uele= -63.897844210499 11852 SCF= 3 NormRD= 0.015634118890 Uele= -63.897274532157 11853 SCF= 4 NormRD= 0.004101979285 Uele= -63.896732567146 11854 SCF= 5 NormRD= 0.001818450577 Uele= -63.895517134885 11855 SCF= 6 NormRD= 0.000601050380 Uele= -63.895638196605 11856 SCF= 7 NormRD= 0.000147659926 Uele= -63.895558434045 11857 SCF= 8 NormRD= 0.000063839209 Uele= -63.895624234467 11858 SCF= 9 NormRD= 0.000046408094 Uele= -63.895593571391 11859 SCF= 10 NormRD= 0.000010896527 Uele= -63.895593599141 11860 SCF= 11 NormRD= 0.000001979564 Uele= -63.895599149377 11861 SCF= 12 NormRD= 0.000001199319 Uele= -63.895597978496 11862 SCF= 13 NormRD= 0.000000241536 Uele= -63.895597928811 11863 SCF= 14 NormRD= 0.000000079393 Uele= -63.895597934467 11864 SCF= 15 NormRD= 0.000000023561 Uele= -63.895597987800 11865 SCF= 16 NormRD= 0.000000007097 Uele= -63.895597979835 11866 SCF= 17 NormRD= 0.000000001665 Uele= -63.895597973431 11867 SCF= 18 NormRD= 0.000000000623 Uele= -63.895597974929 11868 SCF= 19 NormRD= 0.000000000142 Uele= -63.895597975253 11869 11870******************************************************* 11871 Total energy (Hartree) at MD =160 11872******************************************************* 11873 11874 Uele. -63.895597975253 11875 11876 Ukin. 164.867012355220 11877 UH0. -1132.552563583949 11878 UH1. 0.938796014247 11879 Una. -178.664910036582 11880 Unl. 26.565041703062 11881 Uxc0. -32.423232427607 11882 Uxc1. -32.423232427607 11883 Ucore. 952.359725642385 11884 Uhub. 0.000000000000 11885 Ucs. 0.000000000000 11886 Uzs. 0.000000000000 11887 Uzo. 0.000000000000 11888 Uef. 0.000000000000 11889 UvdW 0.000000000000 11890 Utot. -231.333362760831 11891 11892 Note: 11893 11894 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11895 11896 Uene: band energy 11897 Ukin: kinetic energy 11898 UH0: electric part of screened Coulomb energy 11899 UH1: difference electron-electron Coulomb energy 11900 Una: neutral atom potential energy 11901 Unl: non-local potential energy 11902 Uxc0: exchange-correlation energy for alpha spin 11903 Uxc1: exchange-correlation energy for beta spin 11904 Ucore: core-core Coulomb energy 11905 Uhub: LDA+U energy 11906 Ucs: constraint energy for spin orientation 11907 Uzs: Zeeman term for spin magnetic moment 11908 Uzo: Zeeman term for orbital magnetic moment 11909 Uef: electric energy by electric field 11910 UvdW: semi-empirical vdW energy 11911 11912 (see also PRB 72, 045121(2005) for the energy contributions) 11913 11914 11915 11916 Chemical potential (Hartree) -0.175781250000 11917 11918*********************************************************** 11919*********************************************************** 11920 SCF history at MD=161 11921*********************************************************** 11922*********************************************************** 11923 11924 SCF= 1 NormRD= 1.000000000000 Uele= -63.892422330664 11925 SCF= 2 NormRD= 0.024532090403 Uele= -63.893433728891 11926 SCF= 3 NormRD= 0.019375969322 Uele= -63.893993994423 11927 SCF= 4 NormRD= 0.004334860927 Uele= -63.893989865098 11928 SCF= 5 NormRD= 0.001805670789 Uele= -63.896110666979 11929 SCF= 6 NormRD= 0.000740920583 Uele= -63.896118620658 11930 SCF= 7 NormRD= 0.000216826389 Uele= -63.895923533731 11931 SCF= 8 NormRD= 0.000078249835 Uele= -63.896062162547 11932 SCF= 9 NormRD= 0.000051612095 Uele= -63.896063563929 11933 SCF= 10 NormRD= 0.000013604085 Uele= -63.896075703578 11934 SCF= 11 NormRD= 0.000002447810 Uele= -63.896064054708 11935 SCF= 12 NormRD= 0.000001563198 Uele= -63.896064468376 11936 SCF= 13 NormRD= 0.000000269329 Uele= -63.896065378031 11937 SCF= 14 NormRD= 0.000000103160 Uele= -63.896065197338 11938 SCF= 15 NormRD= 0.000000034388 Uele= -63.896065237659 11939 SCF= 16 NormRD= 0.000000008738 Uele= -63.896065230152 11940 SCF= 17 NormRD= 0.000000002178 Uele= -63.896065234047 11941 SCF= 18 NormRD= 0.000000000565 Uele= -63.896065235217 11942 SCF= 19 NormRD= 0.000000000234 Uele= -63.896065234712 11943 11944******************************************************* 11945 Total energy (Hartree) at MD =161 11946******************************************************* 11947 11948 Uele. -63.896065234712 11949 11950 Ukin. 164.858191844795 11951 UH0. -1132.423245058949 11952 UH1. 0.938818269250 11953 Una. -178.653472457300 11954 Unl. 26.565869640427 11955 Uxc0. -32.422200931318 11956 Uxc1. -32.422200931318 11957 Ucore. 952.224854093215 11958 Uhub. 0.000000000000 11959 Ucs. 0.000000000000 11960 Uzs. 0.000000000000 11961 Uzo. 0.000000000000 11962 Uef. 0.000000000000 11963 UvdW 0.000000000000 11964 Utot. -231.333385531198 11965 11966 Note: 11967 11968 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 11969 11970 Uene: band energy 11971 Ukin: kinetic energy 11972 UH0: electric part of screened Coulomb energy 11973 UH1: difference electron-electron Coulomb energy 11974 Una: neutral atom potential energy 11975 Unl: non-local potential energy 11976 Uxc0: exchange-correlation energy for alpha spin 11977 Uxc1: exchange-correlation energy for beta spin 11978 Ucore: core-core Coulomb energy 11979 Uhub: LDA+U energy 11980 Ucs: constraint energy for spin orientation 11981 Uzs: Zeeman term for spin magnetic moment 11982 Uzo: Zeeman term for orbital magnetic moment 11983 Uef: electric energy by electric field 11984 UvdW: semi-empirical vdW energy 11985 11986 (see also PRB 72, 045121(2005) for the energy contributions) 11987 11988 11989 11990 Chemical potential (Hartree) -0.175781250000 11991 11992*********************************************************** 11993*********************************************************** 11994 SCF history at MD=162 11995*********************************************************** 11996*********************************************************** 11997 11998 SCF= 1 NormRD= 1.000000000000 Uele= -63.890377071363 11999 SCF= 2 NormRD= 0.018828941207 Uele= -63.890808421566 12000 SCF= 3 NormRD= 0.014901172134 Uele= -63.891183754945 12001 SCF= 4 NormRD= 0.004076953871 Uele= -63.893622810195 12002 SCF= 5 NormRD= 0.001614932852 Uele= -63.892648976126 12003 SCF= 6 NormRD= 0.000443539262 Uele= -63.893142608864 12004 SCF= 7 NormRD= 0.000148950705 Uele= -63.893133413717 12005 SCF= 8 NormRD= 0.000058666400 Uele= -63.893116521304 12006 SCF= 9 NormRD= 0.000032819198 Uele= -63.893131726322 12007 SCF= 10 NormRD= 0.000009367040 Uele= -63.893127767496 12008 SCF= 11 NormRD= 0.000002380008 Uele= -63.893121990832 12009 SCF= 12 NormRD= 0.000000821851 Uele= -63.893126708601 12010 SCF= 13 NormRD= 0.000000185896 Uele= -63.893126117436 12011 SCF= 14 NormRD= 0.000000041745 Uele= -63.893125875210 12012 SCF= 15 NormRD= 0.000000016229 Uele= -63.893125908960 12013 SCF= 16 NormRD= 0.000000004306 Uele= -63.893125917155 12014 SCF= 17 NormRD= 0.000000001540 Uele= -63.893125918224 12015 SCF= 18 NormRD= 0.000000000438 Uele= -63.893125917380 12016 12017******************************************************* 12018 Total energy (Hartree) at MD =162 12019******************************************************* 12020 12021 Uele. -63.893125917380 12022 12023 Ukin. 164.848245237343 12024 UH0. -1132.245037299108 12025 UH1. 0.939067791585 12026 Una. -178.641517196335 12027 Unl. 26.567152154985 12028 Uxc0. -32.420883065266 12029 Uxc1. -32.420883065266 12030 Ucore. 952.040472724302 12031 Uhub. 0.000000000000 12032 Ucs. 0.000000000000 12033 Uzs. 0.000000000000 12034 Uzo. 0.000000000000 12035 Uef. 0.000000000000 12036 UvdW 0.000000000000 12037 Utot. -231.333382717760 12038 12039 Note: 12040 12041 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12042 12043 Uene: band energy 12044 Ukin: kinetic energy 12045 UH0: electric part of screened Coulomb energy 12046 UH1: difference electron-electron Coulomb energy 12047 Una: neutral atom potential energy 12048 Unl: non-local potential energy 12049 Uxc0: exchange-correlation energy for alpha spin 12050 Uxc1: exchange-correlation energy for beta spin 12051 Ucore: core-core Coulomb energy 12052 Uhub: LDA+U energy 12053 Ucs: constraint energy for spin orientation 12054 Uzs: Zeeman term for spin magnetic moment 12055 Uzo: Zeeman term for orbital magnetic moment 12056 Uef: electric energy by electric field 12057 UvdW: semi-empirical vdW energy 12058 12059 (see also PRB 72, 045121(2005) for the energy contributions) 12060 12061 12062 12063 Chemical potential (Hartree) -0.175781250000 12064 12065*********************************************************** 12066*********************************************************** 12067 SCF history at MD=163 12068*********************************************************** 12069*********************************************************** 12070 12071 SCF= 1 NormRD= 1.000000000000 Uele= -63.896337090071 12072 SCF= 2 NormRD= 0.013325464722 Uele= -63.895949595073 12073 SCF= 3 NormRD= 0.010498259527 Uele= -63.895717340445 12074 SCF= 4 NormRD= 0.003059221631 Uele= -63.895813675637 12075 SCF= 5 NormRD= 0.001298307423 Uele= -63.894911101315 12076 SCF= 6 NormRD= 0.000454313508 Uele= -63.894553474582 12077 SCF= 7 NormRD= 0.000180997352 Uele= -63.894732846568 12078 SCF= 8 NormRD= 0.000065097203 Uele= -63.894665113960 12079 SCF= 9 NormRD= 0.000027211039 Uele= -63.894670137687 12080 SCF= 10 NormRD= 0.000007846273 Uele= -63.894664107560 12081 SCF= 11 NormRD= 0.000001509732 Uele= -63.894664070801 12082 SCF= 12 NormRD= 0.000000495947 Uele= -63.894665301944 12083 SCF= 13 NormRD= 0.000000162956 Uele= -63.894665202723 12084 SCF= 14 NormRD= 0.000000036854 Uele= -63.894665140404 12085 SCF= 15 NormRD= 0.000000012514 Uele= -63.894665104933 12086 SCF= 16 NormRD= 0.000000005135 Uele= -63.894665118554 12087 SCF= 17 NormRD= 0.000000001035 Uele= -63.894665122023 12088 SCF= 18 NormRD= 0.000000000308 Uele= -63.894665119552 12089 SCF= 19 NormRD= 0.000000000126 Uele= -63.894665119528 12090 12091******************************************************* 12092 Total energy (Hartree) at MD =163 12093******************************************************* 12094 12095 Uele. -63.894665119528 12096 12097 Ukin. 164.857725401057 12098 UH0. -1132.419360189203 12099 UH1. 0.938856667789 12100 Una. -178.653407229785 12101 Unl. 26.566075785966 12102 Uxc0. -32.422169270073 12103 Uxc1. -32.422169270073 12104 Ucore. 952.221068133003 12105 Uhub. 0.000000000000 12106 Ucs. 0.000000000000 12107 Uzs. 0.000000000000 12108 Uzo. 0.000000000000 12109 Uef. 0.000000000000 12110 UvdW 0.000000000000 12111 Utot. -231.333379971318 12112 12113 Note: 12114 12115 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12116 12117 Uene: band energy 12118 Ukin: kinetic energy 12119 UH0: electric part of screened Coulomb energy 12120 UH1: difference electron-electron Coulomb energy 12121 Una: neutral atom potential energy 12122 Unl: non-local potential energy 12123 Uxc0: exchange-correlation energy for alpha spin 12124 Uxc1: exchange-correlation energy for beta spin 12125 Ucore: core-core Coulomb energy 12126 Uhub: LDA+U energy 12127 Ucs: constraint energy for spin orientation 12128 Uzs: Zeeman term for spin magnetic moment 12129 Uzo: Zeeman term for orbital magnetic moment 12130 Uef: electric energy by electric field 12131 UvdW: semi-empirical vdW energy 12132 12133 (see also PRB 72, 045121(2005) for the energy contributions) 12134 12135 12136 12137 Chemical potential (Hartree) -0.175781250000 12138 12139*********************************************************** 12140*********************************************************** 12141 SCF history at MD=164 12142*********************************************************** 12143*********************************************************** 12144 12145 SCF= 1 NormRD= 1.000000000000 Uele= -63.895427654209 12146 SCF= 2 NormRD= 0.007618681357 Uele= -63.895225117686 12147 SCF= 3 NormRD= 0.006035559832 Uele= -63.895075209901 12148 SCF= 4 NormRD= 0.001799001747 Uele= -63.894368394845 12149 SCF= 5 NormRD= 0.000665645608 Uele= -63.894499736623 12150 SCF= 6 NormRD= 0.000213124589 Uele= -63.894268680442 12151 SCF= 7 NormRD= 0.000042939545 Uele= -63.894350993939 12152 SCF= 8 NormRD= 0.000013958153 Uele= -63.894322972174 12153 SCF= 9 NormRD= 0.000005468646 Uele= -63.894321955347 12154 SCF= 10 NormRD= 0.000003162063 Uele= -63.894326409184 12155 SCF= 11 NormRD= 0.000001316237 Uele= -63.894326104327 12156 SCF= 12 NormRD= 0.000000295601 Uele= -63.894324855824 12157 SCF= 13 NormRD= 0.000000083778 Uele= -63.894325083042 12158 SCF= 14 NormRD= 0.000000018279 Uele= -63.894325125796 12159 SCF= 15 NormRD= 0.000000007553 Uele= -63.894325133524 12160 SCF= 16 NormRD= 0.000000002671 Uele= -63.894325128752 12161 SCF= 17 NormRD= 0.000000000622 Uele= -63.894325127779 12162 12163******************************************************* 12164 Total energy (Hartree) at MD =164 12165******************************************************* 12166 12167 Uele. -63.894325127779 12168 12169 Ukin. 164.854306806469 12170 UH0. -1132.352406881635 12171 UH1. 0.938942272224 12172 Una. -178.649371013977 12173 Unl. 26.566499845877 12174 Uxc0. -32.421716826749 12175 Uxc1. -32.421716826749 12176 Ucore. 952.152074484431 12177 Uhub. 0.000000000000 12178 Ucs. 0.000000000000 12179 Uzs. 0.000000000000 12180 Uzo. 0.000000000000 12181 Uef. 0.000000000000 12182 UvdW 0.000000000000 12183 Utot. -231.333388140110 12184 12185 Note: 12186 12187 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12188 12189 Uene: band energy 12190 Ukin: kinetic energy 12191 UH0: electric part of screened Coulomb energy 12192 UH1: difference electron-electron Coulomb energy 12193 Una: neutral atom potential energy 12194 Unl: non-local potential energy 12195 Uxc0: exchange-correlation energy for alpha spin 12196 Uxc1: exchange-correlation energy for beta spin 12197 Ucore: core-core Coulomb energy 12198 Uhub: LDA+U energy 12199 Ucs: constraint energy for spin orientation 12200 Uzs: Zeeman term for spin magnetic moment 12201 Uzo: Zeeman term for orbital magnetic moment 12202 Uef: electric energy by electric field 12203 UvdW: semi-empirical vdW energy 12204 12205 (see also PRB 72, 045121(2005) for the energy contributions) 12206 12207 12208 12209 Chemical potential (Hartree) -0.175781250000 12210 12211*********************************************************** 12212*********************************************************** 12213 SCF history at MD=165 12214*********************************************************** 12215*********************************************************** 12216 12217 SCF= 1 NormRD= 1.000000000000 Uele= -63.889843263821 12218 SCF= 2 NormRD= 0.013695119536 Uele= -63.890511641324 12219 SCF= 3 NormRD= 0.010836011467 Uele= -63.890859102662 12220 SCF= 4 NormRD= 0.002233947282 Uele= -63.890520744885 12221 SCF= 5 NormRD= 0.000898258065 Uele= -63.891419923657 12222 SCF= 6 NormRD= 0.000539257395 Uele= -63.891286969564 12223 SCF= 7 NormRD= 0.000118563743 Uele= -63.891221882305 12224 SCF= 8 NormRD= 0.000048138383 Uele= -63.891262363302 12225 SCF= 9 NormRD= 0.000025582955 Uele= -63.891285333773 12226 SCF= 10 NormRD= 0.000008083832 Uele= -63.891266248853 12227 SCF= 11 NormRD= 0.000001936194 Uele= -63.891265579879 12228 SCF= 12 NormRD= 0.000000690936 Uele= -63.891268435846 12229 SCF= 13 NormRD= 0.000000209836 Uele= -63.891268492938 12230 SCF= 14 NormRD= 0.000000068199 Uele= -63.891268098657 12231 SCF= 15 NormRD= 0.000000018797 Uele= -63.891268138549 12232 SCF= 16 NormRD= 0.000000005680 Uele= -63.891268154003 12233 SCF= 17 NormRD= 0.000000001249 Uele= -63.891268156344 12234 SCF= 18 NormRD= 0.000000000401 Uele= -63.891268154573 12235 SCF= 19 NormRD= 0.000000000171 Uele= -63.891268154743 12236 12237******************************************************* 12238 Total energy (Hartree) at MD =165 12239******************************************************* 12240 12241 Uele. -63.891268154743 12242 12243 Ukin. 164.839953732546 12244 UH0. -1130.795564744092 12245 UH1. 0.939165304992 12246 Una. -178.631510749527 12247 Unl. 26.568212478657 12248 Uxc0. -32.419891869763 12249 Uxc1. -32.419891869763 12250 Ucore. 950.586140393169 12251 Uhub. 0.000000000000 12252 Ucs. 0.000000000000 12253 Uzs. 0.000000000000 12254 Uzo. 0.000000000000 12255 Uef. 0.000000000000 12256 UvdW 0.000000000000 12257 Utot. -231.333387323781 12258 12259 Note: 12260 12261 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12262 12263 Uene: band energy 12264 Ukin: kinetic energy 12265 UH0: electric part of screened Coulomb energy 12266 UH1: difference electron-electron Coulomb energy 12267 Una: neutral atom potential energy 12268 Unl: non-local potential energy 12269 Uxc0: exchange-correlation energy for alpha spin 12270 Uxc1: exchange-correlation energy for beta spin 12271 Ucore: core-core Coulomb energy 12272 Uhub: LDA+U energy 12273 Ucs: constraint energy for spin orientation 12274 Uzs: Zeeman term for spin magnetic moment 12275 Uzo: Zeeman term for orbital magnetic moment 12276 Uef: electric energy by electric field 12277 UvdW: semi-empirical vdW energy 12278 12279 (see also PRB 72, 045121(2005) for the energy contributions) 12280 12281 12282 12283 Chemical potential (Hartree) -0.175781250000 12284 12285*********************************************************** 12286*********************************************************** 12287 SCF history at MD=166 12288*********************************************************** 12289*********************************************************** 12290 12291 SCF= 1 NormRD= 1.000000000000 Uele= -63.895380672443 12292 SCF= 2 NormRD= 0.006229250859 Uele= -63.895672112384 12293 SCF= 3 NormRD= 0.004937168799 Uele= -63.895846441810 12294 SCF= 4 NormRD= 0.001251590849 Uele= -63.896046484097 12295 SCF= 5 NormRD= 0.000353644611 Uele= -63.896596001282 12296 SCF= 6 NormRD= 0.000256718778 Uele= -63.896649725929 12297 SCF= 7 NormRD= 0.000052251889 Uele= -63.896602326755 12298 SCF= 8 NormRD= 0.000026965319 Uele= -63.896613642670 12299 SCF= 9 NormRD= 0.000012721729 Uele= -63.896626639880 12300 SCF= 10 NormRD= 0.000004133771 Uele= -63.896622174513 12301 SCF= 11 NormRD= 0.000000653962 Uele= -63.896621931273 12302 SCF= 12 NormRD= 0.000000269484 Uele= -63.896622322043 12303 SCF= 13 NormRD= 0.000000085451 Uele= -63.896622173106 12304 SCF= 14 NormRD= 0.000000023622 Uele= -63.896622138358 12305 SCF= 15 NormRD= 0.000000005196 Uele= -63.896622176957 12306 SCF= 16 NormRD= 0.000000002767 Uele= -63.896622172701 12307 SCF= 17 NormRD= 0.000000000419 Uele= -63.896622171618 12308 SCF= 18 NormRD= 0.000000000111 Uele= -63.896622171848 12309 12310******************************************************* 12311 Total energy (Hartree) at MD =166 12312******************************************************* 12313 12314 Uele. -63.896622171848 12315 12316 Ukin. 164.853422480279 12317 UH0. -1132.305633940999 12318 UH1. 0.938973030943 12319 Una. -178.648629994779 12320 Unl. 26.566679447565 12321 Uxc0. -32.421600435673 12322 Uxc1. -32.421600435673 12323 Ucore. 952.104996409134 12324 Uhub. 0.000000000000 12325 Ucs. 0.000000000000 12326 Uzs. 0.000000000000 12327 Uzo. 0.000000000000 12328 Uef. 0.000000000000 12329 UvdW 0.000000000000 12330 Utot. -231.333393439202 12331 12332 Note: 12333 12334 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12335 12336 Uene: band energy 12337 Ukin: kinetic energy 12338 UH0: electric part of screened Coulomb energy 12339 UH1: difference electron-electron Coulomb energy 12340 Una: neutral atom potential energy 12341 Unl: non-local potential energy 12342 Uxc0: exchange-correlation energy for alpha spin 12343 Uxc1: exchange-correlation energy for beta spin 12344 Ucore: core-core Coulomb energy 12345 Uhub: LDA+U energy 12346 Ucs: constraint energy for spin orientation 12347 Uzs: Zeeman term for spin magnetic moment 12348 Uzo: Zeeman term for orbital magnetic moment 12349 Uef: electric energy by electric field 12350 UvdW: semi-empirical vdW energy 12351 12352 (see also PRB 72, 045121(2005) for the energy contributions) 12353 12354 12355 12356 Chemical potential (Hartree) -0.175781250000 12357 12358*********************************************************** 12359*********************************************************** 12360 SCF history at MD=167 12361*********************************************************** 12362*********************************************************** 12363 12364 SCF= 1 NormRD= 1.000000000000 Uele= -63.900411892142 12365 SCF= 2 NormRD= 0.009131841124 Uele= -63.900318254902 12366 SCF= 3 NormRD= 0.007207736241 Uele= -63.900259689282 12367 SCF= 4 NormRD= 0.002495496668 Uele= -63.900362903453 12368 SCF= 5 NormRD= 0.000912988687 Uele= -63.900117098563 12369 SCF= 6 NormRD= 0.000256098514 Uele= -63.900039093924 12370 SCF= 7 NormRD= 0.000097551551 Uele= -63.900105039092 12371 SCF= 8 NormRD= 0.000049018953 Uele= -63.900073933963 12372 SCF= 9 NormRD= 0.000011612617 Uele= -63.900079368123 12373 SCF= 10 NormRD= 0.000004212178 Uele= -63.900074916727 12374 SCF= 11 NormRD= 0.000001389861 Uele= -63.900078689475 12375 SCF= 12 NormRD= 0.000000471448 Uele= -63.900078016582 12376 SCF= 13 NormRD= 0.000000123399 Uele= -63.900077851218 12377 SCF= 14 NormRD= 0.000000025194 Uele= -63.900077859084 12378 SCF= 15 NormRD= 0.000000010229 Uele= -63.900077884736 12379 SCF= 16 NormRD= 0.000000003532 Uele= -63.900077878599 12380 SCF= 17 NormRD= 0.000000000881 Uele= -63.900077877049 12381 SCF= 18 NormRD= 0.000000000327 Uele= -63.900077877082 12382 12383******************************************************* 12384 Total energy (Hartree) at MD =167 12385******************************************************* 12386 12387 Uele. -63.900077877082 12388 12389 Ukin. 164.859841618101 12390 UH0. -1132.380694614858 12391 UH1. 0.938882728713 12392 Una. -178.656788156399 12393 Unl. 26.565970654656 12394 Uxc0. -32.422414790038 12395 Uxc1. -32.422414790038 12396 Ucore. 