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 16:35:27 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name NBen_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 H7.0-s2p1 H_PBE13 28 C C7.0-s2p2d1 C_PBE13 29 N N7.0-s2p2d1 N_PBE13 30 O O7.0-s2p2d1 O_PBE13 31Definition.of.Atomic.Species> 32 33# 34# Atoms 35# 36 37Atoms.Number 14 38Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 39<Atoms.SpeciesAndCoordinates 40 1 C 1.26549 -1.23017 0.00000 2.0 2.0 41 2 H 1.81145 -2.19460 0.00000 0.5 0.5 42 3 C -0.15689 -1.24592 0.00000 2.0 2.0 43 4 C -0.87270 -0.00000 0.00000 2.0 2.0 44 5 C -0.15689 1.24592 0.00000 2.0 2.0 45 6 C 1.26549 1.23017 0.00000 2.0 2.0 46 7 C 1.98037 -0.00000 0.00000 2.0 2.0 47 8 H -0.72429 -2.19753 0.00000 0.5 0.5 48 9 H -0.72429 2.19753 0.00000 0.5 0.5 49 10 H 1.81145 2.19460 0.00000 0.5 0.5 50 11 H 3.08935 0.00000 0.00000 0.5 0.5 51 12 N -2.39872 -0.00000 0.00000 2.5 2.5 52 13 O -3.10127 1.22206 0.00000 3.0 3.0 53 14 O -3.10127 -1.22206 0.00000 3.0 3.0 54Atoms.SpeciesAndCoordinates> 55Atoms.UnitVectors.Unit Ang # Ang|AU 56#<Atoms.UnitVectors 57# 20.0 0.0 0.0 58# 0.0 20.0 0.0 59# 0.0 0.0 12.0 60#Atoms.UnitVectors> 61 62# 63# SCF or Electronic System 64# 65 66scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW 67scf.SpinPolarization Off # On|Off 68scf.ElectronicTemperature 200.0 # default=300 (K) 69scf.energycutoff 160.0 # default=150 (Ry) 70scf.maxIter 60 # default=40 71scf.EigenvalueSolver cluster # DC|Cluster|Band 72scf.Kgrid 1 1 1 # means 4x4x4 73scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay 74scf.Init.Mixing.Weight 0.010 # default=0.30 75scf.Min.Mixing.Weight 0.001 # default=0.001 76scf.Max.Mixing.Weight 0.400 # default=0.40 77scf.Mixing.History 10 # default=5 78scf.Mixing.StartPulay 5 # default=6 79scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 80 81# 82# MD or Geometry Optimization 83# 84 85MD.Type BFGS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 86MD.Opt.DIIS.History 3 # default=3 87MD.Opt.StartDIIS 20 # default=5 88MD.Opt.EveryDIIS 10000 # default=10 89MD.maxIter 200 # default=1xsx 90MD.TimeStep 1.0 # default=0.5 (fs) 91MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 92 93 94 95*********************************************************** 96*********************************************************** 97 98 Required cutoff energy (Ryd) for 3D-grids = 160.0000 99 Used cutoff energy (Ryd) for 3D-grids = 160.0010, 160.0010, 160.0010 100 Num. of grids of a-, b-, and c-axes = 120, 100, 63 101 102 Num.Grid1. 120 103 Num.Grid2. 100 104 Num.Grid3. 63 105 106 107 Cell_Volume = 11582.101541028482 (Bohr^3) 108 GridVol = 0.015320240134 (Bohr^3) 109 Cell vectors (bohr) of the grid cell (gtv) 110 gtv_a = 0.248363930509, 0.000000000000, 0.000000000000 111 gtv_b = 0.000000000000, 0.248363930509, 0.000000000000 112 gtv_c = 0.000000000000, 0.000000000000, 0.248363930509 113 |gtv_a| = 0.248363930509 114 |gtv_b| = 0.248363930509 115 |gtv_c| = 0.248363930509 116 117*********************************************************** 118*********************************************************** 119 120 121*********************************************************** 122*********************************************************** 123 SCF history at MD= 1 124*********************************************************** 125*********************************************************** 