952.184224731330 12397 Uhub. 0.000000000000 12398 Ucs. 0.000000000000 12399 Uzs. 0.000000000000 12400 Uzo. 0.000000000000 12401 Uef. 0.000000000000 12402 UvdW 0.000000000000 12403 Utot. -231.333392618532 12404 12405 Note: 12406 12407 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12408 12409 Uene: band energy 12410 Ukin: kinetic energy 12411 UH0: electric part of screened Coulomb energy 12412 UH1: difference electron-electron Coulomb energy 12413 Una: neutral atom potential energy 12414 Unl: non-local potential energy 12415 Uxc0: exchange-correlation energy for alpha spin 12416 Uxc1: exchange-correlation energy for beta spin 12417 Ucore: core-core Coulomb energy 12418 Uhub: LDA+U energy 12419 Ucs: constraint energy for spin orientation 12420 Uzs: Zeeman term for spin magnetic moment 12421 Uzo: Zeeman term for orbital magnetic moment 12422 Uef: electric energy by electric field 12423 UvdW: semi-empirical vdW energy 12424 12425 (see also PRB 72, 045121(2005) for the energy contributions) 12426 12427 12428 12429 Chemical potential (Hartree) -0.175781250000 12430 12431*********************************************************** 12432*********************************************************** 12433 SCF history at MD=168 12434*********************************************************** 12435*********************************************************** 12436 12437 SCF= 1 NormRD= 1.000000000000 Uele= -63.903285560400 12438 SCF= 2 NormRD= 0.009062971703 Uele= -63.902818474204 12439 SCF= 3 NormRD= 0.007142825435 Uele= -63.902541971223 12440 SCF= 4 NormRD= 0.002547929269 Uele= -63.902239518777 12441 SCF= 5 NormRD= 0.000785583180 Uele= -63.902526572046 12442 SCF= 6 NormRD= 0.000403142350 Uele= -63.902330504917 12443 SCF= 7 NormRD= 0.000095157337 Uele= -63.902270175058 12444 SCF= 8 NormRD= 0.000029497760 Uele= -63.902339970052 12445 SCF= 9 NormRD= 0.000015708959 Uele= -63.902338265226 12446 SCF= 10 NormRD= 0.000009833259 Uele= -63.902345920437 12447 SCF= 11 NormRD= 0.000001220405 Uele= -63.902345221324 12448 SCF= 12 NormRD= 0.000000579599 Uele= -63.902342989430 12449 SCF= 13 NormRD= 0.000000131040 Uele= -63.902342895535 12450 SCF= 14 NormRD= 0.000000043691 Uele= -63.902343074786 12451 SCF= 15 NormRD= 0.000000012159 Uele= -63.902343110825 12452 SCF= 16 NormRD= 0.000000003542 Uele= -63.902343100414 12453 SCF= 17 NormRD= 0.000000000795 Uele= -63.902343097476 12454 SCF= 18 NormRD= 0.000000000281 Uele= -63.902343098678 12455 SCF= 19 NormRD= 0.000000000080 Uele= -63.902343098548 12456 12457******************************************************* 12458 Total energy (Hartree) at MD =168 12459******************************************************* 12460 12461 Uele. -63.902343098548 12462 12463 Ukin. 164.860074118267 12464 UH0. -1132.340000357732 12465 UH1. 0.938931574534 12466 Una. -178.657620453451 12467 Unl. 26.566088009010 12468 Uxc0. -32.422452412575 12469 Uxc1. -32.422452412575 12470 Ucore. 952.144023793224 12471 Uhub. 0.000000000000 12472 Ucs. 0.000000000000 12473 Uzs. 0.000000000000 12474 Uzo. 0.000000000000 12475 Uef. 0.000000000000 12476 UvdW 0.000000000000 12477 Utot. -231.333408141299 12478 12479 Note: 12480 12481 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12482 12483 Uene: band energy 12484 Ukin: kinetic energy 12485 UH0: electric part of screened Coulomb energy 12486 UH1: difference electron-electron Coulomb energy 12487 Una: neutral atom potential energy 12488 Unl: non-local potential energy 12489 Uxc0: exchange-correlation energy for alpha spin 12490 Uxc1: exchange-correlation energy for beta spin 12491 Ucore: core-core Coulomb energy 12492 Uhub: LDA+U energy 12493 Ucs: constraint energy for spin orientation 12494 Uzs: Zeeman term for spin magnetic moment 12495 Uzo: Zeeman term for orbital magnetic moment 12496 Uef: electric energy by electric field 12497 UvdW: semi-empirical vdW energy 12498 12499 (see also PRB 72, 045121(2005) for the energy contributions) 12500 12501 12502 12503 Chemical potential (Hartree) -0.175781250000 12504 12505*********************************************************** 12506*********************************************************** 12507 SCF history at MD=169 12508*********************************************************** 12509*********************************************************** 12510 12511 SCF= 1 NormRD= 1.000000000000 Uele= -63.928580942187 12512 SCF= 2 NormRD= 0.254874484501 Uele= -63.924463381750 12513 SCF= 3 NormRD= 0.201078091945 Uele= -63.922492219175 12514 SCF= 4 NormRD= 0.158954842710 Uele= -63.921340836196 12515 SCF= 5 NormRD= 0.125849975478 Uele= -63.920508698778 12516 SCF= 6 NormRD= 0.099773851829 Uele= -63.919819350975 12517 SCF= 7 NormRD= 0.079196997335 Uele= -63.919216233165 12518 SCF= 8 NormRD= 0.003116797787 Uele= -63.915337921056 12519 SCF= 9 NormRD= 0.001985327559 Uele= -63.916767753596 12520 SCF= 10 NormRD= 0.000748946125 Uele= -63.916287990660 12521 SCF= 11 NormRD= 0.000484799142 Uele= -63.916294839669 12522 SCF= 12 NormRD= 0.000120658809 Uele= -63.916148756888 12523 SCF= 13 NormRD= 0.000033376544 Uele= -63.916262410344 12524 SCF= 14 NormRD= 0.000019621387 Uele= -63.916270187413 12525 SCF= 15 NormRD= 0.000011150872 Uele= -63.916265375187 12526 SCF= 16 NormRD= 0.000001705984 Uele= -63.916259302131 12527 SCF= 17 NormRD= 0.000000437335 Uele= -63.916260004178 12528 SCF= 18 NormRD= 0.000000202735 Uele= -63.916259955443 12529 SCF= 19 NormRD= 0.000000064755 Uele= -63.916260129078 12530 SCF= 20 NormRD= 0.000000015057 Uele= -63.916260052247 12531 SCF= 21 NormRD= 0.000000007249 Uele= -63.916260041510 12532 SCF= 22 NormRD= 0.000000001592 Uele= -63.916260043522 12533 SCF= 23 NormRD= 0.000000000753 Uele= -63.916260046935 12534 SCF= 24 NormRD= 0.000000000202 Uele= -63.916260046167 12535 12536******************************************************* 12537 Total energy (Hartree) at MD =169 12538******************************************************* 12539 12540 Uele. -63.916260046167 12541 12542 Ukin. 164.849180491848 12543 UH0. -1126.842084735121 12544 UH1. 0.939100637137 12545 Una. -178.644975487063 12546 Unl. 26.567705565259 12547 Uxc0. -32.421020103988 12548 Uxc1. -32.421020103988 12549 Ucore. 946.639744093364 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. -231.333369642551 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) -0.175781250000 12583 12584*********************************************************** 12585*********************************************************** 12586 SCF history at MD=170 12587*********************************************************** 12588*********************************************************** 12589 12590 SCF= 1 NormRD= 1.000000000000 Uele= -63.916646819069 12591 SCF= 2 NormRD= 0.028143869654 Uele= -63.914549363934 12592 SCF= 3 NormRD= 0.022175792810 Uele= -63.913285776021 12593 SCF= 4 NormRD= 0.006498733351 Uele= -63.911640641568 12594 SCF= 5 NormRD= 0.002752547865 Uele= -63.912729444982 12595 SCF= 6 NormRD= 0.000945074442 Uele= -63.911532412517 12596 SCF= 7 NormRD= 0.000369492916 Uele= -63.911575446312 12597 SCF= 8 NormRD= 0.000160780559 Uele= -63.911702418019 12598 SCF= 9 NormRD= 0.000053260223 Uele= -63.911734444272 12599 SCF= 10 NormRD= 0.000020545234 Uele= -63.911726144222 12600 SCF= 11 NormRD= 0.000004210812 Uele= -63.911739775468 12601 SCF= 12 NormRD= 0.000001987108 Uele= -63.911732738434 12602 SCF= 13 NormRD= 0.000000493781 Uele= -63.911732149415 12603 SCF= 14 NormRD= 0.000000137824 Uele= -63.911733041925 12604 SCF= 15 NormRD= 0.000000053292 Uele= -63.911733122305 12605 SCF= 16 NormRD= 0.000000010735 Uele= -63.911733094511 12606 SCF= 17 NormRD= 0.000000003028 Uele= -63.911733084341 12607 SCF= 18 NormRD= 0.000000000834 Uele= -63.911733085938 12608 SCF= 19 NormRD= 0.000000000420 Uele= -63.911733086340 12609 12610******************************************************* 12611 Total energy (Hartree) at MD =170 12612******************************************************* 12613 12614 Uele. -63.911733086340 12615 12616 Ukin. 164.870587312579 12617 UH0. -1132.376295437615 12618 UH1. 0.938912582941 12619 Una. -178.671341424829 12620 Unl. 26.565154023140 12621 Uxc0. -32.423728670469 12622 Uxc1. -32.423728670469 12623 Ucore. 952.186999532834 12624 Uhub. 0.000000000000 12625 Ucs. 0.000000000000 12626 Uzs. 0.000000000000 12627 Uzo. 0.000000000000 12628 Uef. 0.000000000000 12629 UvdW 0.000000000000 12630 Utot. -231.333440751887 12631 12632 Note: 12633 12634 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12635 12636 Uene: band energy 12637 Ukin: kinetic energy 12638 UH0: electric part of screened Coulomb energy 12639 UH1: difference electron-electron Coulomb energy 12640 Una: neutral atom potential energy 12641 Unl: non-local potential energy 12642 Uxc0: exchange-correlation energy for alpha spin 12643 Uxc1: exchange-correlation energy for beta spin 12644 Ucore: core-core Coulomb energy 12645 Uhub: LDA+U energy 12646 Ucs: constraint energy for spin orientation 12647 Uzs: Zeeman term for spin magnetic moment 12648 Uzo: Zeeman term for orbital magnetic moment 12649 Uef: electric energy by electric field 12650 UvdW: semi-empirical vdW energy 12651 12652 (see also PRB 72, 045121(2005) for the energy contributions) 12653 12654 12655 12656 Chemical potential (Hartree) -0.175781250000 12657 12658*********************************************************** 12659*********************************************************** 12660 SCF history at MD=171 12661*********************************************************** 12662*********************************************************** 12663 12664 SCF= 1 NormRD= 1.000000000000 Uele= -63.912449901865 12665 SCF= 2 NormRD= 0.007936088147 Uele= -63.912521550607 12666 SCF= 3 NormRD= 0.006268483037 Uele= -63.912567476085 12667 SCF= 4 NormRD= 0.002922850500 Uele= -63.912574431530 12668 SCF= 5 NormRD= 0.000730955834 Uele= -63.912845479014 12669 SCF= 6 NormRD= 0.000220330781 Uele= -63.912756976328 12670 SCF= 7 NormRD= 0.000057820118 Uele= -63.912813338467 12671 SCF= 8 NormRD= 0.000025162338 Uele= -63.912785795080 12672 SCF= 9 NormRD= 0.000017042769 Uele= -63.912785122707 12673 SCF= 10 NormRD= 0.000005506326 Uele= -63.912792924544 12674 SCF= 11 NormRD= 0.000001107145 Uele= -63.912791070015 12675 SCF= 12 NormRD= 0.000000376552 Uele= -63.912790642581 12676 SCF= 13 NormRD= 0.000000100299 Uele= -63.912790904343 12677 SCF= 14 NormRD= 0.000000024953 Uele= -63.912790899657 12678 SCF= 15 NormRD= 0.000000009161 Uele= -63.912790869037 12679 SCF= 16 NormRD= 0.000000003363 Uele= -63.912790870451 12680 SCF= 17 NormRD= 0.000000000681 Uele= -63.912790874807 12681 SCF= 18 NormRD= 0.000000000242 Uele= -63.912790874649 12682 12683******************************************************* 12684 Total energy (Hartree) at MD =171 12685******************************************************* 12686 12687 Uele. -63.912790874649 12688 12689 Ukin. 164.871029740192 12690 UH0. -1132.365315969518 12691 UH1. 0.938924581573 12692 Una. -178.671721703596 12693 Unl. 26.565132338647 12694 Uxc0. -32.423760058140 12695 Uxc1. -32.423760058140 12696 Ucore. 952.176018920657 12697 Uhub. 0.000000000000 12698 Ucs. 0.000000000000 12699 Uzs. 0.000000000000 12700 Uzo. 0.000000000000 12701 Uef. 0.000000000000 12702 UvdW 0.000000000000 12703 Utot. -231.333452208326 12704 12705 Note: 12706 12707 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12708 12709 Uene: band energy 12710 Ukin: kinetic energy 12711 UH0: electric part of screened Coulomb energy 12712 UH1: difference electron-electron Coulomb energy 12713 Una: neutral atom potential energy 12714 Unl: non-local potential energy 12715 Uxc0: exchange-correlation energy for alpha spin 12716 Uxc1: exchange-correlation energy for beta spin 12717 Ucore: core-core Coulomb energy 12718 Uhub: LDA+U energy 12719 Ucs: constraint energy for spin orientation 12720 Uzs: Zeeman term for spin magnetic moment 12721 Uzo: Zeeman term for orbital magnetic moment 12722 Uef: electric energy by electric field 12723 UvdW: semi-empirical vdW energy 12724 12725 (see also PRB 72, 045121(2005) for the energy contributions) 12726 12727 12728 12729 Chemical potential (Hartree) -0.175781250000 12730 12731*********************************************************** 12732*********************************************************** 12733 SCF history at MD=172 12734*********************************************************** 12735*********************************************************** 12736 12737 SCF= 1 NormRD= 1.000000000000 Uele= -63.917882215881 12738 SCF= 2 NormRD= 0.020841463410 Uele= -63.917901894250 12739 SCF= 3 NormRD= 0.016479231105 Uele= -63.917899426598 12740 SCF= 4 NormRD= 0.002451158325 Uele= -63.917294100989 12741 SCF= 5 NormRD= 0.001021168361 Uele= -63.918467429147 12742 SCF= 6 NormRD= 0.000799487702 Uele= -63.917925036610 12743 SCF= 7 NormRD= 0.000132565647 Uele= -63.917964013380 12744 SCF= 8 NormRD= 0.000051596681 Uele= -63.918067974540 12745 SCF= 9 NormRD= 0.000038428985 Uele= -63.918095280662 12746 SCF= 10 NormRD= 0.000010695600 Uele= -63.918075019227 12747 SCF= 11 NormRD= 0.000001662316 Uele= -63.918068771019 12748 SCF= 12 NormRD= 0.000000962464 Uele= -63.918070920732 12749 SCF= 13 NormRD= 0.000000218608 Uele= -63.918070948567 12750 SCF= 14 NormRD= 0.000000072601 Uele= -63.918070635198 12751 SCF= 15 NormRD= 0.000000019883 Uele= -63.918070684274 12752 SCF= 16 NormRD= 0.000000007248 Uele= -63.918070681172 12753 SCF= 17 NormRD= 0.000000001112 Uele= -63.918070687451 12754 SCF= 18 NormRD= 0.000000000309 Uele= -63.918070686843 12755 12756******************************************************* 12757 Total energy (Hartree) at MD =172 12758******************************************************* 12759 12760 Uele. -63.918070686843 12761 12762 Ukin. 164.869888236612 12763 UH0. -1128.481258156745 12764 UH1. 0.938831170162 12765 Una. -178.666645476915 12766 Unl. 26.564530481929 12767 Uxc0. -32.423439687107 12768 Uxc1. -32.423439687107 12769 Ucore. 948.288067741303 12770 Uhub. 0.000000000000 12771 Ucs. 0.000000000000 12772 Uzs. 0.000000000000 12773 Uzo. 0.000000000000 12774 Uef. 0.000000000000 12775 UvdW 0.000000000000 12776 Utot. -231.333465377868 12777 12778 Note: 12779 12780 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12781 12782 Uene: band energy 12783 Ukin: kinetic energy 12784 UH0: electric part of screened Coulomb energy 12785 UH1: difference electron-electron Coulomb energy 12786 Una: neutral atom potential energy 12787 Unl: non-local potential energy 12788 Uxc0: exchange-correlation energy for alpha spin 12789 Uxc1: exchange-correlation energy for beta spin 12790 Ucore: core-core Coulomb energy 12791 Uhub: LDA+U energy 12792 Ucs: constraint energy for spin orientation 12793 Uzs: Zeeman term for spin magnetic moment 12794 Uzo: Zeeman term for orbital magnetic moment 12795 Uef: electric energy by electric field 12796 UvdW: semi-empirical vdW energy 12797 12798 (see also PRB 72, 045121(2005) for the energy contributions) 12799 12800 12801 12802 Chemical potential (Hartree) -0.175781250000 12803 12804*********************************************************** 12805*********************************************************** 12806 SCF history at MD=173 12807*********************************************************** 12808*********************************************************** 12809 12810 SCF= 1 NormRD= 1.000000000000 Uele= -63.917559514833 12811 SCF= 2 NormRD= 0.008943902253 Uele= -63.916751008329 12812 SCF= 3 NormRD= 0.007069925571 Uele= -63.916266613258 12813 SCF= 4 NormRD= 0.002442702253 Uele= -63.914948392458 12814 SCF= 5 NormRD= 0.000896667487 Uele= -63.914944552835 12815 SCF= 6 NormRD= 0.000276782270 Uele= -63.914558366531 12816 SCF= 7 NormRD= 0.000112676438 Uele= -63.914708165975 12817 SCF= 8 NormRD= 0.000053638405 Uele= -63.914688007221 12818 SCF= 9 NormRD= 0.000015288992 Uele= -63.914685610849 12819 SCF= 10 NormRD= 0.000006498512 Uele= -63.914684784530 12820 SCF= 11 NormRD= 0.000000851555 Uele= -63.914683897423 12821 SCF= 12 NormRD= 0.000000579998 Uele= -63.914685477513 12822 SCF= 13 NormRD= 0.000000093436 Uele= -63.914685065219 12823 SCF= 14 NormRD= 0.000000037848 Uele= -63.914684914281 12824 SCF= 15 NormRD= 0.000000012036 Uele= -63.914684939293 12825 SCF= 16 NormRD= 0.000000003003 Uele= -63.914684956224 12826 SCF= 17 NormRD= 0.000000000656 Uele= -63.914684954727 12827 SCF= 18 NormRD= 0.000000000210 Uele= -63.914684953896 12828 12829******************************************************* 12830 Total energy (Hartree) at MD =173 12831******************************************************* 12832 12833 Uele. -63.914684953896 12834 12835 Ukin. 164.869723957237 12836 UH0. -1131.831266483003 12837 UH1. 0.938890237666 12838 Una. -178.668026191204 12839 Unl. 26.564901111637 12840 Uxc0. -32.423475565631 12841 Uxc1. -32.423475565631 12842 Ucore. 951.639250353121 12843 Uhub. 0.000000000000 12844 Ucs. 0.000000000000 12845 Uzs. 0.000000000000 12846 Uzo. 0.000000000000 12847 Uef. 0.000000000000 12848 UvdW 0.000000000000 12849 Utot. -231.333478145807 12850 12851 Note: 12852 12853 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12854 12855 Uene: band energy 12856 Ukin: kinetic energy 12857 UH0: electric part of screened Coulomb energy 12858 UH1: difference electron-electron Coulomb energy 12859 Una: neutral atom potential energy 12860 Unl: non-local potential energy 12861 Uxc0: exchange-correlation energy for alpha spin 12862 Uxc1: exchange-correlation energy for beta spin 12863 Ucore: core-core Coulomb energy 12864 Uhub: LDA+U energy 12865 Ucs: constraint energy for spin orientation 12866 Uzs: Zeeman term for spin magnetic moment 12867 Uzo: Zeeman term for orbital magnetic moment 12868 Uef: electric energy by electric field 12869 UvdW: semi-empirical vdW energy 12870 12871 (see also PRB 72, 045121(2005) for the energy contributions) 12872 12873 12874 12875 Chemical potential (Hartree) -0.175781250000 12876 12877*********************************************************** 12878*********************************************************** 12879 SCF history at MD=174 12880*********************************************************** 12881*********************************************************** 12882 12883 SCF= 1 NormRD= 1.000000000000 Uele= -63.915247724439 12884 SCF= 2 NormRD= 0.005976334665 Uele= -63.915003326940 12885 SCF= 3 NormRD= 0.004677110982 Uele= -63.914842369595 12886 SCF= 4 NormRD= 0.001613561230 Uele= -63.914204916703 12887 SCF= 5 NormRD= 0.000519889045 Uele= -63.914730765832 12888 SCF= 6 NormRD= 0.000340183869 Uele= -63.914505492673 12889 SCF= 7 NormRD= 0.000074063847 Uele= -63.914487736094 12890 SCF= 8 NormRD= 0.000017815944 Uele= -63.914539106843 12891 SCF= 9 NormRD= 0.000015506274 Uele= -63.914546910857 12892 SCF= 10 NormRD= 0.000003701798 Uele= -63.914546985947 12893 SCF= 11 NormRD= 0.000000859001 Uele= -63.914544494792 12894 SCF= 12 NormRD= 0.000000438839 Uele= -63.914544336141 12895 SCF= 13 NormRD= 0.000000064018 Uele= -63.914544413599 12896 SCF= 14 NormRD= 0.000000027654 Uele= -63.914544422131 12897 SCF= 15 NormRD= 0.000000007073 Uele= -63.914544437718 12898 SCF= 16 NormRD= 0.000000002157 Uele= -63.914544432459 12899 SCF= 17 NormRD= 0.000000000515 Uele= -63.914544431178 12900 SCF= 18 NormRD= 0.000000000184 Uele= -63.914544431843 12901 12902******************************************************* 12903 Total energy (Hartree) at MD =174 12904******************************************************* 12905 12906 Uele. -63.914544431843 12907 12908 Ukin. 164.870949064090 12909 UH0. -1132.362508593821 12910 UH1. 0.938842544778 12911 Una. -178.669296259507 12912 Unl. 26.564632384196 12913 Uxc0. -32.423621865749 12914 Uxc1. -32.423621865749 12915 Ucore. 952.171144436933 12916 Uhub. 0.000000000000 12917 Ucs. 0.000000000000 12918 Uzs. 0.000000000000 12919 Uzo. 0.000000000000 12920 Uef. 0.000000000000 12921 UvdW 0.000000000000 12922 Utot. -231.333480154830 12923 12924 Note: 12925 12926 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 12927 12928 Uene: band energy 12929 Ukin: kinetic energy 12930 UH0: electric part of screened Coulomb energy 12931 UH1: difference electron-electron Coulomb energy 12932 Una: neutral atom potential energy 12933 Unl: non-local potential energy 12934 Uxc0: exchange-correlation energy for alpha spin 12935 Uxc1: exchange-correlation energy for beta spin 12936 Ucore: core-core Coulomb energy 12937 Uhub: LDA+U energy 12938 Ucs: constraint energy for spin orientation 12939 Uzs: Zeeman term for spin magnetic moment 12940 Uzo: Zeeman term for orbital magnetic moment 12941 Uef: electric energy by electric field 12942 UvdW: semi-empirical vdW energy 12943 12944 (see also PRB 72, 045121(2005) for the energy contributions) 12945 12946 12947 12948 Chemical potential (Hartree) -0.175781250000 12949 12950*********************************************************** 12951*********************************************************** 12952 SCF history at MD=175 12953*********************************************************** 12954*********************************************************** 12955 12956 SCF= 1 NormRD= 1.000000000000 Uele= -63.919484834397 12957 SCF= 2 NormRD= 0.009489940680 Uele= -63.918614304078 12958 SCF= 3 NormRD= 0.007471655277 Uele= -63.918087398855 12959 SCF= 4 NormRD= 0.002159955187 Uele= -63.916796832049 12960 SCF= 5 NormRD= 0.000922558794 Uele= -63.916590929355 12961 SCF= 6 NormRD= 0.000337764430 Uele= -63.916193973199 12962 SCF= 7 NormRD= 0.000099690314 Uele= -63.916337770433 12963 SCF= 8 NormRD= 0.000061606975 Uele= -63.916328370791 12964 SCF= 9 NormRD= 0.000015459065 Uele= -63.916327367754 12965 SCF= 10 NormRD= 0.000007403552 Uele= -63.916328003283 12966 SCF= 11 NormRD= 0.000000920415 Uele= -63.916325485147 12967 SCF= 12 NormRD= 0.000000597631 Uele= -63.916326767952 12968 SCF= 13 NormRD= 0.000000085873 Uele= -63.916326482553 12969 SCF= 14 NormRD= 0.000000036643 Uele= -63.916326382610 12970 SCF= 15 NormRD= 0.000000010522 Uele= -63.916326407642 12971 SCF= 16 NormRD= 0.000000003095 Uele= -63.916326418526 12972 SCF= 17 NormRD= 0.000000000838 Uele= -63.916326416326 12973 SCF= 18 NormRD= 0.000000000218 Uele= -63.916326415500 12974 12975******************************************************* 12976 Total energy (Hartree) at MD =175 12977******************************************************* 12978 12979 Uele. -63.916326415500 12980 12981 Ukin. 164.872773663640 12982 UH0. -1132.367522286390 12983 UH1. 0.938796386102 12984 Una. -178.670819221555 12985 Unl. 26.564187259518 12986 Uxc0. -32.423799550419 12987 Uxc1. -32.423799550419 12988 Ucore. 952.176694990286 12989 Uhub. 0.000000000000 12990 Ucs. 0.000000000000 12991 Uzs. 0.000000000000 12992 Uzo. 0.000000000000 12993 Uef. 0.000000000000 12994 UvdW 0.000000000000 12995 Utot. -231.333488309238 12996 12997 Note: 12998 12999 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13000 13001 Uene: band energy 13002 Ukin: kinetic energy 13003 UH0: electric part of screened Coulomb energy 13004 UH1: difference electron-electron Coulomb energy 13005 Una: neutral atom potential energy 13006 Unl: non-local potential energy 13007 Uxc0: exchange-correlation energy for alpha spin 13008 Uxc1: exchange-correlation energy for beta spin 13009 Ucore: core-core Coulomb energy 13010 Uhub: LDA+U energy 13011 Ucs: constraint energy for spin orientation 13012 Uzs: Zeeman term for spin magnetic moment 13013 Uzo: Zeeman term for orbital magnetic moment 13014 Uef: electric energy by electric field 13015 UvdW: semi-empirical vdW energy 13016 13017 (see also PRB 72, 045121(2005) for the energy contributions) 13018 13019 13020 13021 Chemical potential (Hartree) -0.175781250000 13022 13023*********************************************************** 13024*********************************************************** 13025 SCF history at MD=176 13026*********************************************************** 13027*********************************************************** 13028 13029 SCF= 1 NormRD= 1.000000000000 Uele= -63.919246955762 13030 SCF= 2 NormRD= 0.015877393875 Uele= -63.919243934036 13031 SCF= 3 NormRD= 0.012484136124 Uele= -63.919198713979 13032 SCF= 4 NormRD= 0.003603007414 Uele= -63.918860398192 13033 SCF= 5 NormRD= 0.001544006586 Uele= -63.919699579918 13034 SCF= 6 NormRD= 0.000449515123 Uele= -63.919259981542 13035 SCF= 7 NormRD= 0.000157565184 Uele= -63.919276918713 13036 SCF= 8 NormRD= 0.000072440602 Uele= -63.919279212077 13037 SCF= 9 NormRD= 0.000028221175 Uele= -63.919305993474 13038 SCF= 10 NormRD= 0.000008112725 Uele= -63.919307195066 13039 SCF= 11 NormRD= 0.000001875849 Uele= -63.919303180521 13040 SCF= 12 NormRD= 0.000000706920 Uele= -63.919302209791 13041 SCF= 13 NormRD= 0.000000169617 Uele= -63.919302748772 13042 SCF= 14 NormRD= 0.000000055701 Uele= -63.919302745517 13043 SCF= 15 NormRD= 0.000000023061 Uele= -63.919302728881 13044 SCF= 16 NormRD= 0.000000005265 Uele= -63.919302712439 13045 SCF= 17 NormRD= 0.000000001275 Uele= -63.919302718690 13046 SCF= 18 NormRD= 0.000000000475 Uele= -63.919302719426 13047 13048******************************************************* 13049 Total energy (Hartree) at MD =176 13050******************************************************* 13051 13052 Uele. -63.919302719426 13053 13054 Ukin. 164.877472863418 13055 UH0. -1129.892004699916 13056 UH1. 0.938660501009 13057 Una. -178.675114912253 13058 Unl. 26.563289375990 13059 Uxc0. -32.424311935063 13060 Uxc1. -32.424311935063 13061 Ucore. 949.702821786215 13062 Uhub. 0.000000000000 13063 Ucs. 0.000000000000 13064 Uzs. 0.000000000000 13065 Uzo. 0.000000000000 13066 Uef. 0.000000000000 13067 UvdW 0.000000000000 13068 Utot. -231.333498955663 13069 13070 Note: 13071 13072 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13073 13074 Uene: band energy 13075 Ukin: kinetic energy 13076 UH0: electric part of screened Coulomb energy 13077 UH1: difference electron-electron Coulomb energy 13078 Una: neutral atom potential energy 13079 Unl: non-local potential energy 13080 Uxc0: exchange-correlation energy for alpha spin 13081 Uxc1: exchange-correlation energy for beta spin 13082 Ucore: core-core Coulomb energy 13083 Uhub: LDA+U energy 13084 Ucs: constraint energy for spin orientation 13085 Uzs: Zeeman term for spin magnetic moment 13086 Uzo: Zeeman term for orbital magnetic moment 13087 Uef: electric energy by electric field 13088 UvdW: semi-empirical vdW energy 13089 13090 (see also PRB 72, 045121(2005) for the energy contributions) 13091 13092 13093 13094 Chemical potential (Hartree) -0.175781250000 13095 13096*********************************************************** 13097*********************************************************** 13098 SCF history at MD=177 13099*********************************************************** 13100*********************************************************** 13101 13102 SCF= 1 NormRD= 1.000000000000 Uele= -63.919179206487 13103 SCF= 2 NormRD= 0.009198215590 Uele= -63.919390462770 13104 SCF= 3 NormRD= 0.007222328265 Uele= -63.919557632810 13105 SCF= 4 NormRD= 0.002905598081 Uele= -63.920455574852 13106 SCF= 5 NormRD= 0.001016309885 Uele= -63.919586786966 13107 SCF= 6 NormRD= 0.000279288087 Uele= -63.919754928742 13108 SCF= 7 NormRD= 0.000098083525 Uele= -63.919746148829 13109 SCF= 8 NormRD= 0.000025829025 Uele= -63.919722883169 13110 SCF= 9 NormRD= 0.000014217591 Uele= -63.919726783045 13111 SCF= 10 NormRD= 0.000008826323 Uele= -63.919720593812 13112 SCF= 11 NormRD= 0.000001157388 Uele= -63.919720115920 13113 SCF= 12 NormRD= 0.000000630253 Uele= -63.919722013394 13114 SCF= 13 NormRD= 0.000000125041 Uele= -63.919721777773 13115 SCF= 14 NormRD= 0.000000040546 Uele= -63.919721681141 13116 SCF= 15 NormRD= 0.000000012543 Uele= -63.919721684351 13117 SCF= 16 NormRD= 0.000000004227 Uele= -63.919721687449 13118 SCF= 17 NormRD= 0.000000000721 Uele= -63.919721689603 13119 SCF= 18 NormRD= 0.000000000320 Uele= -63.919721689072 13120 13121******************************************************* 13122 Total energy (Hartree) at MD =177 13123******************************************************* 13124 13125 Uele. -63.919721689072 13126 13127 Ukin. 164.877948364314 13128 UH0. -1129.859168607080 13129 UH1. 0.938676669753 13130 Una. -178.675862295425 13131 Unl. 26.563335406247 13132 Uxc0. -32.424357656319 13133 Uxc1. -32.424357656319 13134 Ucore. 949.670283526148 13135 Uhub. 0.000000000000 13136 Ucs. 0.000000000000 13137 Uzs. 0.000000000000 13138 Uzo. 0.000000000000 13139 Uef. 0.000000000000 13140 UvdW 0.000000000000 13141 Utot. -231.333502248682 13142 13143 Note: 13144 13145 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13146 13147 Uene: band energy 13148 Ukin: kinetic energy 13149 UH0: electric part of screened Coulomb energy 13150 UH1: difference electron-electron Coulomb energy 13151 Una: neutral atom potential energy 13152 Unl: non-local potential energy 13153 Uxc0: exchange-correlation energy for alpha spin 13154 Uxc1: exchange-correlation energy for beta spin 13155 Ucore: core-core Coulomb energy 13156 Uhub: LDA+U energy 13157 Ucs: constraint energy for spin orientation 13158 Uzs: Zeeman term for spin magnetic moment 13159 Uzo: Zeeman term for orbital magnetic moment 13160 Uef: electric energy by electric field 13161 UvdW: semi-empirical vdW energy 13162 13163 (see also PRB 72, 045121(2005) for the energy contributions) 13164 13165 13166 13167 Chemical potential (Hartree) -0.175781250000 13168 13169*********************************************************** 13170*********************************************************** 13171 SCF history at MD=178 13172*********************************************************** 13173*********************************************************** 13174 13175 SCF= 1 NormRD= 1.000000000000 Uele= -63.915629363226 13176 SCF= 2 NormRD= 0.012594624602 Uele= -63.916701763711 13177 SCF= 3 NormRD= 0.009883808714 Uele= -63.917376045404 13178 SCF= 4 NormRD= 0.003660557437 Uele= -63.918745535568 13179 SCF= 5 NormRD= 0.001429218467 Uele= -63.918734741557 13180 SCF= 6 NormRD= 0.000386145034 Uele= -63.919205280340 13181 SCF= 7 NormRD= 0.000162243010 Uele= -63.919135675844 13182 SCF= 8 NormRD= 0.000069131376 Uele= -63.919099779420 13183 SCF= 9 NormRD= 0.000023032302 Uele= -63.919071323065 13184 SCF= 10 NormRD= 0.000009256618 Uele= -63.919090659486 13185 SCF= 11 NormRD= 0.000001597533 Uele= -63.919087375130 13186 SCF= 12 NormRD= 0.000000743760 Uele= -63.919086354555 13187 SCF= 13 NormRD= 0.000000133693 Uele= -63.919086727728 13188 SCF= 14 NormRD= 0.000000040154 Uele= -63.919086801690 13189 SCF= 15 NormRD= 0.000000011039 Uele= -63.919086750216 13190 SCF= 16 NormRD= 0.000000003840 Uele= -63.919086750270 13191 13192******************************************************* 13193 Total energy (Hartree) at MD =178 13194******************************************************* 13195 13196 Uele. -63.919086750270 13197 13198 Ukin. 164.876146567246 13199 UH0. -1129.806892373167 13200 UH1. 0.938723417315 13201 Una. -178.673988753078 13202 Unl. 26.563631206040 13203 Uxc0. -32.424140297681 13204 Uxc1. -32.424140297681 13205 Ucore. 949.617151340572 13206 Uhub. 0.000000000000 13207 Ucs. 0.000000000000 13208 Uzs. 0.000000000000 13209 Uzo. 0.000000000000 13210 Uef. 0.000000000000 13211 UvdW 0.000000000000 13212 Utot. -231.333509190434 13213 13214 Note: 13215 13216 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13217 13218 Uene: band energy 13219 Ukin: kinetic energy 13220 UH0: electric part of screened Coulomb energy 13221 UH1: difference electron-electron Coulomb energy 13222 Una: neutral atom potential energy 13223 Unl: non-local potential energy 13224 Uxc0: exchange-correlation energy for alpha spin 13225 Uxc1: exchange-correlation energy for beta spin 13226 Ucore: core-core Coulomb energy 13227 Uhub: LDA+U energy 13228 Ucs: constraint energy for spin orientation 13229 Uzs: Zeeman term for spin magnetic moment 13230 Uzo: Zeeman term for orbital magnetic moment 13231 Uef: electric energy by electric field 13232 UvdW: semi-empirical vdW energy 13233 13234 (see also PRB 72, 045121(2005) for the energy contributions) 13235 13236 13237 13238 Chemical potential (Hartree) -0.175781250000 13239 13240*********************************************************** 13241*********************************************************** 13242 SCF history at MD=179 13243*********************************************************** 13244*********************************************************** 13245 13246 SCF= 1 NormRD= 1.000000000000 Uele= -63.918363615185 13247 SCF= 2 NormRD= 0.017609652356 Uele= -63.917975998197 13248 SCF= 3 NormRD= 0.013851387948 Uele= -63.917774869714 13249 SCF= 4 NormRD= 0.002625774843 Uele= -63.916887307204 13250 SCF= 5 NormRD= 0.001045636143 Uele= -63.916300146521 13251 SCF= 6 NormRD= 0.000842256522 Uele= -63.916595300585 13252 SCF= 7 NormRD= 0.000122927958 Uele= -63.916371387472 13253 SCF= 8 NormRD= 0.000058337512 Uele= -63.916401878106 13254 SCF= 9 NormRD= 0.000035100128 Uele= -63.916386326602 13255 SCF= 10 NormRD= 0.000010385099 Uele= -63.916381762515 13256 SCF= 11 NormRD= 0.000001574747 Uele= -63.916382135029 13257 SCF= 12 NormRD= 0.000000783596 Uele= -63.916384771568 13258 SCF= 13 NormRD= 0.000000187339 Uele= -63.916383594329 13259 SCF= 14 NormRD= 0.000000075638 Uele= -63.916383482396 13260 SCF= 15 NormRD= 0.000000020047 Uele= -63.916383524530 13261 SCF= 16 NormRD= 0.000000007369 Uele= -63.916383555465 13262 SCF= 17 NormRD= 0.000000001533 Uele= -63.916383552092 13263 SCF= 18 NormRD= 0.000000000493 Uele= -63.916383548844 13264 SCF= 19 NormRD= 0.000000000182 Uele= -63.916383549226 13265 13266******************************************************* 13267 Total energy (Hartree) at MD =179 13268******************************************************* 13269 13270 Uele. -63.916383549226 13271 13272 Ukin. 164.872471877872 13273 UH0. -1131.748022428465 13274 UH1. 0.938854501034 13275 Una. -178.670190528184 13276 Unl. 26.564167677289 13277 Uxc0. -32.423684476217 13278 Uxc1. -32.423684476217 13279 Ucore. 951.556567800305 13280 Uhub. 0.000000000000 13281 Ucs. 0.000000000000 13282 Uzs. 0.000000000000 13283 Uzo. 0.000000000000 13284 Uef. 0.000000000000 13285 UvdW 0.000000000000 13286 Utot. -231.333520052583 13287 13288 Note: 13289 13290 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13291 13292 Uene: band energy 13293 Ukin: kinetic energy 13294 UH0: electric part of screened Coulomb energy 13295 UH1: difference electron-electron Coulomb energy 13296 Una: neutral atom potential energy 13297 Unl: non-local potential energy 13298 Uxc0: exchange-correlation energy for alpha spin 13299 Uxc1: exchange-correlation energy for beta spin 13300 Ucore: core-core Coulomb energy 13301 Uhub: LDA+U energy 13302 Ucs: constraint energy for spin orientation 13303 Uzs: Zeeman term for spin magnetic moment 13304 Uzo: Zeeman term for orbital magnetic moment 13305 Uef: electric energy by electric field 13306 UvdW: semi-empirical vdW energy 13307 13308 (see also PRB 72, 045121(2005) for the energy contributions) 13309 13310 13311 13312 Chemical potential (Hartree) -0.175781250000 13313 13314*********************************************************** 13315*********************************************************** 13316 SCF history at MD=180 13317*********************************************************** 13318*********************************************************** 13319 13320 SCF= 1 NormRD= 1.000000000000 Uele= -63.920786236385 13321 SCF= 2 NormRD= 0.015820404479 Uele= -63.920014245179 13322 SCF= 3 NormRD= 0.012466150076 Uele= -63.919496962917 13323 SCF= 4 NormRD= 0.003792478935 Uele= -63.917211975389 13324 SCF= 5 NormRD= 0.001476824924 Uele= -63.918658448348 13325 SCF= 6 NormRD= 0.000539489444 Uele= -63.918205657453 13326 SCF= 7 NormRD= 0.000192792177 Uele= -63.918156977485 13327 SCF= 8 NormRD= 0.000070405871 Uele= -63.918245939601 13328 SCF= 9 NormRD= 0.000031572492 Uele= -63.918273954772 13329 SCF= 10 NormRD= 0.000007313128 Uele= -63.918271821527 13330 SCF= 11 NormRD= 0.000001527020 Uele= -63.918270354844 13331 SCF= 12 NormRD= 0.000000794222 Uele= -63.918267901729 13332 SCF= 13 NormRD= 0.000000164228 Uele= -63.918268597988 13333 SCF= 14 NormRD= 0.000000047068 Uele= -63.918268896876 13334 SCF= 15 NormRD= 0.000000017786 Uele= -63.918268834573 13335 SCF= 16 NormRD= 0.000000006074 Uele= -63.918268819032 13336 SCF= 17 NormRD= 0.000000001259 Uele= -63.918268823271 13337 SCF= 18 NormRD= 0.000000000353 Uele= -63.918268825030 13338 SCF= 19 NormRD= 0.000000000169 Uele= -63.918268824601 13339 13340******************************************************* 13341 Total energy (Hartree) at MD =180 13342******************************************************* 13343 13344 Uele. -63.918268824601 13345 13346 Ukin. 164.873922008967 13347 UH0. -1132.292308313504 13348 UH1. 0.938791561363 13349 Una. -178.671321868007 13350 Unl. 26.563600868858 13351 Uxc0. -32.423881555468 13352 Uxc1. -32.423881555468 13353 Ucore. 952.101552490547 13354 Uhub. 0.000000000000 13355 Ucs. 0.000000000000 13356 Uzs. 0.000000000000 13357 Uzo. 0.000000000000 13358 Uef. 0.000000000000 13359 UvdW 0.000000000000 13360 Utot. -231.333526362711 13361 13362 Note: 13363 13364 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13365 13366 Uene: band energy 13367 Ukin: kinetic energy 13368 UH0: electric part of screened Coulomb energy 13369 UH1: difference electron-electron Coulomb energy 13370 Una: neutral atom potential energy 13371 Unl: non-local potential energy 13372 Uxc0: exchange-correlation energy for alpha spin 13373 Uxc1: exchange-correlation energy for beta spin 13374 Ucore: core-core Coulomb energy 13375 Uhub: LDA+U energy 13376 Ucs: constraint energy for spin orientation 13377 Uzs: Zeeman term for spin magnetic moment 13378 Uzo: Zeeman term for orbital magnetic moment 13379 Uef: electric energy by electric field 13380 UvdW: semi-empirical vdW energy 13381 13382 (see also PRB 72, 045121(2005) for the energy contributions) 13383 13384 13385 13386 Chemical potential (Hartree) -0.175781250000 13387 13388*********************************************************** 13389*********************************************************** 13390 SCF history at MD=181 13391*********************************************************** 13392*********************************************************** 13393 13394 SCF= 1 NormRD= 1.000000000000 Uele= -63.919455306237 13395 SCF= 2 NormRD= 0.013848376559 Uele= -63.919494643712 13396 SCF= 3 NormRD= 0.010913305088 Uele= -63.919562614264 13397 SCF= 4 NormRD= 0.003102015552 Uele= -63.919115147836 13398 SCF= 5 NormRD= 0.001264523752 Uele= -63.919315177666 13399 SCF= 6 NormRD= 0.000379326273 Uele= -63.919418951911 13400 SCF= 7 NormRD= 0.000156551350 Uele= -63.919443331891 13401 SCF= 8 NormRD= 0.000061362374 Uele= -63.919450129960 13402 SCF= 9 NormRD= 0.000022218303 Uele= -63.919407140081 13403 SCF= 10 NormRD= 0.000006509532 Uele= -63.919408321613 13404 SCF= 11 NormRD= 0.000001834619 Uele= -63.919415857478 13405 SCF= 12 NormRD= 0.000000776074 Uele= -63.919414256060 13406 SCF= 13 NormRD= 0.000000184628 Uele= -63.919414703501 13407 SCF= 14 NormRD= 0.000000058213 Uele= -63.919414514464 13408 SCF= 15 NormRD= 0.000000017104 Uele= -63.919414480663 13409 SCF= 16 NormRD= 0.000000005219 Uele= -63.919414497287 13410 SCF= 17 NormRD= 0.000000001220 Uele= -63.919414501043 13411 SCF= 18 NormRD= 0.000000000376 Uele= -63.919414499299 13412 SCF= 19 NormRD= 0.000000000161 Uele= -63.919414499153 13413 13414******************************************************* 13415 Total energy (Hartree) at MD =181 13416******************************************************* 13417 13418 Uele. -63.919414499153 13419 13420 Ukin. 164.875808767110 13421 UH0. -1132.371417452171 13422 UH1. 0.938666236174 13423 Una. -178.672290495773 13424 Unl. 26.562978555962 13425 Uxc0. -32.424100765088 13426 Uxc1. -32.424100765088 13427 Ucore. 952.180926549048 13428 Uhub. 0.000000000000 13429 Ucs. 0.000000000000 13430 Uzs. 0.000000000000 13431 Uzo. 0.000000000000 13432 Uef. 0.000000000000 13433 UvdW 0.000000000000 13434 Utot. -231.333529369826 13435 13436 Note: 13437 13438 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13439 13440 Uene: band energy 13441 Ukin: kinetic energy 13442 UH0: electric part of screened Coulomb energy 13443 UH1: difference electron-electron Coulomb energy 13444 Una: neutral atom potential energy 13445 Unl: non-local potential energy 13446 Uxc0: exchange-correlation energy for alpha spin 13447 Uxc1: exchange-correlation energy for beta spin 13448 Ucore: core-core Coulomb energy 13449 Uhub: LDA+U energy 13450 Ucs: constraint energy for spin orientation 13451 Uzs: Zeeman term for spin magnetic moment 13452 Uzo: Zeeman term for orbital magnetic moment 13453 Uef: electric energy by electric field 13454 UvdW: semi-empirical vdW energy 13455 13456 (see also PRB 72, 045121(2005) for the energy contributions) 13457 13458 13459 13460 Chemical potential (Hartree) -0.175781250000 13461 13462*********************************************************** 13463*********************************************************** 13464 SCF history at MD=182 13465*********************************************************** 13466*********************************************************** 13467 13468 SCF= 1 NormRD= 1.000000000000 Uele= -63.918940157066 13469 SCF= 2 NormRD= 0.007626084268 Uele= -63.918895960060 13470 SCF= 3 NormRD= 0.005982875170 Uele= -63.918873024228 13471 SCF= 4 NormRD= 0.001728825188 Uele= -63.918644946967 13472 SCF= 5 NormRD= 0.000685285336 Uele= -63.918554295788 13473 SCF= 6 NormRD= 0.000360581172 Uele= -63.918316986938 13474 SCF= 7 NormRD= 0.000080222096 Uele= -63.918514442283 13475 SCF= 8 NormRD= 0.000045809504 Uele= -63.918466784249 13476 SCF= 9 NormRD= 0.000016531158 Uele= -63.918460394870 13477 SCF= 10 NormRD= 0.000005671401 Uele= -63.918459639861 13478 SCF= 11 NormRD= 0.000001112808 Uele= -63.918459348980 13479 SCF= 12 NormRD= 0.000000501430 Uele= -63.918460722597 13480 SCF= 13 NormRD= 0.000000118416 Uele= -63.918460847938 13481 SCF= 14 NormRD= 0.000000040454 Uele= -63.918460738327 13482 SCF= 15 NormRD= 0.000000012327 Uele= -63.918460690886 13483 SCF= 16 NormRD= 0.000000003951 Uele= -63.918460703674 13484 SCF= 17 NormRD= 0.000000000793 Uele= -63.918460708043 13485 SCF= 18 NormRD= 0.000000000350 Uele= -63.918460706532 13486 SCF= 19 NormRD= 0.000000000080 Uele= -63.918460706465 13487 13488******************************************************* 13489 Total energy (Hartree) at MD =182 13490******************************************************* 13491 13492 Uele. -63.918460706465 13493 13494 Ukin. 164.874582345868 13495 UH0. -1132.365267632899 13496 UH1. 0.938685256700 13497 Una. -178.670752904967 13498 Unl. 26.563112790331 13499 Uxc0. -32.423949305407 13500 Uxc1. -32.423949305407 13501 Ucore. 952.174006041394 13502 Uhub. 0.000000000000 13503 Ucs. 0.000000000000 13504 Uzs. 0.000000000000 13505 Uzo. 0.000000000000 13506 Uef. 0.000000000000 13507 UvdW 0.000000000000 13508 Utot. -231.333532714387 13509 13510 Note: 13511 13512 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13513 13514 Uene: band energy 13515 Ukin: kinetic energy 13516 UH0: electric part of screened Coulomb energy 13517 UH1: difference electron-electron Coulomb energy 13518 Una: neutral atom potential energy 13519 Unl: non-local potential energy 13520 Uxc0: exchange-correlation energy for alpha spin 13521 Uxc1: exchange-correlation energy for beta spin 13522 Ucore: core-core Coulomb energy 13523 Uhub: LDA+U energy 13524 Ucs: constraint energy for spin orientation 13525 Uzs: Zeeman term for spin magnetic moment 13526 Uzo: Zeeman term for orbital magnetic moment 13527 Uef: electric energy by electric field 13528 UvdW: semi-empirical vdW energy 13529 13530 (see also PRB 72, 045121(2005) for the energy contributions) 13531 13532 13533 13534 Chemical potential (Hartree) -0.175781250000 13535 13536*********************************************************** 13537*********************************************************** 13538 SCF history at MD=183 13539*********************************************************** 13540*********************************************************** 13541 13542 SCF= 1 NormRD= 1.000000000000 Uele= -63.917410288601 13543 SCF= 2 NormRD= 0.012096800959 Uele= -63.917223770761 13544 SCF= 3 NormRD= 0.009490280392 Uele= -63.917132213518 13545 SCF= 4 NormRD= 0.002909125495 Uele= -63.916829276815 13546 SCF= 5 NormRD= 0.001048444082 Uele= -63.916664562084 13547 SCF= 6 NormRD= 0.000554561739 Uele= -63.916780943124 13548 SCF= 7 NormRD= 0.000134917697 Uele= -63.916555156242 13549 SCF= 8 NormRD= 0.000030626012 Uele= -63.916638244769 13550 SCF= 9 NormRD= 0.000029196897 Uele= -63.916636044601 13551 SCF= 10 NormRD= 0.000008863495 Uele= -63.916638768815 13552 SCF= 11 NormRD= 0.000001633457 Uele= -63.916634441187 13553 SCF= 12 NormRD= 0.000000814202 Uele= -63.916633888777 13554 SCF= 13 NormRD= 0.000000149748 Uele= -63.916634521220 13555 SCF= 14 NormRD= 0.000000053240 Uele= -63.916634522836 13556 SCF= 15 NormRD= 0.000000014003 Uele= -63.916634469001 13557 SCF= 16 NormRD= 0.000000004485 Uele= -63.916634476788 13558 SCF= 17 NormRD= 0.000000001024 Uele= -63.916634481156 13559 SCF= 18 NormRD= 0.000000000404 Uele= -63.916634480336 13560 13561******************************************************* 13562 Total energy (Hartree) at MD =183 13563******************************************************* 13564 13565 Uele. -63.916634480336 13566 13567 Ukin. 164.872934242760 13568 UH0. -1132.351845399498 13569 UH1. 0.938748884981 13570 Una. -178.669220450746 13571 Unl. 26.563369265947 13572 Uxc0. -32.423756119627 13573 Uxc1. -32.423756119627 13574 Ucore. 952.159988366368 13575 Uhub. 0.000000000000 13576 Ucs. 0.000000000000 13577 Uzs. 0.000000000000 13578 Uzo. 0.000000000000 13579 Uef. 0.000000000000 13580 UvdW 0.000000000000 13581 Utot. -231.333537329443 13582 13583 Note: 13584 13585 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13586 13587 Uene: band energy 13588 Ukin: kinetic energy 13589 UH0: electric part of screened Coulomb energy 13590 UH1: difference electron-electron Coulomb energy 13591 Una: neutral atom potential energy 13592 Unl: non-local potential energy 13593 Uxc0: exchange-correlation energy for alpha spin 13594 Uxc1: exchange-correlation energy for beta spin 13595 Ucore: core-core Coulomb energy 13596 Uhub: LDA+U energy 13597 Ucs: constraint energy for spin orientation 13598 Uzs: Zeeman term for spin magnetic moment 13599 Uzo: Zeeman term for orbital magnetic moment 13600 Uef: electric energy by electric field 13601 UvdW: semi-empirical vdW energy 13602 13603 (see also PRB 72, 045121(2005) for the energy contributions) 13604 13605 13606 13607 Chemical potential (Hartree) -0.175781250000 13608 13609*********************************************************** 13610*********************************************************** 13611 SCF history at MD=184 13612*********************************************************** 13613*********************************************************** 13614 13615 SCF= 1 NormRD= 1.000000000000 Uele= -63.917919312108 13616 SCF= 2 NormRD= 0.013373496249 Uele= -63.917857216677 13617 SCF= 3 NormRD= 0.010520718052 Uele= -63.917802113414 13618 SCF= 4 NormRD= 0.002853263463 Uele= -63.917321088825 13619 SCF= 5 NormRD= 0.001261277513 Uele= -63.917929900279 13620 SCF= 6 NormRD= 0.000396723811 Uele= -63.917712546243 13621 SCF= 7 NormRD= 0.000116173692 Uele= -63.917583390208 13622 SCF= 8 NormRD= 0.000039592528 Uele= -63.917677076197 13623 SCF= 9 NormRD= 0.000031895928 Uele= -63.917676714442 13624 SCF= 10 NormRD= 0.000009277414 Uele= -63.917682093786 13625 SCF= 11 NormRD= 0.000001747624 Uele= -63.917675622946 13626 SCF= 12 NormRD= 0.000000809423 Uele= -63.917675314236 13627 SCF= 13 NormRD= 0.000000189890 Uele= -63.917675872301 13628 SCF= 14 NormRD= 0.000000073180 Uele= -63.917675730572 13629 SCF= 15 NormRD= 0.000000016296 Uele= -63.917675745843 13630 SCF= 16 NormRD= 0.000000005439 Uele= -63.917675761122 13631 SCF= 17 NormRD= 0.000000001142 Uele= -63.917675758703 13632 SCF= 18 NormRD= 0.000000000453 Uele= -63.917675757239 13633 SCF= 19 NormRD= 0.000000000112 Uele= -63.917675757623 13634 13635******************************************************* 13636 Total energy (Hartree) at MD =184 13637******************************************************* 13638 13639 Uele. -63.917675757623 13640 13641 Ukin. 164.874049871837 13642 UH0. -1132.338925260149 13643 UH1. 0.938767580534 13644 Una. -178.671268275463 13645 Unl. 26.563424805517 13646 Uxc0. -32.423899625986 13647 Uxc1. -32.423899625986 13648 Ucore. 952.148209527881 13649 Uhub. 0.000000000000 13650 Ucs. 0.000000000000 13651 Uzs. 0.000000000000 13652 Uzo. 0.000000000000 13653 Uef. 0.000000000000 13654 UvdW 0.000000000000 13655 Utot. -231.333541001815 13656 13657 Note: 13658 13659 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13660 13661 Uene: band energy 13662 Ukin: kinetic energy 13663 UH0: electric part of screened Coulomb energy 13664 UH1: difference electron-electron Coulomb energy 13665 Una: neutral atom potential energy 13666 Unl: non-local potential energy 13667 Uxc0: exchange-correlation energy for alpha spin 13668 Uxc1: exchange-correlation energy for beta spin 13669 Ucore: core-core Coulomb energy 13670 Uhub: LDA+U energy 13671 Ucs: constraint energy for spin orientation 13672 Uzs: Zeeman term for spin magnetic moment 13673 Uzo: Zeeman term for orbital magnetic moment 13674 Uef: electric energy by electric field 13675 UvdW: semi-empirical vdW energy 13676 13677 (see also PRB 72, 045121(2005) for the energy contributions) 13678 13679 13680 13681 Chemical potential (Hartree) -0.175781250000 13682 13683*********************************************************** 13684*********************************************************** 13685 SCF history at MD=185 13686*********************************************************** 13687*********************************************************** 13688 13689 SCF= 1 NormRD= 1.000000000000 Uele= -63.917742890807 13690 SCF= 2 NormRD= 0.008563656703 Uele= -63.917897917038 13691 SCF= 3 NormRD= 0.006737943640 Uele= -63.917950013986 13692 SCF= 4 NormRD= 0.002951809677 Uele= -63.917691021787 13693 SCF= 5 NormRD= 0.000934400944 Uele= -63.918091494832 13694 SCF= 6 NormRD= 0.000286297796 Uele= -63.918153355563 13695 SCF= 7 NormRD= 0.000132943538 Uele= -63.918077856058 13696 SCF= 8 NormRD= 0.000054040658 Uele= -63.918072851038 13697 SCF= 9 NormRD= 0.000014195408 Uele= -63.918099401304 13698 SCF= 10 NormRD= 0.000005600460 Uele= -63.918093699966 13699 SCF= 11 NormRD= 0.000001443210 Uele= -63.918095745361 13700 SCF= 12 NormRD= 0.000000550937 Uele= -63.918095647322 13701 SCF= 13 NormRD= 0.000000125351 Uele= -63.918095196884 13702 SCF= 14 NormRD= 0.000000050380 Uele= -63.918095116948 13703 SCF= 15 NormRD= 0.000000014013 Uele= -63.918095215109 13704 SCF= 16 NormRD= 0.000000004466 Uele= -63.918095216261 13705 SCF= 17 NormRD= 0.000000000755 Uele= -63.918095208593 13706 SCF= 18 NormRD= 0.000000000333 Uele= -63.918095208306 13707 13708******************************************************* 13709 Total energy (Hartree) at MD =185 13710******************************************************* 13711 13712 Uele. -63.918095208306 13713 13714 Ukin. 164.873804263098 13715 UH0. -1132.313112193849 13716 UH1. 0.938755699587 13717 Una. -178.670976071292 13718 Unl. 26.563371441618 13719 Uxc0. -32.423861071836 13720 Uxc1. -32.423861071836 13721 Ucore. 952.122334431142 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. -231.333544573367 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) -0.175781250000 13755 13756*********************************************************** 13757*********************************************************** 13758 SCF history at MD=186 13759*********************************************************** 13760*********************************************************** 13761 13762 SCF= 1 NormRD= 1.000000000000 Uele= -63.919669188480 13763 SCF= 2 NormRD= 0.007772103816 Uele= -63.919283759476 13764 SCF= 3 NormRD= 0.006112457999 Uele= -63.919085193388 13765 SCF= 4 NormRD= 0.001631716015 Uele= -63.919155083592 13766 SCF= 5 NormRD= 0.000614672894 Uele= -63.918998440743 13767 SCF= 6 NormRD= 0.000310562150 Uele= -63.918831704278 13768 SCF= 7 NormRD= 0.000033061355 Uele= -63.918881214687 13769 SCF= 8 NormRD= 0.000013913630 Uele= -63.918883006216 13770 SCF= 9 NormRD= 0.000006108479 Uele= -63.918886970287 13771 SCF= 10 NormRD= 0.000001532727 Uele= -63.918889017864 13772 SCF= 11 NormRD= 0.000000991294 Uele= -63.918886866694 13773 SCF= 12 NormRD= 0.000000510367 Uele= -63.918886948715 13774 SCF= 13 NormRD= 0.000000088039 Uele= -63.918886936893 13775 SCF= 14 NormRD= 0.000000024043 Uele= -63.918887068640 13776 SCF= 15 NormRD= 0.000000011147 Uele= -63.918887077115 13777 SCF= 16 NormRD= 0.000000002559 Uele= -63.918887060794 13778 SCF= 17 NormRD= 0.000000000597 Uele= -63.918887061222 13779 13780******************************************************* 13781 Total energy (Hartree) at MD =186 13782******************************************************* 13783 13784 Uele. -63.918887061222 13785 13786 Ukin. 164.876005692454 13787 UH0. -1132.333706079537 13788 UH1. 0.938750144653 13789 Una. -178.673316599861 13790 Unl. 26.562964488281 13791 Uxc0. -32.424089524934 13792 Uxc1. -32.424089524934 13793 Ucore. 952.143934288616 13794 Uhub. 0.000000000000 13795 Ucs. 0.000000000000 13796 Uzs. 0.000000000000 13797 Uzo. 0.000000000000 13798 Uef. 0.000000000000 13799 UvdW 0.000000000000 13800 Utot. -231.333547115262 13801 13802 Note: 13803 13804 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13805 13806 Uene: band energy 13807 Ukin: kinetic energy 13808 UH0: electric part of screened Coulomb energy 13809 UH1: difference electron-electron Coulomb energy 13810 Una: neutral atom potential energy 13811 Unl: non-local potential energy 13812 Uxc0: exchange-correlation energy for alpha spin 13813 Uxc1: exchange-correlation energy for beta spin 13814 Ucore: core-core Coulomb energy 13815 Uhub: LDA+U energy 13816 Ucs: constraint energy for spin orientation 13817 Uzs: Zeeman term for spin magnetic moment 13818 Uzo: Zeeman term for orbital magnetic moment 13819 Uef: electric energy by electric field 13820 UvdW: semi-empirical vdW energy 13821 13822 (see also PRB 72, 045121(2005) for the energy contributions) 13823 13824 13825 13826 Chemical potential (Hartree) -0.175781250000 13827 13828*********************************************************** 13829*********************************************************** 13830 SCF history at MD=187 13831*********************************************************** 13832*********************************************************** 13833 13834 SCF= 1 NormRD= 1.000000000000 Uele= -63.925288611854 13835 SCF= 2 NormRD= 0.015332187619 Uele= -63.923786271451 13836 SCF= 3 NormRD= 0.012013122343 Uele= -63.922916013762 13837 SCF= 4 NormRD= 0.003688579333 Uele= -63.920666322459 13838 SCF= 5 NormRD= 0.001546264318 Uele= -63.920841874067 13839 SCF= 6 NormRD= 0.000475808529 Uele= -63.920320556929 13840 SCF= 7 NormRD= 0.000192015640 Uele= -63.920386199022 13841 SCF= 8 NormRD= 0.000074707035 Uele= -63.920372203630 13842 SCF= 9 NormRD= 0.000034117992 Uele= -63.920386373625 13843 SCF= 10 NormRD= 0.000009373086 Uele= -63.920392018640 13844 SCF= 11 NormRD= 0.000001727891 Uele= -63.920390944684 13845 SCF= 12 NormRD= 0.000000875376 Uele= -63.920389515731 13846 SCF= 13 NormRD= 0.000000213883 Uele= -63.920389002979 13847 SCF= 14 NormRD= 0.000000068370 Uele= -63.920389319326 13848 SCF= 15 NormRD= 0.000000023202 Uele= -63.920389361804 13849 SCF= 16 NormRD= 0.000000005873 Uele= -63.920389349438 13850 SCF= 17 NormRD= 0.000000001392 Uele= -63.920389338522 13851 SCF= 18 NormRD= 0.000000000488 Uele= -63.920389341920 13852 SCF= 19 NormRD= 0.000000000164 Uele= -63.920389341712 13853 13854******************************************************* 13855 Total energy (Hartree) at MD =187 13856******************************************************* 13857 13858 Uele. -63.920389341712 13859 13860 Ukin. 164.881820460430 13861 UH0. -1132.434489525590 13862 UH1. 0.938713758669 13863 Una. -178.679146882974 13864 Unl. 26.561752178032 13865 Uxc0. -32.424712849269 13866 Uxc1. -32.424712849269 13867 Ucore. 952.247222685495 13868 Uhub. 0.000000000000 13869 Ucs. 0.000000000000 13870 Uzs. 0.000000000000 13871 Uzo. 0.000000000000 13872 Uef. 0.000000000000 13873 UvdW 0.000000000000 13874 Utot. -231.333553024478 13875 13876 Note: 13877 13878 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13879 13880 Uene: band energy 13881 Ukin: kinetic energy 13882 UH0: electric part of screened Coulomb energy 13883 UH1: difference electron-electron Coulomb energy 13884 Una: neutral atom potential energy 13885 Unl: non-local potential energy 13886 Uxc0: exchange-correlation energy for alpha spin 13887 Uxc1: exchange-correlation energy for beta spin 13888 Ucore: core-core Coulomb energy 13889 Uhub: LDA+U energy 13890 Ucs: constraint energy for spin orientation 13891 Uzs: Zeeman term for spin magnetic moment 13892 Uzo: Zeeman term for orbital magnetic moment 13893 Uef: electric energy by electric field 13894 UvdW: semi-empirical vdW energy 13895 13896 (see also PRB 72, 045121(2005) for the energy contributions) 13897 13898 13899 13900 Chemical potential (Hartree) -0.175781250000 13901 13902*********************************************************** 13903*********************************************************** 13904 SCF history at MD=188 13905*********************************************************** 13906*********************************************************** 13907 13908 SCF= 1 NormRD= 1.000000000000 Uele= -63.916820711386 13909 SCF= 2 NormRD= 0.010924898630 Uele= -63.917660971928 13910 SCF= 3 NormRD= 0.008556333936 Uele= -63.918174372735 13911 SCF= 4 NormRD= 0.002886939835 Uele= -63.919606229436 13912 SCF= 5 NormRD= 0.000845046793 Uele= -63.919384504696 13913 SCF= 6 NormRD= 0.000519969641 Uele= -63.919867222314 13914 SCF= 7 NormRD= 0.000143593304 Uele= -63.919822464650 13915 SCF= 8 NormRD= 0.000039360192 Uele= -63.919739198926 13916 SCF= 9 NormRD= 0.000026030543 Uele= -63.919739754453 13917 SCF= 10 NormRD= 0.000008390713 Uele= -63.919745960775 13918 SCF= 11 NormRD= 0.000001477606 Uele= -63.919745721688 13919 SCF= 12 NormRD= 0.000000652011 Uele= -63.919744778104 13920 SCF= 13 NormRD= 0.000000137439 Uele= -63.919745059258 13921 SCF= 14 NormRD= 0.000000041554 Uele= -63.919745141528 13922 SCF= 15 NormRD= 0.000000017427 Uele= -63.919745107401 13923 SCF= 16 NormRD= 0.000000003754 Uele= -63.919745101480 13924 SCF= 17 NormRD= 0.000000001127 Uele= -63.919745105895 13925 SCF= 18 NormRD= 0.000000000359 Uele= -63.919745106714 13926 13927******************************************************* 13928 Total energy (Hartree) at MD =188 13929******************************************************* 13930 13931 Uele. -63.919745106714 13932 13933 Ukin. 164.882759998060 13934 UH0. -1132.497225388585 13935 UH1. 0.938651238564 13936 Una. -178.679194693748 13937 Unl. 26.561340737634 13938 Uxc0. -32.424838488884 13939 Uxc1. -32.424838488884 13940 Ucore. 952.309787568389 13941 Uhub. 0.000000000000 13942 Ucs. 0.000000000000 13943 Uzs. 0.000000000000 13944 Uzo. 0.000000000000 13945 Uef. 0.000000000000 13946 UvdW 0.000000000000 13947 Utot. -231.333557517453 13948 13949 Note: 13950 13951 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 13952 13953 Uene: band energy 13954 Ukin: kinetic energy 13955 UH0: electric part of screened Coulomb energy 13956 UH1: difference electron-electron Coulomb energy 13957 Una: neutral atom potential energy 13958 Unl: non-local potential energy 13959 Uxc0: exchange-correlation energy for alpha spin 13960 Uxc1: exchange-correlation energy for beta spin 13961 Ucore: core-core Coulomb energy 13962 Uhub: LDA+U energy 13963 Ucs: constraint energy for spin orientation 13964 Uzs: Zeeman term for spin magnetic moment 13965 Uzo: Zeeman term for orbital magnetic moment 13966 Uef: electric energy by electric field 13967 UvdW: semi-empirical vdW energy 13968 13969 (see also PRB 72, 045121(2005) for the energy contributions) 13970 13971 13972 13973 Chemical potential (Hartree) -0.175781250000 13974 13975*********************************************************** 13976*********************************************************** 13977 SCF history at MD=189 13978*********************************************************** 13979*********************************************************** 13980 13981 SCF= 1 NormRD= 1.000000000000 Uele= -63.919784524694 13982 SCF= 2 NormRD= 0.013526641828 Uele= -63.919808038867 13983 SCF= 3 NormRD= 0.010657161713 Uele= -63.919832851868 13984 SCF= 4 NormRD= 0.001836323898 Uele= -63.919598679726 13985 SCF= 5 NormRD= 0.000566482165 Uele= -63.919676155545 13986 SCF= 6 NormRD= 0.000714250300 Uele= -63.919571248462 13987 SCF= 7 NormRD= 0.000132920261 Uele= -63.919747011756 13988 SCF= 8 NormRD= 0.000023762051 Uele= -63.919701162293 13989 SCF= 9 NormRD= 0.000013516211 Uele= -63.919700818482 13990 SCF= 10 NormRD= 0.000009510168 Uele= -63.919699155146 13991 SCF= 11 NormRD= 0.000001968357 Uele= -63.919698627594 13992 SCF= 12 NormRD= 0.000000894020 Uele= -63.919700986221 13993 SCF= 13 NormRD= 0.000000163217 Uele= -63.919700756887 13994 SCF= 14 NormRD= 0.000000058750 Uele= -63.919700550513 13995 SCF= 15 NormRD= 0.000000018329 Uele= -63.919700501854 13996 SCF= 16 NormRD= 0.000000003599 Uele= -63.919700535742 13997 SCF= 17 NormRD= 0.000000001482 Uele= -63.919700537395 13998 SCF= 18 NormRD= 0.000000000376 Uele= -63.919700535390 13999 SCF= 19 NormRD= 0.000000000112 Uele= -63.919700535432 14000 14001******************************************************* 14002 Total energy (Hartree) at MD =189 14003******************************************************* 14004 14005 Uele. -63.919700535432 14006 14007 Ukin. 164.880942244655 14008 UH0. -1132.495759178172 14009 UH1. 0.938597523159 14010 Una. -178.676752055579 14011 Unl. 26.561481086768 14012 Uxc0. -32.424665503911 14013 Uxc1. -32.424665503911 14014 Ucore. 952.307260034199 14015 Uhub. 0.000000000000 14016 Ucs. 0.000000000000 14017 Uzs. 0.000000000000 14018 Uzo. 0.000000000000 14019 Uef. 0.000000000000 14020 UvdW 0.000000000000 14021 Utot. -231.333561352793 14022 14023 Note: 14024 14025 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14026 14027 Uene: band energy 14028 Ukin: kinetic energy 14029 UH0: electric part of screened Coulomb energy 14030 UH1: difference electron-electron Coulomb energy 14031 Una: neutral atom potential energy 14032 Unl: non-local potential energy 14033 Uxc0: exchange-correlation energy for alpha spin 14034 Uxc1: exchange-correlation energy for beta spin 14035 Ucore: core-core Coulomb energy 14036 Uhub: LDA+U energy 14037 Ucs: constraint energy for spin orientation 14038 Uzs: Zeeman term for spin magnetic moment 14039 Uzo: Zeeman term for orbital magnetic moment 14040 Uef: electric energy by electric field 14041 UvdW: semi-empirical vdW energy 14042 14043 (see also PRB 72, 045121(2005) for the energy contributions) 14044 14045 14046 14047 Chemical potential (Hartree) -0.175781250000 14048 14049*********************************************************** 14050*********************************************************** 14051 SCF history at MD=190 14052*********************************************************** 14053*********************************************************** 14054 14055 SCF= 1 NormRD= 1.000000000000 Uele= -63.922459758838 14056 SCF= 2 NormRD= 0.013656774161 Uele= -63.922063438538 14057 SCF= 3 NormRD= 0.010718359679 Uele= -63.921848494970 14058 SCF= 4 NormRD= 0.004217488491 Uele= -63.921104494494 14059 SCF= 5 NormRD= 0.001416528876 Uele= -63.921592359476 14060 SCF= 6 NormRD= 0.000307498784 Uele= -63.921543246430 14061 SCF= 7 NormRD= 0.000184419562 Uele= -63.921406561946 14062 SCF= 8 NormRD= 0.000061098460 Uele= -63.921483552350 14063 SCF= 9 NormRD= 0.000020580778 Uele= -63.921500351274 14064 SCF= 10 NormRD= 0.000005715045 Uele= -63.921504996427 14065 SCF= 11 NormRD= 0.000001916501 Uele= -63.921496338619 14066 SCF= 12 NormRD= 0.000000668643 Uele= -63.921497254795 14067 SCF= 13 NormRD= 0.000000161117 Uele= -63.921497777329 14068 SCF= 14 NormRD= 0.000000041531 Uele= -63.921497697733 14069 SCF= 15 NormRD= 0.000000010445 Uele= -63.921497699843 14070 SCF= 16 NormRD= 0.000000005591 Uele= -63.921497696091 14071 SCF= 17 NormRD= 0.000000001204 Uele= -63.921497695931 14072 14073******************************************************* 14074 Total energy (Hartree) at MD =190 14075******************************************************* 14076 14077 Uele. -63.921497695931 14078 14079 Ukin. 164.881040335697 14080 UH0. -1132.505216585849 14081 UH1. 0.938538631690 14082 Una. -178.677113645656 14083 Unl. 26.561523714546 14084 Uxc0. -32.424745639897 14085 Uxc1. -32.424745639897 14086 Ucore. 952.317153238073 14087 Uhub. 0.000000000000 14088 Ucs. 0.000000000000 14089 Uzs. 0.000000000000 14090 Uzo. 0.000000000000 14091 Uef. 0.000000000000 14092 UvdW 0.000000000000 14093 Utot. -231.333565591293 14094 14095 Note: 14096 14097 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14098 14099 Uene: band energy 14100 Ukin: kinetic energy 14101 UH0: electric part of screened Coulomb energy 14102 UH1: difference electron-electron Coulomb energy 14103 Una: neutral atom potential energy 14104 Unl: non-local potential energy 14105 Uxc0: exchange-correlation energy for alpha spin 14106 Uxc1: exchange-correlation energy for beta spin 14107 Ucore: core-core Coulomb energy 14108 Uhub: LDA+U energy 14109 Ucs: constraint energy for spin orientation 14110 Uzs: Zeeman term for spin magnetic moment 14111 Uzo: Zeeman term for orbital magnetic moment 14112 Uef: electric energy by electric field 14113 UvdW: semi-empirical vdW energy 14114 14115 (see also PRB 72, 045121(2005) for the energy contributions) 14116 14117 14118 14119 Chemical potential (Hartree) -0.175781250000 14120 14121*********************************************************** 14122*********************************************************** 14123 SCF history at MD=191 14124*********************************************************** 14125*********************************************************** 14126 14127 SCF= 1 NormRD= 1.000000000000 Uele= -63.926013319136 14128 SCF= 2 NormRD= 0.008416012541 Uele= -63.924855659217 14129 SCF= 3 NormRD= 0.006606078869 Uele= -63.924230355400 14130 SCF= 4 NormRD= 0.002224351959 Uele= -63.924153785210 14131 SCF= 5 NormRD= 0.000814225228 Uele= -63.923235146061 14132 SCF= 6 NormRD= 0.000344212576 Uele= -63.923119533603 14133 SCF= 7 NormRD= 0.000102837685 Uele= -63.922988534894 14134 SCF= 8 NormRD= 0.000032410252 Uele= -63.923084303727 14135 SCF= 9 NormRD= 0.000018475621 Uele= -63.923089311158 14136 SCF= 10 NormRD= 0.000005222221 Uele= -63.923092717886 14137 SCF= 11 NormRD= 0.000001217118 Uele= -63.923089183957 14138 SCF= 12 NormRD= 0.000000558598 Uele= -63.923088150692 14139 SCF= 13 NormRD= 0.000000100879 Uele= -63.923088515690 14140 SCF= 14 NormRD= 0.000000046831 Uele= -63.923088589625 14141 SCF= 15 NormRD= 0.000000009720 Uele= -63.923088584631 14142 SCF= 16 NormRD= 0.000000002991 Uele= -63.923088575023 14143 SCF= 17 NormRD= 0.000000000905 Uele= -63.923088575090 14144 14145******************************************************* 14146 Total energy (Hartree) at MD =191 14147******************************************************* 14148 14149 Uele. -63.923088575090 14150 14151 Ukin. 164.884264732706 14152 UH0. -1132.557315944062 14153 UH1. 0.938507032636 14154 Una. -178.680735647441 14155 Unl. 26.561009755066 14156 Uxc0. -32.425129746891 14157 Uxc1. -32.425129746891 14158 Ucore. 952.370960077725 14159 Uhub. 0.000000000000 14160 Ucs. 0.000000000000 14161 Uzs. 0.000000000000 14162 Uzo. 0.000000000000 14163 Uef. 0.000000000000 14164 UvdW 0.000000000000 14165 Utot. -231.333569487152 14166 14167 Note: 14168 14169 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14170 14171 Uene: band energy 14172 Ukin: kinetic energy 14173 UH0: electric part of screened Coulomb energy 14174 UH1: difference electron-electron Coulomb energy 14175 Una: neutral atom potential energy 14176 Unl: non-local potential energy 14177 Uxc0: exchange-correlation energy for alpha spin 14178 Uxc1: exchange-correlation energy for beta spin 14179 Ucore: core-core Coulomb energy 14180 Uhub: LDA+U energy 14181 Ucs: constraint energy for spin orientation 14182 Uzs: Zeeman term for spin magnetic moment 14183 Uzo: Zeeman term for orbital magnetic moment 14184 Uef: electric energy by electric field 14185 UvdW: semi-empirical vdW energy 14186 14187 (see also PRB 72, 045121(2005) for the energy contributions) 14188 14189 14190 14191 Chemical potential (Hartree) -0.175781250000 14192 14193*********************************************************** 14194*********************************************************** 14195 SCF history at MD=192 14196*********************************************************** 14197*********************************************************** 14198 14199 SCF= 1 NormRD= 1.000000000000 Uele= -63.922241297925 14200 SCF= 2 NormRD= 0.007607151511 Uele= -63.922500497457 14201 SCF= 3 NormRD= 0.005979400617 Uele= -63.922704078384 14202 SCF= 4 NormRD= 0.001852467852 Uele= -63.924462332140 14203 SCF= 5 NormRD= 0.000704486121 Uele= -63.923694465067 14204 SCF= 6 NormRD= 0.000319427199 Uele= -63.923821116677 14205 SCF= 7 NormRD= 0.000080163452 Uele= -63.923868618877 14206 SCF= 8 NormRD= 0.000031759481 Uele= -63.923841908633 14207 SCF= 9 NormRD= 0.000016687991 Uele= -63.923845756880 14208 SCF= 10 NormRD= 0.000004244536 Uele= -63.923849917391 14209 SCF= 11 NormRD= 0.000000775701 Uele= -63.923848389972 14210 SCF= 12 NormRD= 0.000000346090 Uele= -63.923847676895 14211 SCF= 13 NormRD= 0.000000074213 Uele= -63.923848116819 14212 SCF= 14 NormRD= 0.000000023719 Uele= -63.923848130058 14213 SCF= 15 NormRD= 0.000000005842 Uele= -63.923848098407 14214 SCF= 16 NormRD= 0.000000002736 Uele= -63.923848098855 14215 14216******************************************************* 14217 Total energy (Hartree) at MD =192 14218******************************************************* 14219 14220 Uele. -63.923848098855 14221 14222 Ukin. 164.886799408290 14223 UH0. -1132.593512414474 14224 UH1. 0.938507605627 14225 Una. -178.683777023712 14226 Unl. 26.560653559319 14227 Uxc0. -32.425429898682 14228 Uxc1. -32.425429898682 14229 Ucore. 952.408616165887 14230 Uhub. 0.000000000000 14231 Ucs. 0.000000000000 14232 Uzs. 0.000000000000 14233 Uzo. 0.000000000000 14234 Uef. 0.000000000000 14235 UvdW 0.000000000000 14236 Utot. -231.333572496428 14237 14238 Note: 14239 14240 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14241 14242 Uene: band energy 14243 Ukin: kinetic energy 14244 UH0: electric part of screened Coulomb energy 14245 UH1: difference electron-electron Coulomb energy 14246 Una: neutral atom potential energy 14247 Unl: non-local potential energy 14248 Uxc0: exchange-correlation energy for alpha spin 14249 Uxc1: exchange-correlation energy for beta spin 14250 Ucore: core-core Coulomb energy 14251 Uhub: LDA+U energy 14252 Ucs: constraint energy for spin orientation 14253 Uzs: Zeeman term for spin magnetic moment 14254 Uzo: Zeeman term for orbital magnetic moment 14255 Uef: electric energy by electric field 14256 UvdW: semi-empirical vdW energy 14257 14258 (see also PRB 72, 045121(2005) for the energy contributions) 14259 14260 14261 14262 Chemical potential (Hartree) -0.175781250000 14263 14264*********************************************************** 14265*********************************************************** 14266 SCF history at MD=193 14267*********************************************************** 14268*********************************************************** 14269 14270 SCF= 1 NormRD= 1.000000000000 Uele= -63.922524253287 14271 SCF= 2 NormRD= 0.011651926436 Uele= -63.923190612067 14272 SCF= 3 NormRD= 0.009157667020 Uele= -63.923610083049 14273 SCF= 4 NormRD= 0.003479876212 Uele= -63.924559840451 14274 SCF= 5 NormRD= 0.000942589160 Uele= -63.925015555342 14275 SCF= 6 NormRD= 0.000455498195 Uele= -63.924928076496 14276 SCF= 7 NormRD= 0.000102198607 Uele= -63.924976060518 14277 SCF= 8 NormRD= 0.000030218105 Uele= -63.924978323174 14278 SCF= 9 NormRD= 0.000029649710 Uele= -63.924957093735 14279 SCF= 10 NormRD= 0.000008171714 Uele= -63.924964081098 14280 SCF= 11 NormRD= 0.000001540423 Uele= -63.924966398188 14281 SCF= 12 NormRD= 0.000000732437 Uele= -63.924966203711 14282 SCF= 13 NormRD= 0.000000184435 Uele= -63.924966355269 14283 SCF= 14 NormRD= 0.000000061312 Uele= -63.924966190573 14284 SCF= 15 NormRD= 0.000000015431 Uele= -63.924966196014 14285 SCF= 16 NormRD= 0.000000004816 Uele= -63.924966201006 14286 SCF= 17 NormRD= 0.000000000951 Uele= -63.924966203522 14287 SCF= 18 NormRD= 0.000000000304 Uele= -63.924966203849 14288 14289******************************************************* 14290 Total energy (Hartree) at MD =193 14291******************************************************* 14292 14293 Uele. -63.924966203849 14294 14295 Ukin. 164.887765098764 14296 UH0. -1132.594651969793 14297 UH1. 0.938513070243 14298 Una. -178.685016235574 14299 Unl. 26.560469616159 14300 Uxc0. -32.425536921579 14301 Uxc1. -32.425536921579 14302 Ucore. 952.410418256437 14303 Uhub. 0.000000000000 14304 Ucs. 0.000000000000 14305 Uzs. 0.000000000000 14306 Uzo. 0.000000000000 14307 Uef. 0.000000000000 14308 UvdW 0.000000000000 14309 Utot. -231.333576006923 14310 14311 Note: 14312 14313 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14314 14315 Uene: band energy 14316 Ukin: kinetic energy 14317 UH0: electric part of screened Coulomb energy 14318 UH1: difference electron-electron Coulomb energy 14319 Una: neutral atom potential energy 14320 Unl: non-local potential energy 14321 Uxc0: exchange-correlation energy for alpha spin 14322 Uxc1: exchange-correlation energy for beta spin 14323 Ucore: core-core Coulomb energy 14324 Uhub: LDA+U energy 14325 Ucs: constraint energy for spin orientation 14326 Uzs: Zeeman term for spin magnetic moment 14327 Uzo: Zeeman term for orbital magnetic moment 14328 Uef: electric energy by electric field 14329 UvdW: semi-empirical vdW energy 14330 14331 (see also PRB 72, 045121(2005) for the energy contributions) 14332 14333 14334 14335 Chemical potential (Hartree) -0.175781250000 14336 14337*********************************************************** 14338*********************************************************** 14339 SCF history at MD=194 14340*********************************************************** 14341*********************************************************** 14342 14343 SCF= 1 NormRD= 1.000000000000 Uele= -63.923912656954 14344 SCF= 2 NormRD= 0.007593842283 Uele= -63.924490109972 14345 SCF= 3 NormRD= 0.005973377985 Uele= -63.924858200814 14346 SCF= 4 NormRD= 0.001449302635 Uele= -63.925675376059 14347 SCF= 5 NormRD= 0.000505833411 Uele= -63.925734887281 14348 SCF= 6 NormRD= 0.000358486440 Uele= -63.926012075776 14349 SCF= 7 NormRD= 0.000053572211 Uele= -63.926012831367 14350 SCF= 8 NormRD= 0.000019759427 Uele= -63.925948487872 14351 SCF= 9 NormRD= 0.000012580066 Uele= -63.925946947485 14352 SCF= 10 NormRD= 0.000005595551 Uele= -63.925954442790 14353 SCF= 11 NormRD= 0.000000891096 Uele= -63.925953516962 14354 SCF= 12 NormRD= 0.000000413408 Uele= -63.925953483522 14355 SCF= 13 NormRD= 0.000000107890 Uele= -63.925953359098 14356 SCF= 14 NormRD= 0.000000027128 Uele= -63.925953437335 14357 SCF= 15 NormRD= 0.000000008779 Uele= -63.925953416175 14358 SCF= 16 NormRD= 0.000000003212 Uele= -63.925953408737 14359 SCF= 17 NormRD= 0.000000000764 Uele= -63.925953412496 14360 SCF= 18 NormRD= 0.000000000279 Uele= -63.925953413510 14361 SCF= 19 NormRD= 0.000000000091 Uele= -63.925953413138 14362 14363******************************************************* 14364 Total energy (Hartree) at MD =194 14365******************************************************* 14366 14367 Uele. -63.925953413138 14368 14369 Ukin. 164.887582765527 14370 UH0. -1132.597893970943 14371 UH1. 0.938519715943 14372 Una. -178.685056884975 14373 Unl. 26.560482092177 14374 Uxc0. -32.425513255882 14375 Uxc1. -32.425513255882 14376 Ucore. 952.413814814241 14377 Uhub. 0.000000000000 14378 Ucs. 0.000000000000 14379 Uzs. 0.000000000000 14380 Uzo. 0.000000000000 14381 Uef. 0.000000000000 14382 UvdW 0.000000000000 14383 Utot. -231.333577979795 14384 14385 Note: 14386 14387 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14388 14389 Uene: band energy 14390 Ukin: kinetic energy 14391 UH0: electric part of screened Coulomb energy 14392 UH1: difference electron-electron Coulomb energy 14393 Una: neutral atom potential energy 14394 Unl: non-local potential energy 14395 Uxc0: exchange-correlation energy for alpha spin 14396 Uxc1: exchange-correlation energy for beta spin 14397 Ucore: core-core Coulomb energy 14398 Uhub: LDA+U energy 14399 Ucs: constraint energy for spin orientation 14400 Uzs: Zeeman term for spin magnetic moment 14401 Uzo: Zeeman term for orbital magnetic moment 14402 Uef: electric energy by electric field 14403 UvdW: semi-empirical vdW energy 14404 14405 (see also PRB 72, 045121(2005) for the energy contributions) 14406 14407 14408 14409 Chemical potential (Hartree) -0.175781250000 14410 14411*********************************************************** 14412*********************************************************** 14413 SCF history at MD=195 14414*********************************************************** 14415*********************************************************** 14416 14417 SCF= 1 NormRD= 1.000000000000 Uele= -63.927336039379 14418 SCF= 2 NormRD= 0.008297180194 Uele= -63.927359226487 14419 SCF= 3 NormRD= 0.006540787405 Uele= -63.927361371245 14420 SCF= 4 NormRD= 0.002132546700 Uele= -63.926907282652 14421 SCF= 5 NormRD= 0.000723496624 Uele= -63.927258760216 14422 SCF= 6 NormRD= 0.000336587421 Uele= -63.927395604634 14423 SCF= 7 NormRD= 0.000080115939 Uele= -63.927362577943 14424 SCF= 8 NormRD= 0.000057763518 Uele= -63.927374908299 14425 SCF= 9 NormRD= 0.000009574271 Uele= -63.927358383172 14426 SCF= 10 NormRD= 0.000006070675 Uele= -63.927366268732 14427 SCF= 11 NormRD= 0.000000879233 Uele= -63.927365430415 14428 SCF= 12 NormRD= 0.000000394769 Uele= -63.927363904212 14429 SCF= 13 NormRD= 0.000000092770 Uele= -63.927364169272 14430 SCF= 14 NormRD= 0.000000027534 Uele= -63.927364294082 14431 SCF= 15 NormRD= 0.000000010891 Uele= -63.927364310244 14432 SCF= 16 NormRD= 0.000000003290 Uele= -63.927364291049 14433 SCF= 17 NormRD= 0.000000000846 Uele= -63.927364290311 14434 14435******************************************************* 14436 Total energy (Hartree) at MD =195 14437******************************************************* 14438 14439 Uele. -63.927364290311 14440 14441 Ukin. 164.887238647061 14442 UH0. -1133.107077431196 14443 UH1. 0.938523217182 14444 Una. -178.684770796960 14445 Unl. 26.560453926294 14446 Uxc0. -32.425484913102 14447 Uxc1. -32.425484913102 14448 Ucore. 952.923021559651 14449 Uhub. 0.000000000000 14450 Ucs. 0.000000000000 14451 Uzs. 0.000000000000 14452 Uzo. 0.000000000000 14453 Uef. 0.000000000000 14454 UvdW 0.000000000000 14455 Utot. -231.333580704171 14456 14457 Note: 14458 14459 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14460 14461 Uene: band energy 14462 Ukin: kinetic energy 14463 UH0: electric part of screened Coulomb energy 14464 UH1: difference electron-electron Coulomb energy 14465 Una: neutral atom potential energy 14466 Unl: non-local potential energy 14467 Uxc0: exchange-correlation energy for alpha spin 14468 Uxc1: exchange-correlation energy for beta spin 14469 Ucore: core-core Coulomb energy 14470 Uhub: LDA+U energy 14471 Ucs: constraint energy for spin orientation 14472 Uzs: Zeeman term for spin magnetic moment 14473 Uzo: Zeeman term for orbital magnetic moment 14474 Uef: electric energy by electric field 14475 UvdW: semi-empirical vdW energy 14476 14477 (see also PRB 72, 045121(2005) for the energy contributions) 14478 14479 14480 14481 Chemical potential (Hartree) -0.175781250000 14482 14483*********************************************************** 14484*********************************************************** 14485 SCF history at MD=196 14486*********************************************************** 14487*********************************************************** 14488 14489 SCF= 1 NormRD= 1.000000000000 Uele= -63.927354396212 14490 SCF= 2 NormRD= 0.007706617466 Uele= -63.927653196666 14491 SCF= 3 NormRD= 0.006087360128 Uele= -63.927822600107 14492 SCF= 4 NormRD= 0.001205076845 Uele= -63.927839783978 14493 SCF= 5 NormRD= 0.000605157269 Uele= -63.928151908656 14494 SCF= 6 NormRD= 0.000333681301 Uele= -63.928203257072 14495 SCF= 7 NormRD= 0.000060464040 Uele= -63.928197289557 14496 SCF= 8 NormRD= 0.000031962021 Uele= -63.928176017671 14497 SCF= 9 NormRD= 0.000011965862 Uele= -63.928173992064 14498 SCF= 10 NormRD= 0.000004190686 Uele= -63.928167889296 14499 SCF= 11 NormRD= 0.000000622682 Uele= -63.928172709953 14500 SCF= 12 NormRD= 0.000000201940 Uele= -63.928172521728 14501 SCF= 13 NormRD= 0.000000058527 Uele= -63.928172453070 14502 SCF= 14 NormRD= 0.000000020793 Uele= -63.928172420777 14503 SCF= 15 NormRD= 0.000000004614 Uele= -63.928172435168 14504 SCF= 16 NormRD= 0.000000001689 Uele= -63.928172437244 14505 SCF= 17 NormRD= 0.000000000458 Uele= -63.928172435838 14506 SCF= 18 NormRD= 0.000000000158 Uele= -63.928172435541 14507 14508******************************************************* 14509 Total energy (Hartree) at MD =196 14510******************************************************* 14511 14512 Uele. -63.928172435541 14513 14514 Ukin. 164.886377493930 14515 UH0. -1133.103311581393 14516 UH1. 0.938522377845 14517 Una. -178.683765810879 14518 Unl. 26.560531102334 14519 Uxc0. -32.425401675208 14520 Uxc1. -32.425401675208 14521 Ucore. 952.918865971879 14522 Uhub. 0.000000000000 14523 Ucs. 0.000000000000 14524 Uzs. 0.000000000000 14525 Uzo. 0.000000000000 14526 Uef. 0.000000000000 14527 UvdW 0.000000000000 14528 Utot. -231.333583796699 14529 14530 Note: 14531 14532 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14533 14534 Uene: band energy 14535 Ukin: kinetic energy 14536 UH0: electric part of screened Coulomb energy 14537 UH1: difference electron-electron Coulomb energy 14538 Una: neutral atom potential energy 14539 Unl: non-local potential energy 14540 Uxc0: exchange-correlation energy for alpha spin 14541 Uxc1: exchange-correlation energy for beta spin 14542 Ucore: core-core Coulomb energy 14543 Uhub: LDA+U energy 14544 Ucs: constraint energy for spin orientation 14545 Uzs: Zeeman term for spin magnetic moment 14546 Uzo: Zeeman term for orbital magnetic moment 14547 Uef: electric energy by electric field 14548 UvdW: semi-empirical vdW energy 14549 14550 (see also PRB 72, 045121(2005) for the energy contributions) 14551 14552 14553 14554 Chemical potential (Hartree) -0.175781250000 14555 14556*********************************************************** 14557*********************************************************** 14558 SCF history at MD=197 14559*********************************************************** 14560*********************************************************** 14561 14562 SCF= 1 NormRD= 1.000000000000 Uele= -63.931831359462 14563 SCF= 2 NormRD= 0.010183837555 Uele= -63.931096439203 14564 SCF= 3 NormRD= 0.008017333825 Uele= -63.930628430239 14565 SCF= 4 NormRD= 0.002982577631 Uele= -63.928517684470 14566 SCF= 5 NormRD= 0.001090470466 Uele= -63.929090638499 14567 SCF= 6 NormRD= 0.000267484183 Uele= -63.928635023359 14568 SCF= 7 NormRD= 0.000144696491 Uele= -63.928535244251 14569 SCF= 8 NormRD= 0.000044388979 Uele= -63.928574912105 14570 SCF= 9 NormRD= 0.000018482363 Uele= -63.928598316192 14571 SCF= 10 NormRD= 0.000006051882 Uele= -63.928592190318 14572 SCF= 11 NormRD= 0.000001226672 Uele= -63.928589298154 14573 SCF= 12 NormRD= 0.000000538201 Uele= -63.928588912634 14574 SCF= 13 NormRD= 0.000000093014 Uele= -63.928589150059 14575 SCF= 14 NormRD= 0.000000033097 Uele= -63.928589105202 14576 SCF= 15 NormRD= 0.000000008723 Uele= -63.928589126275 14577 SCF= 16 NormRD= 0.000000003144 Uele= -63.928589131385 14578 SCF= 17 NormRD= 0.000000000710 Uele= -63.928589126289 14579 SCF= 18 NormRD= 0.000000000240 Uele= -63.928589126897 14580 14581******************************************************* 14582 Total energy (Hartree) at MD =197 14583******************************************************* 14584 14585 Uele. -63.928589126897 14586 14587 Ukin. 164.885729685188 14588 UH0. -1133.130674942238 14589 UH1. 0.938511244233 14590 Una. -178.682663580425 14591 Unl. 26.560394024738 14592 Uxc0. -32.425336751472 14593 Uxc1. -32.425336751472 14594 Ucore. 952.945788525642 14595 Uhub. 0.000000000000 14596 Ucs. 0.000000000000 14597 Uzs. 0.000000000000 14598 Uzo. 0.000000000000 14599 Uef. 0.000000000000 14600 UvdW 0.000000000000 14601 Utot. -231.333588545805 14602 14603 Note: 14604 14605 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14606 14607 Uene: band energy 14608 Ukin: kinetic energy 14609 UH0: electric part of screened Coulomb energy 14610 UH1: difference electron-electron Coulomb energy 14611 Una: neutral atom potential energy 14612 Unl: non-local potential energy 14613 Uxc0: exchange-correlation energy for alpha spin 14614 Uxc1: exchange-correlation energy for beta spin 14615 Ucore: core-core Coulomb energy 14616 Uhub: LDA+U energy 14617 Ucs: constraint energy for spin orientation 14618 Uzs: Zeeman term for spin magnetic moment 14619 Uzo: Zeeman term for orbital magnetic moment 14620 Uef: electric energy by electric field 14621 UvdW: semi-empirical vdW energy 14622 14623 (see also PRB 72, 045121(2005) for the energy contributions) 14624 14625 14626 14627 Chemical potential (Hartree) -0.175781250000 14628 14629*********************************************************** 14630*********************************************************** 14631 SCF history at MD=198 14632*********************************************************** 14633*********************************************************** 14634 14635 SCF= 1 NormRD= 1.000000000000 Uele= -63.925967179495 14636 SCF= 2 NormRD= 0.011704430649 Uele= -63.926281646032 14637 SCF= 3 NormRD= 0.009188892248 Uele= -63.926558073961 14638 SCF= 4 NormRD= 0.003275074390 Uele= -63.928598744849 14639 SCF= 5 NormRD= 0.001165860868 Uele= -63.927359532802 14640 SCF= 6 NormRD= 0.000362295954 Uele= -63.927537871776 14641 SCF= 7 NormRD= 0.000117832344 Uele= -63.927672407299 14642 SCF= 8 NormRD= 0.000030761827 Uele= -63.927608002902 14643 SCF= 9 NormRD= 0.000021447127 Uele= -63.927587617637 14644 SCF= 10 NormRD= 0.000011270283 Uele= -63.927594388641 14645 SCF= 11 NormRD= 0.000001280313 Uele= -63.927594550567 14646 SCF= 12 NormRD= 0.000000554631 Uele= -63.927595801116 14647 SCF= 13 NormRD= 0.000000200635 Uele= -63.927595831706 14648 SCF= 14 NormRD= 0.000000050938 Uele= -63.927595645900 14649 SCF= 15 NormRD= 0.000000013975 Uele= -63.927595587004 14650 SCF= 16 NormRD= 0.000000005551 Uele= -63.927595610915 14651 SCF= 17 NormRD= 0.000000001142 Uele= -63.927595611253 14652 14653******************************************************* 14654 Total energy (Hartree) at MD =198 14655******************************************************* 14656 14657 Uele. -63.927595611253 14658 14659 Ukin. 164.882656410942 14660 UH0. -1132.645959806334 14661 UH1. 0.938528950075 14662 Una. -178.678897845996 14663 Unl. 26.560575810721 14664 Uxc0. -32.424967912317 14665 Uxc1. -32.424967912317 14666 Ucore. 952.459440280019 14667 Uhub. 0.000000000000 14668 Ucs. 0.000000000000 14669 Uzs. 0.000000000000 14670 Uzo. 0.000000000000 14671 Uef. 0.000000000000 14672 UvdW 0.000000000000 14673 Utot. -231.333592025207 14674 14675 Note: 14676 14677 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14678 14679 Uene: band energy 14680 Ukin: kinetic energy 14681 UH0: electric part of screened Coulomb energy 14682 UH1: difference electron-electron Coulomb energy 14683 Una: neutral atom potential energy 14684 Unl: non-local potential energy 14685 Uxc0: exchange-correlation energy for alpha spin 14686 Uxc1: exchange-correlation energy for beta spin 14687 Ucore: core-core Coulomb energy 14688 Uhub: LDA+U energy 14689 Ucs: constraint energy for spin orientation 14690 Uzs: Zeeman term for spin magnetic moment 14691 Uzo: Zeeman term for orbital magnetic moment 14692 Uef: electric energy by electric field 14693 UvdW: semi-empirical vdW energy 14694 14695 (see also PRB 72, 045121(2005) for the energy contributions) 14696 14697 14698 14699 Chemical potential (Hartree) -0.175781250000 14700 14701*********************************************************** 14702*********************************************************** 14703 SCF history at MD=199 14704*********************************************************** 14705*********************************************************** 14706 14707 SCF= 1 NormRD= 1.000000000000 Uele= -63.927060186832 14708 SCF= 2 NormRD= 0.009266762546 Uele= -63.926908898312 14709 SCF= 3 NormRD= 0.007316322634 Uele= -63.926796949022 14710 SCF= 4 NormRD= 0.001976016000 Uele= -63.926742630668 14711 SCF= 5 NormRD= 0.000758908197 Uele= -63.926910204468 14712 SCF= 6 NormRD= 0.000330771547 Uele= -63.926578334340 14713 SCF= 7 NormRD= 0.000086038561 Uele= -63.926656038696 14714 SCF= 8 NormRD= 0.000048172346 Uele= -63.926656725281 14715 SCF= 9 NormRD= 0.000014804013 Uele= -63.926660649761 14716 SCF= 10 NormRD= 0.000006208880 Uele= -63.926664840595 14717 SCF= 11 NormRD= 0.000001070570 Uele= -63.926662709526 14718 SCF= 12 NormRD= 0.000000551914 Uele= -63.926662438997 14719 SCF= 13 NormRD= 0.000000113549 Uele= -63.926662390955 14720 SCF= 14 NormRD= 0.000000044919 Uele= -63.926662513353 14721 SCF= 15 NormRD= 0.000000012137 Uele= -63.926662475024 14722 SCF= 16 NormRD= 0.000000003156 Uele= -63.926662465306 14723 SCF= 17 NormRD= 0.000000000732 Uele= -63.926662470232 14724 SCF= 18 NormRD= 0.000000000253 Uele= -63.926662470538 14725 14726******************************************************* 14727 Total energy (Hartree) at MD =199 14728******************************************************* 14729 14730 Uele. -63.926662470538 14731 14732 Ukin. 164.883507431615 14733 UH0. -1132.632935327515 14734 UH1. 0.938556048145 14735 Una. -178.680202263318 14736 Unl. 26.560606897871 14737 Uxc0. -32.425041175127 14738 Uxc1. -32.425041175127 14739 Ucore. 952.446953995109 14740 Uhub. 0.000000000000 14741 Ucs. 0.000000000000 14742 Uzs. 0.000000000000 14743 Uzo. 0.000000000000 14744 Uef. 0.000000000000 14745 UvdW 0.000000000000 14746 Utot. -231.333595568346 14747 14748 Note: 14749 14750 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14751 14752 Uene: band energy 14753 Ukin: kinetic energy 14754 UH0: electric part of screened Coulomb energy 14755 UH1: difference electron-electron Coulomb energy 14756 Una: neutral atom potential energy 14757 Unl: non-local potential energy 14758 Uxc0: exchange-correlation energy for alpha spin 14759 Uxc1: exchange-correlation energy for beta spin 14760 Ucore: core-core Coulomb energy 14761 Uhub: LDA+U energy 14762 Ucs: constraint energy for spin orientation 14763 Uzs: Zeeman term for spin magnetic moment 14764 Uzo: Zeeman term for orbital magnetic moment 14765 Uef: electric energy by electric field 14766 UvdW: semi-empirical vdW energy 14767 14768 (see also PRB 72, 045121(2005) for the energy contributions) 14769 14770 14771 14772 Chemical potential (Hartree) -0.175781250000 14773 14774*********************************************************** 14775*********************************************************** 14776 SCF history at MD=200 14777*********************************************************** 14778*********************************************************** 14779 14780 SCF= 1 NormRD= 1.000000000000 Uele= -63.926023229362 14781 SCF= 2 NormRD= 0.005404911984 Uele= -63.925796710775 14782 SCF= 3 NormRD= 0.004257234123 Uele= -63.925652424197 14783 SCF= 4 NormRD= 0.001332495033 Uele= -63.925287265980 14784 SCF= 5 NormRD= 0.000351795367 Uele= -63.925429427218 14785 SCF= 6 NormRD= 0.000210943811 Uele= -63.925317754776 14786 SCF= 7 NormRD= 0.000053062850 Uele= -63.925272437922 14787 SCF= 8 NormRD= 0.000016222413 Uele= -63.925314382815 14788 SCF= 9 NormRD= 0.000011779815 Uele= -63.925317064897 14789 SCF= 10 NormRD= 0.000004377975 Uele= -63.925319301253 14790 SCF= 11 NormRD= 0.000000642406 Uele= -63.925316123118 14791 SCF= 12 NormRD= 0.000000345647 Uele= -63.925316315255 14792 SCF= 13 NormRD= 0.000000080459 Uele= -63.925316353355 14793 SCF= 14 NormRD= 0.000000022704 Uele= -63.925316306158 14794 SCF= 15 NormRD= 0.000000008591 Uele= -63.925316325289 14795 SCF= 16 NormRD= 0.000000001965 Uele= -63.925316318520 14796 SCF= 17 NormRD= 0.000000000572 Uele= -63.925316319857 14797 SCF= 18 NormRD= 0.000000000165 Uele= -63.925316320345 14798 14799******************************************************* 14800 Total energy (Hartree) at MD =200 14801******************************************************* 14802 14803 Uele. -63.925316320345 14804 14805 Ukin. 164.884126935623 14806 UH0. -1132.626126406914 14807 UH1. 0.938589819090 14808 Una. -178.681029044119 14809 Unl. 26.560592784071 14810 Uxc0. -32.425081365140 14811 Uxc1. -32.425081365140 14812 Ucore. 952.440410756634 14813 Uhub. 0.000000000000 14814 Ucs. 0.000000000000 14815 Uzs. 0.000000000000 14816 Uzo. 0.000000000000 14817 Uef. 0.000000000000 14818 UvdW 0.000000000000 14819 Utot. -231.333597885894 14820 14821 Note: 14822 14823 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 14824 14825 Uene: band energy 14826 Ukin: kinetic energy 14827 UH0: electric part of screened Coulomb energy 14828 UH1: difference electron-electron Coulomb energy 14829 Una: neutral atom potential energy 14830 Unl: non-local potential energy 14831 Uxc0: exchange-correlation energy for alpha spin 14832 Uxc1: exchange-correlation energy for beta spin 14833 Ucore: core-core Coulomb energy 14834 Uhub: LDA+U energy 14835 Ucs: constraint energy for spin orientation 14836 Uzs: Zeeman term for spin magnetic moment 14837 Uzo: Zeeman term for orbital magnetic moment 14838 Uef: electric energy by electric field 14839 UvdW: semi-empirical vdW energy 14840 14841 (see also PRB 72, 045121(2005) for the energy contributions) 14842 14843 14844 14845 Chemical potential (Hartree) -0.175781250000 14846 14847*********************************************************** 14848*********************************************************** 14849 Eigenvalues (Hartree) for SCF KS-eq. 14850*********************************************************** 14851*********************************************************** 14852 14853 Chemical Potential (Hartree) = -0.17578125000000 14854 Number of States = 122.00000000000000 14855 HOMO = 61 14856 Eigenvalues 14857 Up-spin Down-spin 14858 1 -1.04121658167710 -1.04121658167710 14859 2 -1.00622489519566 -1.00622489519566 14860 3 -0.98841028638577 -0.98841028638577 14861 4 -0.98073310640923 -0.98073310640923 14862 5 -0.97821616745408 -0.97821616745408 14863 6 -0.97041975858063 -0.97041975858063 14864 7 -0.95384661579406 -0.95384661579406 14865 8 -0.95150591709671 -0.95150591709671 14866 9 -0.92605905110266 -0.92605905110266 14867 10 -0.88663054424656 -0.88663054424656 14868 11 -0.78214330052912 -0.78214330052912 14869 12 -0.76975964100247 -0.76975964100247 14870 13 -0.74379265351940 -0.74379265351940 14871 14 -0.71709305790922 -0.71709305790922 14872 15 -0.68601667478265 -0.68601667478265 14873 16 -0.65100064962743 -0.65100064962743 14874 17 -0.61641565092599 -0.61641565092599 14875 18 -0.58594948454371 -0.58594948454371 14876 19 -0.57777697823098 -0.57777697823098 14877 20 -0.57487350904487 -0.57487350904487 14878 21 -0.56149696946971 -0.56149696946971 14879 22 -0.53089452614927 -0.53089452614927 14880 23 -0.52969216969281 -0.52969216969281 14881 24 -0.51361158194400 -0.51361158194400 14882 25 -0.50608818999242 -0.50608818999242 14883 26 -0.48280470677700 -0.48280470677700 14884 27 -0.47631134586377 -0.47631134586377 14885 28 -0.47017865926492 -0.47017865926492 14886 29 -0.46677998501077 -0.46677998501077 14887 30 -0.45655882528220 -0.45655882528220 14888 31 -0.45244514133614 -0.45244514133614 14889 32 -0.43440656354719 -0.43440656354719 14890 33 -0.42999546153403 -0.42999546153403 14891 34 -0.42574051050068 -0.42574051050068 14892 35 -0.40953694064527 -0.40953694064527 14893 36 -0.40860716723277 -0.40860716723277 14894 37 -0.40351177019033 -0.40351177019033 14895 38 -0.39919544463167 -0.39919544463167 14896 39 -0.39415944089789 -0.39415944089789 14897 40 -0.39126799599686 -0.39126799599686 14898 41 -0.38492897957298 -0.38492897957298 14899 42 -0.37771636838966 -0.37771636838966 14900 43 -0.37477744911744 -0.37477744911744 14901 44 -0.36349293654977 -0.36349293654977 14902 45 -0.35070108246711 -0.35070108246711 14903 46 -0.34179870638907 -0.34179870638907 14904 47 -0.33764316280055 -0.33764316280055 14905 48 -0.33473044797837 -0.33473044797837 14906 49 -0.32890969796800 -0.32890969796800 14907 50 -0.31980947140934 -0.31980947140934 14908 51 -0.29953275402097 -0.29953275402097 14909 52 -0.29600464498704 -0.29600464498704 14910 53 -0.28585293292504 -0.28585293292504 14911 54 -0.27514156785440 -0.27514156785440 14912 55 -0.27424089367742 -0.27424089367742 14913 56 -0.26919782270762 -0.26919782270762 14914 57 -0.25881282627537 -0.25881282627537 14915 58 -0.25382970039327 -0.25382970039327 14916 59 -0.25160287480282 -0.25160287480282 14917 60 -0.23345735889538 -0.23345735889538 14918 61 -0.21910856004265 -0.21910856004265 14919 62 -0.11042741730947 -0.11042741730947 14920 63 -0.08574888578433 -0.08574888578433 14921 64 -0.04204225860734 -0.04204225860734 14922 65 -0.01259598267943 -0.01259598267943 14923 66 -0.00015504798829 -0.00015504798829 14924 67 0.00899421028485 0.00899421028485 14925 68 0.01920544313781 0.01920544313781 14926 69 0.02745423866806 0.02745423866806 14927 70 0.03911866317266 0.03911866317266 14928 71 0.04239755730615 0.04239755730615 14929 72 0.05522395217308 0.05522395217308 14930 73 0.05872009154214 0.05872009154214 14931 74 0.06239073443778 0.06239073443778 14932 75 0.06997220867854 0.06997220867854 14933 76 0.07587559981143 0.07587559981143 14934 77 0.07893516471623 0.07893516471623 14935 78 0.08135225432155 0.08135225432155 14936 79 0.08608957054667 0.08608957054667 14937 80 0.09046864062939 0.09046864062939 14938 81 0.10295581365273 0.10295581365273 14939 82 0.10484059851655 0.10484059851655 14940 83 0.10872842473616 0.10872842473616 14941 84 0.11214006139710 0.11214006139710 14942 85 0.11585530942002 0.11585530942002 14943 86 0.11718956921857 0.11718956921857 14944 87 0.12135534581182 0.12135534581182 14945 88 0.12704712159388 0.12704712159388 14946 89 0.13327925957200 0.13327925957200 14947 90 0.14159380128058 0.14159380128058 14948 91 0.14236060313852 0.14236060313852 14949 92 0.15450448157978 0.15450448157978 14950 93 0.16386273404425 0.16386273404425 14951 94 0.17512243369184 0.17512243369184 14952 95 0.17792998104097 0.17792998104097 14953 96 0.18101108789928 0.18101108789928 14954 97 0.18730806704612 0.18730806704612 14955 98 0.19312552367500 0.19312552367500 14956 99 0.19918336629334 0.19918336629334 14957 100 0.20657896610465 0.20657896610465 14958 101 0.20915865314584 0.20915865314584 14959 102 0.22487472721325 0.22487472721325 14960 103 0.23387026979335 0.23387026979335 14961 104 0.23995405570417 0.23995405570417 14962 105 0.24326117449315 0.24326117449315 14963 106 0.24992031730550 0.24992031730550 14964 107 0.25806142509132 0.25806142509132 14965 108 0.26520464724837 0.26520464724837 14966 109 0.26850246923395 0.26850246923395 14967 110 0.27148409756019 0.27148409756019 14968 111 0.27909860298121 0.27909860298121 14969 112 0.28527423101992 0.28527423101992 14970 113 0.29348118874987 0.29348118874987 14971 114 0.29939265735492 0.29939265735492 14972 115 0.30508401308127 0.30508401308127 14973 116 0.31522102951017 0.31522102951017 14974 117 0.31924515059692 0.31924515059692 14975 118 0.33642715612491 0.33642715612491 14976 119 0.34496438208609 0.34496438208609 14977 120 0.34663378497310 0.34663378497310 14978 121 0.34991361255168 0.34991361255168 14979 122 0.36174748501149 0.36174748501149 14980 123 0.36816761885551 0.36816761885551 14981 124 0.37417151114205 0.37417151114205 14982 125 0.38350189586196 0.38350189586196 14983 126 0.39294285966393 0.39294285966393 14984 127 0.40061652332811 0.40061652332811 14985 128 0.41024076707301 0.41024076707301 14986 129 0.42232396949667 0.42232396949667 14987 130 0.42591218532567 0.42591218532567 14988 131 0.45009988216964 0.45009988216964 14989 132 0.46301509053922 0.46301509053922 14990 133 0.46930003176382 0.46930003176382 14991 134 0.47150943232971 0.47150943232971 14992 135 0.47317499026773 0.47317499026773 14993 136 0.49000019582633 0.49000019582633 14994 137 0.51761949533436 0.51761949533436 14995 138 0.53526886561594 0.53526886561594 14996 139 0.56580015313809 0.56580015313809 14997 140 0.57230629800582 0.57230629800582 14998 141 0.60313517574845 0.60313517574845 14999 142 0.61826866384212 0.61826866384212 15000 143 0.62152493662017 0.62152493662017 15001 144 0.63193007398646 0.63193007398646 15002 145 0.63515216990910 0.63515216990910 15003 146 0.64204503150297 0.64204503150297 15004 147 0.65692895780750 0.65692895780750 15005 148 0.66190051338446 0.66190051338446 15006 149 0.66482917160564 0.66482917160564 15007 150 0.67171413041942 0.67171413041942 15008 151 0.68096597424927 0.68096597424927 15009 152 0.68673510676830 0.68673510676830 15010 153 0.69536596967982 0.69536596967982 15011 154 0.69902251918001 0.69902251918001 15012 155 0.71260429994204 0.71260429994204 15013 156 0.71803858088870 0.71803858088870 15014 157 0.72999711530214 0.72999711530214 15015 158 0.73948455821197 0.73948455821197 15016 159 0.78291866375072 0.78291866375072 15017 160 0.79721135504325 0.79721135504325 15018 161 0.80403136471799 0.80403136471799 15019 162 0.84713249611706 0.84713249611706 15020 163 0.94573773019593 0.94573773019593 15021 164 0.96753450624441 0.96753450624441 15022 165 1.05373104981503 1.05373104981503 15023 166 1.07709955400240 1.07709955400240 15024 167 1.12774744993466 1.12774744993466 15025 168 1.14760424077577 1.14760424077577 15026 169 1.21424167967967 1.21424167967967 15027 170 1.24656704806500 1.24656704806500 15028 171 1.30960586946008 1.30960586946008 15029 172 1.32520762721829 1.32520762721829 15030 173 1.37361689065922 1.37361689065922 15031 174 1.42828983700270 1.42828983700270 15032 175 1.47863021006478 1.47863021006478 15033 176 1.54418073205420 1.54418073205420 15034 177 1.58340818880641 1.58340818880641 15035 178 1.66661383611433 1.66661383611433 15036 179 1.71350015175467 1.71350015175467 15037 180 1.75370180783233 1.75370180783233 15038 181 1.85226176272289 1.85226176272289 15039 182 1.93058399570162 1.93058399570162 15040 183 1.97349705091540 1.97349705091540 15041 184 2.08536980578616 2.08536980578616 15042 185 2.13615505013358 2.13615505013358 15043 186 2.19548096878030 2.19548096878030 15044 187 2.48715100328986 2.48715100328986 15045 188 2.54834486621408 2.54834486621408 15046 189 2.56295206039826 2.56295206039826 15047 190 2.58523889258869 2.58523889258869 15048 191 2.63756741520465 2.63756741520465 15049 192 3.16298234486207 3.16298234486207 15050 193 3.21427560445007 3.21427560445007 15051 194 3.36894238514713 3.36894238514713 15052 195 3.44166127612808 3.44166127612808 15053 196 3.61439590509731 3.61439590509731 15054 197 3.68682308648796 3.68682308648796 15055 198 3.90869821054567 3.90869821054567 15056 199 4.04807763048654 4.04807763048654 15057 200 4.30299037672115 4.30299037672115 15058 15059*********************************************************** 15060*********************************************************** 15061 History of geometry optimization 15062*********************************************************** 15063*********************************************************** 15064 15065 MD_iter SD_scaling |Maximum force| Maximum step Utot 15066 (Hartree/Bohr) (Ang) (Hartree) 15067 15068 1 1.25981732 0.17266687 0.10583545 -231.21049706 15069 2 1.25981732 0.12161705 0.08107803 -231.26202039 15070 3 1.25981732 0.07885287 0.05256858 -231.28439280 15071 4 1.25981732 0.06314377 0.04209585 -231.29123845 15072 5 3.14954331 0.04158864 0.06931440 -231.29626447 15073 6 3.14954331 0.09576134 0.10583545 -231.29400565 15074 7 0.62990866 0.18191818 0.06063939 -231.28585402 15075 8 0.62990866 0.02089717 0.00696572 -231.30375225 15076 9 1.57477166 0.00974621 0.00812185 -231.30440588 15077 10 1.57477166 0.00956412 0.00797010 -231.30526282 15078 11 1.57477166 0.00915004 0.00762503 -231.30601212 15079 12 1.57477166 0.00929566 0.00774639 -231.30668820 15080 13 3.93692914 0.00867281 0.01806836 -231.30730012 15081 14 3.93692914 0.02334341 0.04863211 -231.30830707 15082 15 3.93692914 0.09094722 0.10583545 -231.30310309 15083 16 0.78738583 0.20012682 0.08338618 -231.29209738 15084 17 0.78738583 0.05789058 0.02412107 -231.30806477 15085 18 0.78738583 0.00772209 0.00321754 -231.31075012 15086 19 0.78738583 0.00773722 0.00322384 -231.31096816 15087 20 0.78738583 0.00559980 0.00296329 -231.31115414 15088 21 0.78738583 0.00546326 0.10583545 -231.31138140 15089 22 0.78738583 0.00704929 0.08353937 -231.31714229 15090 23 0.78738583 0.01048908 0.03815434 -231.31876828 15091 24 0.78738583 0.01100547 0.00199070 -231.31910015 15092 25 0.78738583 0.01439931 0.04093800 -231.31888325 15093 26 0.78738583 0.00413093 0.03867872 -231.32039439 15094 27 0.78738583 0.00560374 0.01584275 -231.32123468 15095 28 0.78738583 0.00363533 0.05265672 -231.32236972 15096 29 0.78738583 0.00618724 0.03424018 -231.32339803 15097 30 0.78738583 0.00537617 0.08200381 -231.32431764 15098 31 0.78738583 0.00764525 0.01880459 -231.32542805 15099 32 0.78738583 0.00764889 0.02144796 -231.32580126 15100 33 0.78738583 0.00584424 0.04175677 -231.32624079 15101 34 0.78738583 0.00636096 0.01282498 -231.32708863 15102 35 0.78738583 0.00500835 0.01509484 -231.32762001 15103 36 0.78738583 0.00524723 0.03671545 -231.32793613 15104 37 0.78738583 0.00530556 0.01616115 -231.32828515 15105 38 0.78738583 0.00389385 0.01416651 -231.32856903 15106 39 0.78738583 0.00214051 0.01866302 -231.32883006 15107 40 0.78738583 0.00258581 0.01468433 -231.32899302 15108 41 0.78738583 0.00292914 0.01708367 -231.32921838 15109 42 0.78738583 0.00258680 0.01053814 -231.32945519 15110 43 0.78738583 0.00327742 0.01600657 -231.32965191 15111 44 0.78738583 0.00262559 0.01077615 -231.32979805 15112 45 0.78738583 0.00268198 0.01439542 -231.32993682 15113 46 0.78738583 0.00200434 0.00894372 -231.33008997 15114 47 0.78738583 0.00173506 0.01509017 -231.33020991 15115 48 0.78738583 0.00194014 0.00886082 -231.33036599 15116 49 0.78738583 0.00177480 0.01687087 -231.33048592 15117 50 0.78738583 0.00163650 0.00827229 -231.33062116 15118 51 0.78738583 0.00166335 0.01710943 -231.33072477 15119 52 0.78738583 0.00270591 0.01667384 -231.33090308 15120 53 0.78738583 0.00246871 0.01272568 -231.33109090 15121 54 0.78738583 0.00160575 0.00764735 -231.33123731 15122 55 0.78738583 0.00275274 0.01387964 -231.33135326 15123 56 0.78738583 0.00271486 0.01675404 -231.33148844 15124 57 0.78738583 0.00200727 0.00775173 -231.33163217 15125 58 0.78738583 0.00128662 0.00616375 -231.33170946 15126 59 0.78738583 0.00111003 0.00726038 -231.33175714 15127 60 0.78738583 0.00113030 0.00659747 -231.33180077 15128 61 0.78738583 0.00100952 0.01032470 -231.33184496 15129 62 0.78738583 0.00120588 0.00684389 -231.33188150 15130 63 0.78738583 0.00097006 0.00820522 -231.33190668 15131 64 0.78738583 0.00125086 0.00943748 -231.33194656 15132 65 0.78738583 0.00095349 0.00700827 -231.33198535 15133 66 0.78738583 0.00096908 0.00538836 -231.33203009 15134 67 0.78738583 0.00075241 0.01116229 -231.33206531 15135 68 0.78738583 0.00151188 0.02168929 -231.33210162 15136 69 0.78738583 0.00111849 0.01984717 -231.33215512 15137 70 0.78738583 0.00134181 0.02068055 -231.33219182 15138 71 0.78738583 0.00134880 0.00155630 -231.33220172 15139 72 0.78738583 0.00095569 0.03996033 -231.33221276 15140 73 0.78738583 0.00242262 0.01669031 -231.33225066 15141 74 0.78738583 0.00104509 0.00401659 -231.33228547 15142 75 0.78738583 0.00067679 0.00480619 -231.33228728 15143 76 0.78738583 0.00059891 0.00383580 -231.33229250 15144 77 0.78738583 0.00081284 0.01439573 -231.33231696 15145 78 0.78738583 0.00099420 0.01610308 -231.33236515 15146 79 0.78738583 0.00061849 0.00357713 -231.33238836 15147 80 0.78738583 0.00055138 0.00487025 -231.33240494 15148 81 0.78738583 0.00080556 0.00202049 -231.33242384 15149 82 0.78738583 0.00076718 0.00974123 -231.33243640 15150 83 0.78738583 0.00066150 0.00762079 -231.33247208 15151 84 0.78738583 0.00068306 0.00246211 -231.33248557 15152 85 0.78738583 0.00055465 0.00372700 -231.33249725 15153 86 0.78738583 0.00051037 0.00345064 -231.33251065 15154 87 0.78738583 0.00049801 0.00346074 -231.33251960 15155 88 0.78738583 0.00043751 0.00335997 -231.33252687 15156 89 0.78738583 0.00038911 0.00865283 -231.33253596 15157 90 0.78738583 0.00058227 0.00296436 -231.33254969 15158 91 0.78738583 0.00059480 0.00367890 -231.33255860 15159 92 0.78738583 0.00041599 0.00277439 -231.33256981 15160 93 0.78738583 0.00048089 0.00282171 -231.33257625 15161 94 0.78738583 0.00048119 0.00565880 -231.33258362 15162 95 0.78738583 0.00052098 0.00472413 -231.33259195 15163 96 0.78738583 0.00048544 0.00647193 -231.33260000 15164 97 0.78738583 0.00055100 0.00565219 -231.33261192 15165 98 0.78738583 0.00055028 0.00398895 -231.33262284 15166 99 0.78738583 0.00054137 0.00382823 -231.33263211 15167 100 0.78738583 0.00043316 0.00940836 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0.78738583 0.00061194 0.00973728 -231.33305593 15186 119 0.78738583 0.00054214 0.00402531 -231.33306816 15187 120 0.78738583 0.00059047 0.00304663 -231.33307797 15188 121 0.78738583 0.00066019 0.00626953 -231.33309044 15189 122 0.78738583 0.00067007 0.00271204 -231.33310347 15190 123 0.78738583 0.00056579 0.00196308 -231.33311469 15191 124 0.78738583 0.00065425 0.00478655 -231.33312587 15192 125 0.78738583 0.00064657 0.00583839 -231.33313917 15193 126 0.78738583 0.00040532 0.00471219 -231.33314772 15194 127 0.78738583 0.00041818 0.00450413 -231.33315201 15195 128 0.78738583 0.00058002 0.00236127 -231.33315748 15196 129 0.78738583 0.00042165 0.00375152 -231.33316384 15197 130 0.78738583 0.00043988 0.00330888 -231.33316914 15198 131 0.78738583 0.00050899 0.00469351 -231.33317404 15199 132 0.78738583 0.00041687 0.00171134 -231.33317940 15200 133 0.78738583 0.00036444 0.00366118 -231.33318650 15201 134 0.78738583 0.00045259 0.00682839 -231.33319266 15202 135 0.78738583 0.00056718 0.00350540 -231.33319734 15203 136 0.78738583 0.00041015 0.00222237 -231.33320242 15204 137 0.78738583 0.00024020 0.00424825 -231.33320729 15205 138 0.78738583 0.00050961 0.00145414 -231.33321114 15206 139 0.78738583 0.00040216 0.00357350 -231.33321473 15207 140 0.78738583 0.00036427 0.00659611 -231.33321931 15208 141 0.78738583 0.00043363 0.00320890 -231.33322225 15209 142 0.78738583 0.00031935 0.00126500 -231.33322708 15210 143 0.78738583 0.00031408 0.00205584 -231.33323032 15211 144 0.78738583 0.00029336 0.00234590 -231.33323285 15212 145 0.78738583 0.00032171 0.00438930 -231.33323807 15213 146 0.78738583 0.00044963 0.00982322 -231.33324450 15214 147 0.78738583 0.00051935 0.00885503 -231.33325506 15215 148 0.78738583 0.00043286 0.00632978 -231.33326185 15216 149 0.78738583 0.00041313 0.00824883 -231.33327050 15217 150 0.78738583 0.00042217 0.02721053 -231.33328095 15218 151 0.78738583 0.00104619 0.05356908 -231.33330719 15219 152 0.78738583 0.00147226 0.06709598 -231.33329302 15220 153 0.78738583 0.00135705 0.00342803 -231.33331617 15221 154 0.78738583 0.00120351 0.02181990 -231.33331325 15222 155 0.78738583 0.00122239 0.10583545 -231.33335198 15223 156 0.78738583 0.00694349 0.10583545 -231.33291333 15224 157 0.78738583 0.00123709 0.02781174 -231.33336437 15225 158 0.78738583 0.00077551 0.03068745 -231.33332428 15226 159 0.78738583 0.00118576 0.01600950 -231.33337631 15227 160 0.78738583 0.00078804 0.01383331 -231.33336276 15228 161 0.78738583 0.00117537 0.01767859 -231.33338553 15229 162 0.78738583 0.00154864 0.02096242 -231.33338272 15230 163 0.78738583 0.00095994 0.00854330 -231.33337997 15231 164 0.78738583 0.00119152 0.02705873 -231.33338814 15232 165 0.78738583 0.00183468 0.02164489 -231.33338732 15233 166 0.78738583 0.00134272 0.00732766 -231.33339344 15234 167 0.78738583 0.00117492 0.00815828 -231.33339262 15235 168 0.78738583 0.00117312 0.08480816 -231.33340814 15236 169 0.78738583 0.00182361 0.07149037 -231.33336964 15237 170 0.78738583 0.00077478 0.00635268 -231.33344075 15238 171 0.78738583 0.00068232 0.03884022 -231.33345221 15239 172 0.78738583 0.00051605 0.01807674 -231.33346538 15240 173 0.78738583 0.00043539 0.00604235 -231.33347815 15241 174 0.78738583 0.00037863 0.00397647 -231.33348015 15242 175 0.78738583 0.00031151 0.00474707 -231.33348831 15243 176 0.78738583 0.00042578 0.00404371 -231.33349896 15244 177 0.78738583 0.00042300 0.00415909 -231.33350225 15245 178 0.78738583 0.00040518 0.00602953 -231.33350919 15246 179 0.78738583 0.00036572 0.00605275 -231.33352005 15247 180 0.78738583 0.00038381 0.00346277 -231.33352636 15248 181 0.78738583 0.00038528 0.00179696 -231.33352937 15249 182 0.78738583 0.00032758 0.00354317 -231.33353271 15250 183 0.78738583 0.00043991 0.00241144 -231.33353733 15251 184 0.78738583 0.00023464 0.00340200 -231.33354100 15252 185 0.78738583 0.00035439 0.00168102 -231.33354457 15253 186 0.78738583 0.00032651 0.00482862 -231.33354712 15254 187 0.78738583 0.00044916 0.00360678 -231.33355302 15255 188 0.78738583 0.00035540 0.00324386 -231.33355752 15256 189 0.78738583 0.00027617 0.00363491 -231.33356135 15257 190 0.78738583 0.00029494 0.00398696 -231.33356559 15258 191 0.78738583 0.00024857 0.00295168 -231.33356949 15259 192 0.78738583 0.00021941 0.00373018 -231.33357250 15260 193 0.78738583 0.00024213 0.00358929 -231.33357601 15261 194 0.78738583 0.00024572 0.00467719 -231.33357798 15262 195 0.78738583 0.00031910 0.00179536 -231.33358070 15263 196 0.78738583 0.00029411 0.00395610 -231.33358380 15264 197 0.78738583 0.00026569 0.00750887 -231.33358855 15265 198 0.78738583 0.00033348 0.00195766 -231.33359203 15266 199 0.78738583 0.00027447 0.00223641 -231.33359557 15267 200 0.78738583 0.00022969 0.00362350 -231.33359789 15268 15269*********************************************************** 15270*********************************************************** 15271 Mulliken populations 15272*********************************************************** 15273*********************************************************** 15274 15275 Total spin moment (muB) 0.000000000 15276 15277 Up spin Down spin Sum Diff 15278 1 C 1.916786178 1.916786178 3.833572356 0.000000000 15279 2 C 2.249723107 2.249723107 4.499446214 0.000000000 15280 3 C 2.089107537 2.089107537 4.178215074 0.000000000 15281 4 O 3.152460647 3.152460647 6.304921293 0.000000000 15282 5 O 3.224018136 3.224018136 6.448036272 0.000000000 15283 6 C 1.881484708 1.881484708 3.762969417 0.000000000 15284 7 C 2.108168315 2.108168315 4.216336630 0.000000000 15285 8 O 3.218063867 3.218063867 6.436127734 0.000000000 15286 9 C 2.083799695 2.083799695 4.167599390 0.000000000 15287 10 O 3.197997429 3.197997429 6.395994859 0.000000000 15288 11 N 2.723355564 2.723355564 5.446711128 0.000000000 15289 12 C 2.079399977 2.079399977 4.158799955 0.000000000 15290 13 C 1.909673959 1.909673959 3.819347917 0.000000000 15291 14 C 2.084613929 2.084613929 4.169227858 0.000000000 15292 15 O 3.221426375 3.221426375 6.442852750 0.000000000 15293 16 C 2.397542755 2.397542755 4.795085509 0.000000000 15294 17 C 2.202608251 2.202608251 4.405216502 0.000000000 15295 18 O 3.223498004 3.223498004 6.446996008 0.000000000 15296 19 O 3.223092060 3.223092060 6.446184120 0.000000000 15297 20 H 0.330602508 0.330602508 0.661205016 0.000000000 15298 21 H 0.317109011 0.317109011 0.634218022 0.000000000 15299 22 H 0.330432383 0.330432383 0.660864766 0.000000000 15300 23 H 0.320723244 0.320723244 0.641446489 0.000000000 15301 24 O 3.183338810 3.183338810 6.366677620 0.000000000 15302 25 H 0.322019205 0.322019205 0.644038409 0.000000000 15303 26 H 0.375181776 0.375181776 0.750363551 0.000000000 15304 27 H 0.329478152 0.329478152 0.658956305 0.000000000 15305 28 H 0.332142840 0.332142840 0.664285681 0.000000000 15306 29 H 0.299665477 0.299665477 0.599330954 0.000000000 15307 30 H 0.334909141 0.334909141 0.669818281 0.000000000 15308 31 O 3.206344057 3.206344057 6.412688113 0.000000000 15309 32 H 0.325987484 0.325987484 0.651974968 0.000000000 15310 33 H 0.362858251 0.362858251 0.725716503 0.000000000 15311 34 H 0.349578003 0.349578003 0.699156007 0.000000000 15312 35 H 0.326174808 0.326174808 0.652349617 0.000000000 15313 36 H 0.342379371 0.342379371 0.684758742 0.000000000 15314 37 H 0.351957338 0.351957338 0.703914677 0.000000000 15315 38 H 0.354373953 0.354373953 0.708747907 0.000000000 15316 39 H 0.361412857 0.361412857 0.722825715 0.000000000 15317 40 H 0.356510836 0.356510836 0.713021673 0.000000000 15318 15319 Sum of MulP: up = 61.00000 down = 61.00000 15320 total= 122.00000 ideal(neutral)= 122.00000 15321 15322 15323 Decomposed Mulliken populations 15324 15325 1 C Up spin Down spin Sum Diff 15326 multiple 15327 s 0 0.439460545 0.439460545 0.878921090 0.000000000 15328 sum over m 0.439460545 0.439460545 0.878921090 0.000000000 15329 s 1 0.026158874 0.026158874 0.052317748 0.000000000 15330 sum over m 0.026158874 0.026158874 0.052317748 0.000000000 15331 sum over m+mul 0.465619419 0.465619419 0.931238838 0.000000000 15332 px 0 0.471092729 0.471092729 0.942185458 0.000000000 15333 py 0 0.505244760 0.505244760 1.010489520 0.000000000 15334 pz 0 0.474829271 0.474829271 0.949658541 0.000000000 15335 sum over m 1.451166759 1.451166759 2.902333519 0.000000000 15336 sum over m+mul 1.451166759 1.451166759 2.902333519 0.000000000 15337 15338 2 C Up spin Down spin Sum Diff 15339 multiple 15340 s 0 0.453328966 0.453328966 0.906657932 0.000000000 15341 sum over m 0.453328966 0.453328966 0.906657932 0.000000000 15342 s 1 0.012139856 0.012139856 0.024279712 0.000000000 15343 sum over m 0.012139856 0.012139856 0.024279712 0.000000000 15344 sum over m+mul 0.465468822 0.465468822 0.930937644 0.000000000 15345 px 0 0.602655631 0.602655631 1.205311263 0.000000000 15346 py 0 0.570238242 0.570238242 1.140476483 0.000000000 15347 pz 0 0.611360412 0.611360412 1.222720824 0.000000000 15348 sum over m 1.784254285 1.784254285 3.568508570 0.000000000 15349 sum over m+mul 1.784254285 1.784254285 3.568508570 0.000000000 15350 15351 3 C Up spin Down spin Sum Diff 15352 multiple 15353 s 0 0.457972349 0.457972349 0.915944699 0.000000000 15354 sum over m 0.457972349 0.457972349 0.915944699 0.000000000 15355 s 1 0.020103577 0.020103577 0.040207155 0.000000000 15356 sum over m 0.020103577 0.020103577 0.040207155 0.000000000 15357 sum over m+mul 0.478075927 0.478075927 0.956151853 0.000000000 15358 px 0 0.539216781 0.539216781 1.078433563 0.000000000 15359 py 0 0.531890717 0.531890717 1.063781435 0.000000000 15360 pz 0 0.539924112 0.539924112 1.079848223 0.000000000 15361 sum over m 1.611031610 1.611031610 3.222063220 0.000000000 15362 sum over m+mul 1.611031610 1.611031610 3.222063220 0.000000000 15363 15364 4 O Up spin Down spin Sum Diff 15365 multiple 15366 s 0 0.886897715 0.886897715 1.773795430 0.000000000 15367 sum over m 0.886897715 0.886897715 1.773795430 0.000000000 15368 s 1 -0.005681502 -0.005681502 -0.011363004 0.000000000 15369 sum over m -0.005681502 -0.005681502 -0.011363004 0.000000000 15370 sum over m+mul 0.881216213 0.881216213 1.762432425 0.000000000 15371 px 0 0.605362671 0.605362671 1.210725341 0.000000000 15372 py 0 0.922174261 0.922174261 1.844348522 0.000000000 15373 pz 0 0.743707502 0.743707502 1.487415004 0.000000000 15374 sum over m 2.271244434 2.271244434 4.542488868 0.000000000 15375 sum over m+mul 2.271244434 2.271244434 4.542488868 0.000000000 15376 15377 5 O Up spin Down spin Sum Diff 15378 multiple 15379 s 0 0.899876229 0.899876229 1.799752459 0.000000000 15380 sum over m 0.899876229 0.899876229 1.799752459 0.000000000 15381 s 1 -0.003348749 -0.003348749 -0.006697498 0.000000000 15382 sum over m -0.003348749 -0.003348749 -0.006697498 0.000000000 15383 sum over m+mul 0.896527480 0.896527480 1.793054961 0.000000000 15384 px 0 0.826904280 0.826904280 1.653808561 0.000000000 15385 py 0 0.712571598 0.712571598 1.425143196 0.000000000 15386 pz 0 0.788014777 0.788014777 1.576029554 0.000000000 15387 sum over m 2.327490656 2.327490656 4.654981311 0.000000000 15388 sum over m+mul 2.327490656 2.327490656 4.654981311 0.000000000 15389 15390 6 C Up spin Down spin Sum Diff 15391 multiple 15392 s 0 0.434098984 0.434098984 0.868197969 0.000000000 15393 sum over m 0.434098984 0.434098984 0.868197969 0.000000000 15394 s 1 0.041743807 0.041743807 0.083487615 0.000000000 15395 sum over m 0.041743807 0.041743807 0.083487615 0.000000000 15396 sum over m+mul 0.475842792 0.475842792 0.951685584 0.000000000 15397 px 0 0.469072764 0.469072764 0.938145527 0.000000000 15398 py 0 0.477454847 0.477454847 0.954909694 0.000000000 15399 pz 0 0.459114306 0.459114306 0.918228611 0.000000000 15400 sum over m 1.405641916 1.405641916 2.811283833 0.000000000 15401 sum over m+mul 1.405641916 1.405641916 2.811283833 0.000000000 15402 15403 7 C Up spin Down spin Sum Diff 15404 multiple 15405 s 0 0.438191750 0.438191750 0.876383501 0.000000000 15406 sum over m 0.438191750 0.438191750 0.876383501 0.000000000 15407 s 1 0.013744324 0.013744324 0.027488648 0.000000000 15408 sum over m 0.013744324 0.013744324 0.027488648 0.000000000 15409 sum over m+mul 0.451936074 0.451936074 0.903872149 0.000000000 15410 px 0 0.476888652 0.476888652 0.953777304 0.000000000 15411 py 0 0.609854150 0.609854150 1.219708300 0.000000000 15412 pz 0 0.569489439 0.569489439 1.138978877 0.000000000 15413 sum over m 1.656232240 1.656232240 3.312464481 0.000000000 15414 sum over m+mul 1.656232240 1.656232240 3.312464481 0.000000000 15415 15416 8 O Up spin Down spin Sum Diff 15417 multiple 15418 s 0 0.892260983 0.892260983 1.784521965 0.000000000 15419 sum over m 0.892260983 0.892260983 1.784521965 0.000000000 15420 s 1 -0.003653417 -0.003653417 -0.007306834 0.000000000 15421 sum over m -0.003653417 -0.003653417 -0.007306834 0.000000000 15422 sum over m+mul 0.888607566 0.888607566 1.777215131 0.000000000 15423 px 0 0.824094523 0.824094523 1.648189046 0.000000000 15424 py 0 0.697199747 0.697199747 1.394399495 0.000000000 15425 pz 0 0.808162031 0.808162031 1.616324061 0.000000000 15426 sum over m 2.329456301 2.329456301 4.658912603 0.000000000 15427 sum over m+mul 2.329456301 2.329456301 4.658912603 0.000000000 15428 15429 9 C Up spin Down spin Sum Diff 15430 multiple 15431 s 0 0.463219741 0.463219741 0.926439483 0.000000000 15432 sum over m 0.463219741 0.463219741 0.926439483 0.000000000 15433 s 1 0.018657772 0.018657772 0.037315544 0.000000000 15434 sum over m 0.018657772 0.018657772 0.037315544 0.000000000 15435 sum over m+mul 0.481877514 0.481877514 0.963755027 0.000000000 15436 px 0 0.430061044 0.430061044 0.860122089 0.000000000 15437 py 0 0.621586487 0.621586487 1.243172975 0.000000000 15438 pz 0 0.550274650 0.550274650 1.100549300 0.000000000 15439 sum over m 1.601922181 1.601922181 3.203844363 0.000000000 15440 sum over m+mul 1.601922181 1.601922181 3.203844363 0.000000000 15441 15442 10 O Up spin Down spin Sum Diff 15443 multiple 15444 s 0 0.908004536 0.908004536 1.816009072 0.000000000 15445 sum over m 0.908004536 0.908004536 1.816009072 0.000000000 15446 s 1 0.000322282 0.000322282 0.000644563 0.000000000 15447 sum over m 0.000322282 0.000322282 0.000644563 0.000000000 15448 sum over m+mul 0.908326818 0.908326818 1.816653635 0.000000000 15449 px 0 0.739299313 0.739299313 1.478598626 0.000000000 15450 py 0 0.828441095 0.828441095 1.656882189 0.000000000 15451 pz 0 0.721930204 0.721930204 1.443860409 0.000000000 15452 sum over m 2.289670612 2.289670612 4.579341224 0.000000000 15453 sum over m+mul 2.289670612 2.289670612 4.579341224 0.000000000 15454 15455 11 N Up spin Down spin Sum Diff 15456 multiple 15457 s 0 0.713423760 0.713423760 1.426847520 0.000000000 15458 sum over m 0.713423760 0.713423760 1.426847520 0.000000000 15459 s 1 0.012442880 0.012442880 0.024885760 0.000000000 15460 sum over m 0.012442880 0.012442880 0.024885760 0.000000000 15461 sum over m+mul 0.725866640 0.725866640 1.451733280 0.000000000 15462 px 0 0.626264764 0.626264764 1.252529528 0.000000000 15463 py 0 0.618104572 0.618104572 1.236209143 0.000000000 15464 pz 0 0.753119588 0.753119588 1.506239176 0.000000000 15465 sum over m 1.997488924 1.997488924 3.994977848 0.000000000 15466 sum over m+mul 1.997488924 1.997488924 3.994977848 0.000000000 15467 15468 12 C Up spin Down spin Sum Diff 15469 multiple 15470 s 0 0.456913246 0.456913246 0.913826492 0.000000000 15471 sum over m 0.456913246 0.456913246 0.913826492 0.000000000 15472 s 1 0.020209594 0.020209594 0.040419189 0.000000000 15473 sum over m 0.020209594 0.020209594 0.040419189 0.000000000 15474 sum over m+mul 0.477122840 0.477122840 0.954245681 0.000000000 15475 px 0 0.616083887 0.616083887 1.232167774 0.000000000 15476 py 0 0.468666277 0.468666277 0.937332554 0.000000000 15477 pz 0 0.517526973 0.517526973 1.035053946 0.000000000 15478 sum over m 1.602277137 1.602277137 3.204554274 0.000000000 15479 sum over m+mul 1.602277137 1.602277137 3.204554274 0.000000000 15480 15481 13 C Up spin Down spin Sum Diff 15482 multiple 15483 s 0 0.412112656 0.412112656 0.824225312 0.000000000 15484 sum over m 0.412112656 0.412112656 0.824225312 0.000000000 15485 s 1 0.034857377 0.034857377 0.069714754 0.000000000 15486 sum over m 0.034857377 0.034857377 0.069714754 0.000000000 15487 sum over m+mul 0.446970033 0.446970033 0.893940066 0.000000000 15488 px 0 0.532262740 0.532262740 1.064525481 0.000000000 15489 py 0 0.444338365 0.444338365 0.888676731 0.000000000 15490 pz 0 0.486102820 0.486102820 0.972205640 0.000000000 15491 sum over m 1.462703926 1.462703926 2.925407851 0.000000000 15492 sum over m+mul 1.462703926 1.462703926 2.925407851 0.000000000 15493 15494 14 C Up spin Down spin Sum Diff 15495 multiple 15496 s 0 0.458087323 0.458087323 0.916174647 0.000000000 15497 sum over m 0.458087323 0.458087323 0.916174647 0.000000000 15498 s 1 0.018470325 0.018470325 0.036940650 0.000000000 15499 sum over m 0.018470325 0.018470325 0.036940650 0.000000000 15500 sum over m+mul 0.476557649 0.476557649 0.953115297 0.000000000 15501 px 0 0.630979427 0.630979427 1.261958855 0.000000000 15502 py 0 0.482976412 0.482976412 0.965952825 0.000000000 15503 pz 0 0.494100441 0.494100441 0.988200882 0.000000000 15504 sum over m 1.608056280 1.608056280 3.216112561 0.000000000 15505 sum over m+mul 1.608056280 1.608056280 3.216112561 0.000000000 15506 15507 15 O Up spin Down spin Sum Diff 15508 multiple 15509 s 0 0.896259392 0.896259392 1.792518783 0.000000000 15510 sum over m 0.896259392 0.896259392 1.792518783 0.000000000 15511 s 1 -0.005810079 -0.005810079 -0.011620157 0.000000000 15512 sum over m -0.005810079 -0.005810079 -0.011620157 0.000000000 15513 sum over m+mul 0.890449313 0.890449313 1.780898626 0.000000000 15514 px 0 0.823131113 0.823131113 1.646262227 0.000000000 15515 py 0 0.763474494 0.763474494 1.526948988 0.000000000 15516 pz 0 0.744371455 0.744371455 1.488742910 0.000000000 15517 sum over m 2.330977062 2.330977062 4.661954124 0.000000000 15518 sum over m+mul 2.330977062 2.330977062 4.661954124 0.000000000 15519 15520 16 C Up spin Down spin Sum Diff 15521 multiple 15522 s 0 0.491666728 0.491666728 0.983333457 0.000000000 15523 sum over m 0.491666728 0.491666728 0.983333457 0.000000000 15524 s 1 0.002937331 0.002937331 0.005874663 0.000000000 15525 sum over m 0.002937331 0.002937331 0.005874663 0.000000000 15526 sum over m+mul 0.494604060 0.494604060 0.989208119 0.000000000 15527 px 0 0.568232965 0.568232965 1.136465930 0.000000000 15528 py 0 0.681382508 0.681382508 1.362765015 0.000000000 15529 pz 0 0.653323223 0.653323223 1.306646445 0.000000000 15530 sum over m 1.902938695 1.902938695 3.805877390 0.000000000 15531 sum over m+mul 1.902938695 1.902938695 3.805877390 0.000000000 15532 15533 17 C Up spin Down spin Sum Diff 15534 multiple 15535 s 0 0.488958027 0.488958027 0.977916053 0.000000000 15536 sum over m 0.488958027 0.488958027 0.977916053 0.000000000 15537 s 1 0.009534034 0.009534034 0.019068068 0.000000000 15538 sum over m 0.009534034 0.009534034 0.019068068 0.000000000 15539 sum over m+mul 0.498492060 0.498492060 0.996984121 0.000000000 15540 px 0 0.639850588 0.639850588 1.279701176 0.000000000 15541 py 0 0.458545907 0.458545907 0.917091813 0.000000000 15542 pz 0 0.605719696 0.605719696 1.211439392 0.000000000 15543 sum over m 1.704116191 1.704116191 3.408232381 0.000000000 15544 sum over m+mul 1.704116191 1.704116191 3.408232381 0.000000000 15545 15546 18 O Up spin Down spin Sum Diff 15547 multiple 15548 s 0 0.893378807 0.893378807 1.786757614 0.000000000 15549 sum over m 0.893378807 0.893378807 1.786757614 0.000000000 15550 s 1 -0.004565810 -0.004565810 -0.009131621 0.000000000 15551 sum over m -0.004565810 -0.004565810 -0.009131621 0.000000000 15552 sum over m+mul 0.888812997 0.888812997 1.777625993 0.000000000 15553 px 0 0.908480897 0.908480897 1.816961795 0.000000000 15554 py 0 0.668144654 0.668144654 1.336289307 0.000000000 15555 pz 0 0.758059457 0.758059457 1.516118913 0.000000000 15556 sum over m 2.334685008 2.334685008 4.669370015 0.000000000 15557 sum over m+mul 2.334685008 2.334685008 4.669370015 0.000000000 15558 15559 19 O Up spin Down spin Sum Diff 15560 multiple 15561 s 0 0.887379878 0.887379878 1.774759756 0.000000000 15562 sum over m 0.887379878 0.887379878 1.774759756 0.000000000 15563 s 1 -0.005945957 -0.005945957 -0.011891915 0.000000000 15564 sum over m -0.005945957 -0.005945957 -0.011891915 0.000000000 15565 sum over m+mul 0.881433921 0.881433921 1.762867841 0.000000000 15566 px 0 0.864992673 0.864992673 1.729985346 0.000000000 15567 py 0 0.678618791 0.678618791 1.357237581 0.000000000 15568 pz 0 0.798046676 0.798046676 1.596093351 0.000000000 15569 sum over m 2.341658139 2.341658139 4.683316278 0.000000000 15570 sum over m+mul 2.341658139 2.341658139 4.683316278 0.000000000 15571 15572 20 H Up spin Down spin Sum Diff 15573 multiple 15574 s 0 0.376386196 0.376386196 0.752772392 0.000000000 15575 sum over m 0.376386196 0.376386196 0.752772392 0.000000000 15576 s 1 0.013134530 0.013134530 0.026269060 0.000000000 15577 sum over m 0.013134530 0.013134530 0.026269060 0.000000000 15578 sum over m+mul 0.389520726 0.389520726 0.779041452 0.000000000 15579 px 0 -0.026721581 -0.026721581 -0.053443161 0.000000000 15580 py 0 -0.017772245 -0.017772245 -0.035544490 0.000000000 15581 pz 0 -0.014424392 -0.014424392 -0.028848785 0.000000000 15582 sum over m -0.058918218 -0.058918218 -0.117836436 0.000000000 15583 sum over m+mul -0.058918218 -0.058918218 -0.117836436 0.000000000 15584 15585 21 H Up spin Down spin Sum Diff 15586 multiple 15587 s 0 0.361286281 0.361286281 0.722572563 0.000000000 15588 sum over m 0.361286281 0.361286281 0.722572563 0.000000000 15589 s 1 0.014121294 0.014121294 0.028242588 0.000000000 15590 sum over m 0.014121294 0.014121294 0.028242588 0.000000000 15591 sum over m+mul 0.375407575 0.375407575 0.750815151 0.000000000 15592 px 0 -0.012731608 -0.012731608 -0.025463217 0.000000000 15593 py 0 -0.027828368 -0.027828368 -0.055656736 0.000000000 15594 pz 0 -0.017738588 -0.017738588 -0.035477176 0.000000000 15595 sum over m -0.058298564 -0.058298564 -0.116597129 0.000000000 15596 sum over m+mul -0.058298564 -0.058298564 -0.116597129 0.000000000 15597 15598 22 H Up spin Down spin Sum Diff 15599 multiple 15600 s 0 0.369914678 0.369914678 0.739829355 0.000000000 15601 sum over m 0.369914678 0.369914678 0.739829355 0.000000000 15602 s 1 0.012675323 0.012675323 0.025350646 0.000000000 15603 sum over m 0.012675323 0.012675323 0.025350646 0.000000000 15604 sum over m+mul 0.382590001 0.382590001 0.765180001 0.000000000 15605 px 0 -0.025921049 -0.025921049 -0.051842097 0.000000000 15606 py 0 -0.004196729 -0.004196729 -0.008393457 0.000000000 15607 pz 0 -0.022039840 -0.022039840 -0.044079680 0.000000000 15608 sum over m -0.052157618 -0.052157618 -0.104315235 0.000000000 15609 sum over m+mul -0.052157618 -0.052157618 -0.104315235 0.000000000 15610 15611 23 H Up spin Down spin Sum Diff 15612 multiple 15613 s 0 0.261115052 0.261115052 0.522230104 0.000000000 15614 sum over m 0.261115052 0.261115052 0.522230104 0.000000000 15615 s 1 0.019583743 0.019583743 0.039167487 0.000000000 15616 sum over m 0.019583743 0.019583743 0.039167487 0.000000000 15617 sum over m+mul 0.280698796 0.280698796 0.561397591 0.000000000 15618 px 0 0.026622424 0.026622424 0.053244849 0.000000000 15619 py 0 -0.007622920 -0.007622920 -0.015245840 0.000000000 15620 pz 0 0.021024945 0.021024945 0.042049889 0.000000000 15621 sum over m 0.040024449 0.040024449 0.080048898 0.000000000 15622 sum over m+mul 0.040024449 0.040024449 0.080048898 0.000000000 15623 15624 24 O Up spin Down spin Sum Diff 15625 multiple 15626 s 0 0.959383950 0.959383950 1.918767900 0.000000000 15627 sum over m 0.959383950 0.959383950 1.918767900 0.000000000 15628 s 1 0.003616703 0.003616703 0.007233405 0.000000000 15629 sum over m 0.003616703 0.003616703 0.007233405 0.000000000 15630 sum over m+mul 0.963000652 0.963000652 1.926001305 0.000000000 15631 px 0 0.669019336 0.669019336 1.338038671 0.000000000 15632 py 0 0.689417326 0.689417326 1.378834651 0.000000000 15633 pz 0 0.861901496 0.861901496 1.723802993 0.000000000 15634 sum over m 2.220338158 2.220338158 4.440676315 0.000000000 15635 sum over m+mul 2.220338158 2.220338158 4.440676315 0.000000000 15636 15637 25 H Up spin Down spin Sum Diff 15638 multiple 15639 s 0 0.354177022 0.354177022 0.708354045 0.000000000 15640 sum over m 0.354177022 0.354177022 0.708354045 0.000000000 15641 s 1 0.015881401 0.015881401 0.031762803 0.000000000 15642 sum over m 0.015881401 0.015881401 0.031762803 0.000000000 15643 sum over m+mul 0.370058424 0.370058424 0.740116847 0.000000000 15644 px 0 -0.026830087 -0.026830087 -0.053660174 0.000000000 15645 py 0 -0.010813335 -0.010813335 -0.021626670 0.000000000 15646 pz 0 -0.010395798 -0.010395798 -0.020791595 0.000000000 15647 sum over m -0.048039219 -0.048039219 -0.096078438 0.000000000 15648 sum over m+mul -0.048039219 -0.048039219 -0.096078438 0.000000000 15649 15650 26 H Up spin Down spin Sum Diff 15651 multiple 15652 s 0 0.268784306 0.268784306 0.537568612 0.000000000 15653 sum over m 0.268784306 0.268784306 0.537568612 0.000000000 15654 s 1 0.016481660 0.016481660 0.032963319 0.000000000 15655 sum over m 0.016481660 0.016481660 0.032963319 0.000000000 15656 sum over m+mul 0.285265966 0.285265966 0.570531932 0.000000000 15657 px 0 0.047495588 0.047495588 0.094991175 0.000000000 15658 py 0 0.000684690 0.000684690 0.001369380 0.000000000 15659 pz 0 0.041735532 0.041735532 0.083471063 0.000000000 15660 sum over m 0.089915810 0.089915810 0.179831619 0.000000000 15661 sum over m+mul 0.089915810 0.089915810 0.179831619 0.000000000 15662 15663 27 H Up spin Down spin Sum Diff 15664 multiple 15665 s 0 0.347339997 0.347339997 0.694679994 0.000000000 15666 sum over m 0.347339997 0.347339997 0.694679994 0.000000000 15667 s 1 0.015308091 0.015308091 0.030616183 0.000000000 15668 sum over m 0.015308091 0.015308091 0.030616183 0.000000000 15669 sum over m+mul 0.362648088 0.362648088 0.725296177 0.000000000 15670 px 0 -0.011922073 -0.011922073 -0.023844145 0.000000000 15671 py 0 -0.002551694 -0.002551694 -0.005103388 0.000000000 15672 pz 0 -0.018696169 -0.018696169 -0.037392338 0.000000000 15673 sum over m -0.033169936 -0.033169936 -0.066339872 0.000000000 15674 sum over m+mul -0.033169936 -0.033169936 -0.066339872 0.000000000 15675 15676 28 H Up spin Down spin Sum Diff 15677 multiple 15678 s 0 0.257490128 0.257490128 0.514980256 0.000000000 15679 sum over m 0.257490128 0.257490128 0.514980256 0.000000000 15680 s 1 0.016954960 0.016954960 0.033909921 0.000000000 15681 sum over m 0.016954960 0.016954960 0.033909921 0.000000000 15682 sum over m+mul 0.274445088 0.274445088 0.548890176 0.000000000 15683 px 0 0.024834705 0.024834705 0.049669409 0.000000000 15684 py 0 0.028906784 0.028906784 0.057813568 0.000000000 15685 pz 0 0.003956264 0.003956264 0.007912527 0.000000000 15686 sum over m 0.057697752 0.057697752 0.115395504 0.000000000 15687 sum over m+mul 0.057697752 0.057697752 0.115395504 0.000000000 15688 15689 29 H Up spin Down spin Sum Diff 15690 multiple 15691 s 0 0.294162274 0.294162274 0.588324547 0.000000000 15692 sum over m 0.294162274 0.294162274 0.588324547 0.000000000 15693 s 1 0.012905073 0.012905073 0.025810145 0.000000000 15694 sum over m 0.012905073 0.012905073 0.025810145 0.000000000 15695 sum over m+mul 0.307067346 0.307067346 0.614134692 0.000000000 15696 px 0 -0.010283135 -0.010283135 -0.020566270 0.000000000 15697 py 0 -0.018729674 -0.018729674 -0.037459347 0.000000000 15698 pz 0 0.021610940 0.021610940 0.043221880 0.000000000 15699 sum over m -0.007401869 -0.007401869 -0.014803738 0.000000000 15700 sum over m+mul -0.007401869 -0.007401869 -0.014803738 0.000000000 15701 15702 30 H Up spin Down spin Sum Diff 15703 multiple 15704 s 0 0.367582452 0.367582452 0.735164904 0.000000000 15705 sum over m 0.367582452 0.367582452 0.735164904 0.000000000 15706 s 1 0.013011644 0.013011644 0.026023288 0.000000000 15707 sum over m 0.013011644 0.013011644 0.026023288 0.000000000 15708 sum over m+mul 0.380594096 0.380594096 0.761188192 0.000000000 15709 px 0 -0.005664667 -0.005664667 -0.011329334 0.000000000 15710 py 0 -0.020834067 -0.020834067 -0.041668133 0.000000000 15711 pz 0 -0.019186222 -0.019186222 -0.038372443 0.000000000 15712 sum over m -0.045684956 -0.045684956 -0.091369911 0.000000000 15713 sum over m+mul -0.045684956 -0.045684956 -0.091369911 0.000000000 15714 15715 31 O Up spin Down spin Sum Diff 15716 multiple 15717 s 0 0.943399432 0.943399432 1.886798864 0.000000000 15718 sum over m 0.943399432 0.943399432 1.886798864 0.000000000 15719 s 1 0.003166756 0.003166756 0.006333513 0.000000000 15720 sum over m 0.003166756 0.003166756 0.006333513 0.000000000 15721 sum over m+mul 0.946566188 0.946566188 1.893132377 0.000000000 15722 px 0 0.833265819 0.833265819 1.666531638 0.000000000 15723 py 0 0.695119649 0.695119649 1.390239297 0.000000000 15724 pz 0 0.731392401 0.731392401 1.462784801 0.000000000 15725 sum over m 2.259777868 2.259777868 4.519555736 0.000000000 15726 sum over m+mul 2.259777868 2.259777868 4.519555736 0.000000000 15727 15728 32 H Up spin Down spin Sum Diff 15729 multiple 15730 s 0 0.360438736 0.360438736 0.720877472 0.000000000 15731 sum over m 0.360438736 0.360438736 0.720877472 0.000000000 15732 s 1 0.013703453 0.013703453 0.027406906 0.000000000 15733 sum over m 0.013703453 0.013703453 0.027406906 0.000000000 15734 sum over m+mul 0.374142189 0.374142189 0.748284378 0.000000000 15735 px 0 -0.004980527 -0.004980527 -0.009961054 0.000000000 15736 py 0 -0.023131001 -0.023131001 -0.046262002 0.000000000 15737 pz 0 -0.020043177 -0.020043177 -0.040086354 0.000000000 15738 sum over m -0.048154705 -0.048154705 -0.096309410 0.000000000 15739 sum over m+mul -0.048154705 -0.048154705 -0.096309410 0.000000000 15740 15741 33 H Up spin Down spin Sum Diff 15742 multiple 15743 s 0 0.274829952 0.274829952 0.549659905 0.000000000 15744 sum over m 0.274829952 0.274829952 0.549659905 0.000000000 15745 s 1 0.020155392 0.020155392 0.040310784 0.000000000 15746 sum over m 0.020155392 0.020155392 0.040310784 0.000000000 15747 sum over m+mul 0.294985344 0.294985344 0.589970688 0.000000000 15748 px 0 0.037475623 0.037475623 0.074951246 0.000000000 15749 py 0 0.016094477 0.016094477 0.032188954 0.000000000 15750 pz 0 0.014302807 0.014302807 0.028605615 0.000000000 15751 sum over m 0.067872907 0.067872907 0.135745814 0.000000000 15752 sum over m+mul 0.067872907 0.067872907 0.135745814 0.000000000 15753 15754 34 H Up spin Down spin Sum Diff 15755 multiple 15756 s 0 0.385423549 0.385423549 0.770847099 0.000000000 15757 sum over m 0.385423549 0.385423549 0.770847099 0.000000000 15758 s 1 0.012075938 0.012075938 0.024151875 0.000000000 15759 sum over m 0.012075938 0.012075938 0.024151875 0.000000000 15760 sum over m+mul 0.397499487 0.397499487 0.794998974 0.000000000 15761 px 0 -0.019127127 -0.019127127 -0.038254254 0.000000000 15762 py 0 -0.012979905 -0.012979905 -0.025959810 0.000000000 15763 pz 0 -0.015814452 -0.015814452 -0.031628903 0.000000000 15764 sum over m -0.047921484 -0.047921484 -0.095842968 0.000000000 15765 sum over m+mul -0.047921484 -0.047921484 -0.095842968 0.000000000 15766 15767 35 H Up spin Down spin Sum Diff 15768 multiple 15769 s 0 0.369542954 0.369542954 0.739085907 0.000000000 15770 sum over m 0.369542954 0.369542954 0.739085907 0.000000000 15771 s 1 0.013666778 0.013666778 0.027333555 0.000000000 15772 sum over m 0.013666778 0.013666778 0.027333555 0.000000000 15773 sum over m+mul 0.383209731 0.383209731 0.766419462 0.000000000 15774 px 0 -0.029015790 -0.029015790 -0.058031581 0.000000000 15775 py 0 -0.001596880 -0.001596880 -0.003193761 0.000000000 15776 pz 0 -0.026422252 -0.026422252 -0.052844504 0.000000000 15777 sum over m -0.057034923 -0.057034923 -0.114069846 0.000000000 15778 sum over m+mul -0.057034923 -0.057034923 -0.114069846 0.000000000 15779 15780 36 H Up spin Down spin Sum Diff 15781 multiple 15782 s 0 0.379433952 0.379433952 0.758867903 0.000000000 15783 sum over m 0.379433952 0.379433952 0.758867903 0.000000000 15784 s 1 0.011992184 0.011992184 0.023984368 0.000000000 15785 sum over m 0.011992184 0.011992184 0.023984368 0.000000000 15786 sum over m+mul 0.391426135 0.391426135 0.782852271 0.000000000 15787 px 0 -0.024967790 -0.024967790 -0.049935580 0.000000000 15788 py 0 -0.019998827 -0.019998827 -0.039997654 0.000000000 15789 pz 0 -0.004080148 -0.004080148 -0.008160295 0.000000000 15790 sum over m -0.049046765 -0.049046765 -0.098093529 0.000000000 15791 sum over m+mul -0.049046765 -0.049046765 -0.098093529 0.000000000 15792 15793 37 H Up spin Down spin Sum Diff 15794 multiple 15795 s 0 0.382718832 0.382718832 0.765437663 0.000000000 15796 sum over m 0.382718832 0.382718832 0.765437663 0.000000000 15797 s 1 0.011015188 0.011015188 0.022030376 0.000000000 15798 sum over m 0.011015188 0.011015188 0.022030376 0.000000000 15799 sum over m+mul 0.393734019 0.393734019 0.787468039 0.000000000 15800 px 0 -0.021205631 -0.021205631 -0.042411262 0.000000000 15801 py 0 -0.009505454 -0.009505454 -0.019010908 0.000000000 15802 pz 0 -0.011065596 -0.011065596 -0.022131192 0.000000000 15803 sum over m -0.041776681 -0.041776681 -0.083553362 0.000000000 15804 sum over m+mul -0.041776681 -0.041776681 -0.083553362 0.000000000 15805 15806 38 H Up spin Down spin Sum Diff 15807 multiple 15808 s 0 0.384515676 0.384515676 0.769031352 0.000000000 15809 sum over m 0.384515676 0.384515676 0.769031352 0.000000000 15810 s 1 0.011247628 0.011247628 0.022495257 0.000000000 15811 sum over m 0.011247628 0.011247628 0.022495257 0.000000000 15812 sum over m+mul 0.395763304 0.395763304 0.791526609 0.000000000 15813 px 0 -0.007448702 -0.007448702 -0.014897403 0.000000000 15814 py 0 -0.014453606 -0.014453606 -0.028907213 0.000000000 15815 pz 0 -0.019487043 -0.019487043 -0.038974086 0.000000000 15816 sum over m -0.041389351 -0.041389351 -0.082778702 0.000000000 15817 sum over m+mul -0.041389351 -0.041389351 -0.082778702 0.000000000 15818 15819 39 H Up spin Down spin Sum Diff 15820 multiple 15821 s 0 0.271819572 0.271819572 0.543639144 0.000000000 15822 sum over m 0.271819572 0.271819572 0.543639144 0.000000000 15823 s 1 0.021347933 0.021347933 0.042695866 0.000000000 15824 sum over m 0.021347933 0.021347933 0.042695866 0.000000000 15825 sum over m+mul 0.293167505 0.293167505 0.586335010 0.000000000 15826 px 0 0.037971000 0.037971000 0.075942000 0.000000000 15827 py 0 -0.007085753 -0.007085753 -0.014171506 0.000000000 15828 pz 0 0.037360105 0.037360105 0.074720210 0.000000000 15829 sum over m 0.068245352 0.068245352 0.136490704 0.000000000 15830 sum over m+mul 0.068245352 0.068245352 0.136490704 0.000000000 15831 15832 40 H Up spin Down spin Sum Diff 15833 multiple 15834 s 0 0.272362978 0.272362978 0.544725955 0.000000000 15835 sum over m 0.272362978 0.272362978 0.544725955 0.000000000 15836 s 1 0.021324907 0.021324907 0.042649814 0.000000000 15837 sum over m 0.021324907 0.021324907 0.042649814 0.000000000 15838 sum over m+mul 0.293687885 0.293687885 0.587375769 0.000000000 15839 px 0 0.037753526 0.037753526 0.075507052 0.000000000 15840 py 0 0.000886350 0.000886350 0.001772700 0.000000000 15841 pz 0 0.024183076 0.024183076 0.048366151 0.000000000 15842 sum over m 0.062822952 0.062822952 0.125645904 0.000000000 15843 sum over m+mul 0.062822952 0.062822952 0.125645904 0.000000000 15844 15845*********************************************************** 15846*********************************************************** 15847 Dipole moment (Debye) 15848*********************************************************** 15849*********************************************************** 15850 15851 Absolute D 12.53203790 15852 15853 Dx Dy Dz 15854 Total -11.09148636 4.62999086 -3.54881512 15855 Core 184.24022044 -38.00741233 -37.03935212 15856 Electron -195.33170680 42.63740319 33.49053700 15857 Back ground -0.00000000 -0.00000000 0.00000000 15858 15859*********************************************************** 15860*********************************************************** 15861 xyz-coordinates (Ang) and forces (Hartree/Bohr) 15862*********************************************************** 15863*********************************************************** 15864 15865<coordinates.forces 15866 40 15867 1 C 2.57982 0.04418 0.37411 -0.000070332587 -0.000053857000 -0.000030432352 15868 2 C 2.30211 -1.24713 1.16274 0.000017272984 0.000006110404 0.000058147513 15869 3 C 0.98912 -1.06913 1.94100 0.000056371795 -0.000013057546 0.000051655686 15870 4 O 1.46821 0.37426 -0.59360 0.000101392052 -0.000143397474 0.000037698036 15871 5 O 2.84607 1.14112 1.30865 0.000030989413 -0.000108461199 0.000021936164 15872 6 C 3.80741 -0.17621 -0.63608 -0.000034244047 0.000157209236 0.000018346843 15873 7 C -0.14594 -0.87457 0.90355 0.000015252833 -0.000017068389 0.000076624785 15874 8 O 0.76031 -2.26319 2.79675 -0.000032245891 -0.000044774244 0.000013553936 15875 9 C 0.10551 0.38004 0.03313 0.000070815622 0.000021810100 -0.000077924344 15876 10 O 3.33891 -0.61533 -1.92199 -0.000036916116 -0.000044547506 0.000069565241 15877 11 N -1.49101 -0.74894 1.52656 0.000050874172 -0.000073521111 -0.000006720813 15878 12 C -0.85494 0.40679 -1.17502 0.000035564841 0.000143331146 0.000062509092 15879 13 C -2.19572 -1.92567 1.85234 -0.000014933899 -0.000037817125 -0.000065312932 15880 14 C -0.65248 1.74335 -1.91473 0.000044442043 0.000027485256 0.000016442218 15881 15 O -0.48032 -0.76520 -2.03033 0.000179393688 0.000216697999 0.000164548956 15882 16 C -3.60946 -1.78161 2.40682 0.000093795390 0.000037016752 -0.000013312081 15883 17 C -1.57904 1.91799 -3.12947 0.000006838611 0.000003734382 -0.000069775849 15884 18 O -0.99579 2.79907 -0.90732 -0.000077176624 0.000077605160 0.000022441770 15885 19 O -1.36518 3.35237 -3.52279 0.000187960304 0.000017570088 -0.000138696766 15886 20 H 2.21489 -2.08690 0.46604 -0.000084906607 -0.000018568157 0.000040547303 15887 21 H 3.12969 -1.40176 1.85659 0.000148809080 0.000051167296 -0.000089685098 15888 22 H 1.07422 -0.19661 2.60264 -0.000186388990 -0.000019193497 -0.000072580553 15889 23 H 3.53744 1.70381 0.88113 0.000062062786 0.000076436690 -0.000107067336 15890 24 O 5.05482 -0.00010 -0.30776 0.000034839364 0.000070715096 0.000041193649 15891 25 H -0.18473 -1.75407 0.24469 -0.000070025737 -0.000046862674 0.000093991760 15892 26 H 0.00399 -2.76220 2.37514 0.000035933228 -0.000016703110 -0.000054662812 15893 27 H 0.00940 1.32554 0.59308 0.000017938458 0.000051880558 -0.000078729685 15894 28 H 2.32975 -0.44011 -1.82964 -0.000077179235 -0.000082913417 -0.000007264349 15895 29 H -1.86316 0.15265 1.80144 0.000155564796 -0.000033278648 -0.000016245866 15896 30 H -1.89318 0.32454 -0.80715 0.000051285507 0.000094243543 0.000025021568 15897 31 O -1.62988 -3.11490 1.68368 -0.000047857810 -0.000006487087 0.000027291346 15898 32 H 0.40373 1.82689 -2.20532 0.000039784731 -0.000073886424 -0.000178520896 15899 33 H -1.15195 -0.85181 -2.74496 -0.000229689436 0.000042683416 -0.000034569990 15900 34 H -4.21737 -1.11475 1.78630 0.000008342139 0.000063602594 -0.000138543674 15901 35 H -4.00427 -2.79752 2.40499 -0.000079347676 -0.000050279707 0.000075843538 15902 36 H -3.55788 -1.40698 3.43698 -0.000121558921 0.000105033570 -0.000068070345 15903 37 H -1.27383 1.25135 -3.95234 -0.000041311403 -0.000066149457 -0.000013397299 15904 38 H -2.62747 1.76210 -2.82010 0.000044298199 0.000028501035 0.000065260528 15905 39 H -1.14633 3.60382 -1.46504 0.000083044259 -0.000097697511 0.000030760964 15906 40 H -1.93071 3.57224 -4.29663 -0.000062109743 0.000024080946 0.000068695561 15907coordinates.forces> 15908 15909*********************************************************** 15910*********************************************************** 15911 Fractional coordinates of the final structure 15912*********************************************************** 15913*********************************************************** 15914 15915 1 C 0.14871235451217 0.00297086671767 0.02236391685469 15916 2 C 0.13270396971523 0.91612777707470 0.06950818833737 15917 3 C 0.05701731463154 0.92809901390264 0.11603228130030 15918 4 O 0.08463457609609 0.02516959915138 0.96451482147310 15919 5 O 0.16406032730767 0.07674250444975 0.07823031916118 15920 6 C 0.21947676115466 0.98814974383238 0.96197549215402 15921 7 C 0.99158713995115 0.94118342733215 0.05401385974299 15922 8 O 0.04382753632840 0.84779615747321 0.16718824927891 15923 9 C 0.00608218667797 0.02555854599090 0.00198047485217 15924 10 O 0.19247016222191 0.95861758260549 0.88510449506454 15925 11 N 0.91405132023068 0.94963221078377 0.09125729392406 15926 12 C 0.95071725684817 0.02735768024522 0.92975776231750 15927 13 C 0.87342893091353 0.87049513244580 0.11073227651312 15928 14 C 0.96238824816311 0.11724370229431 0.88553821072796 15929 15 O 0.97231204858186 0.94853881637410 0.87862787077060 15930 16 C 0.79193415085393 0.88018337816843 0.14387862427118 15931 17 C 0.90897702256963 0.12898890782701 0.81292166873871 15932 18 O 0.94259816152269 0.18824317468717 0.94576058992677 15933 19 O 0.92130500947947 0.22545390500536 0.78940938699635 15934 20 H 0.12767610426111 0.85965196951728 0.02785941924370 15935 21 H 0.18040974638079 0.90572858378501 0.11098596613761 15936 22 H 0.06192284408224 0.98677741570841 0.15558437466355 15937 23 H 0.20391430839608 0.11458451012914 0.05267329794582 15938 24 O 0.29138318869483 0.99999311687336 0.98160207835356 15939 25 H 0.98935122390418 0.88203498354031 0.01462731142106 15940 26 H 0.00023004856166 0.81423667369759 0.14198492892368 15941 27 H 0.00054195277188 0.08914537993468 0.03545398392742 15942 28 H 0.13429739543026 0.97040145901363 0.89062471569925 15943 29 H 0.89259899593346 0.01026596592944 0.10768900884993 15944 30 H 0.89086835744084 0.02182566985426 0.95174906132747 15945 31 O 0.90604634348515 0.79051645329583 0.10064973800884 15946 32 H 0.02327310434151 0.12286220481737 0.86816722145920 15947 33 H 0.93359613393558 0.94271441323970 0.83590729316297 15948 34 H 0.75689125902523 0.92503068462545 0.10678434085075 15949 35 H 0.76917545012859 0.81186131337930 0.14376901567661 15950 36 H 0.79490749138515 0.90537751447854 0.20546083403973 15951 37 H 0.92657088721437 0.08415567560155 0.76373111973857 15952 38 H 0.84854056136504 0.11850446963413 0.83141586615745 15953 39 H 0.93392032735158 0.24236401246440 0.91242063988176 15954 40 H 0.88870520357717 0.24024013006869 0.74314963964046 15955 15956*********************************************************** 15957*********************************************************** 15958 Computational Time (second) 15959*********************************************************** 15960*********************************************************** 15961 15962 Elapsed.Time. 3126.138 15963 15964 Min_ID Min_Time Max_ID Max_Time 15965 Total Computational Time = 10 3126.064 0 3126.138 15966 readfile = 10 4.845 0 4.849 15967 truncation = 0 0.000 0 0.000 15968 MD_pac = 0 0.356 14 0.410 15969 OutData = 1 0.000 0 0.070 15970 DFT = 15 3030.931 0 3038.051 15971 15972*** In DFT *** 15973 15974 Set_OLP_Kin = 0 55.490 3 109.748 15975 Set_Nonlocal = 3 226.514 0 286.977 15976 Set_ProExpn_VNA = 8 176.615 3 208.041 15977 Set_Hamiltonian = 12 864.014 1 864.033 15978 Poisson = 11 65.295 2 65.372 15979 Diagonalization = 11 52.428 6 52.598 15980 Mixing_DM = 12 440.477 2 440.487 15981 Force = 2 173.571 11 173.571 15982 Total_Energy = 11 359.137 0 359.164 15983 Set_Aden_Grid = 3 12.073 8 43.446 15984 Set_Orbitals_Grid = 8 39.481 15 114.424 15985 Set_Density_Grid = 1 295.105 6 320.344 15986 RestartFileDFT = 3 7.694 0 79.002 15987 Mulliken_Charge = 15 1.090 0 1.092 15988 FFT(2D)_Density = 11 64.631 0 64.776 15989 Others = 6 15.125 1 81.243 15990