126 127 SCF= 1 NormRD= 1.000000000000 Uele= -22.530997606794 128 SCF= 2 NormRD= 5.403560686128 Uele= -22.532014415101 129 SCF= 3 NormRD= 4.842742928292 Uele= -28.742475552294 130 SCF= 4 NormRD= 4.598511615802 Uele= -28.529407479543 131 SCF= 5 NormRD= 3.632415408537 Uele= -26.315137812257 132 SCF= 6 NormRD= 2.781339108932 Uele= -24.974603867854 133 SCF= 7 NormRD= 5.161942820290 Uele= -27.318349544213 134 SCF= 8 NormRD= 1.855058015959 Uele= -23.186735869461 135 SCF= 9 NormRD= 1.323997947206 Uele= -23.505021189074 136 SCF= 10 NormRD= 1.035404681682 Uele= -22.844058275700 137 SCF= 11 NormRD= 0.978647973663 Uele= -22.835665714583 138 SCF= 12 NormRD= 0.947605619955 Uele= -22.834650411141 139 SCF= 13 NormRD= 0.532795620703 Uele= -22.843356151658 140 SCF= 14 NormRD= 0.208749357018 Uele= -22.859135573892 141 SCF= 15 NormRD= 0.191372737685 Uele= -22.848123641359 142 SCF= 16 NormRD= 0.235024819528 Uele= -22.875090585718 143 SCF= 17 NormRD= 0.090946811858 Uele= -22.839053499352 144 SCF= 18 NormRD= 0.129594588085 Uele= -22.852772232587 145 SCF= 19 NormRD= 0.019041786824 Uele= -22.834435117190 146 SCF= 20 NormRD= 0.007620318293 Uele= -22.832554092697 147 SCF= 21 NormRD= 0.008780500230 Uele= -22.834497702685 148 SCF= 22 NormRD= 0.011154883457 Uele= -22.834368061093 149 SCF= 23 NormRD= 0.002683384439 Uele= -22.834299432999 150 SCF= 24 NormRD= 0.001872776600 Uele= -22.838058712883 151 SCF= 25 NormRD= 0.001219526282 Uele= -22.835056021024 152 SCF= 26 NormRD= 0.000420796171 Uele= -22.836199984569 153 SCF= 27 NormRD= 0.000141510628 Uele= -22.836319327477 154 SCF= 28 NormRD= 0.000042054190 Uele= -22.836444104262 155 SCF= 29 NormRD= 0.000008135686 Uele= -22.836359939945 156 SCF= 30 NormRD= 0.000002324130 Uele= -22.836349743652 157 SCF= 31 NormRD= 0.000000406286 Uele= -22.836355622916 158 SCF= 32 NormRD= 0.000000533731 Uele= -22.836355592336 159 SCF= 33 NormRD= 0.000000076075 Uele= -22.836355396189 160 SCF= 34 NormRD= 0.000000172836 Uele= -22.836355405247 161 SCF= 35 NormRD= 0.000000025868 Uele= -22.836355404611 162 163******************************************************* 164 Total energy (Hartree) at MD = 1 165******************************************************* 166 167 Uele. -22.836355404611 168 169 Ukin. 56.504104891683 170 UH0. -262.631891128201 171 UH1. 0.212465526475 172 Una. -54.991067643938 173 Unl. 4.030457924102 174 Uxc0. -11.681696545590 175 Uxc1. -11.681696545590 176 Ucore. 199.713519364736 177 Uhub. 0.000000000000 178 Ucs. 0.000000000000 179 Uzs. 0.000000000000 180 Uzo. 0.000000000000 181 Uef. 0.000000000000 182 UvdW 0.000000000000 183 Utot. -80.525804156323 184 185 Note: 186 187 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 188 189 Uene: band energy 190 Ukin: kinetic energy 191 UH0: electric part of screened Coulomb energy 192 UH1: difference electron-electron Coulomb energy 193 Una: neutral atom potential energy 194 Unl: non-local potential energy 195 Uxc0: exchange-correlation energy for alpha spin 196 Uxc1: exchange-correlation energy for beta spin 197 Ucore: core-core Coulomb energy 198 Uhub: LDA+U energy 199 Ucs: constraint energy for spin orientation 200 Uzs: Zeeman term for spin magnetic moment 201 Uzo: Zeeman term for orbital magnetic moment 202 Uef: electric energy by electric field 203 UvdW: semi-empirical vdW energy 204 205 (see also PRB 72, 045121(2005) for the energy contributions) 206 207 208 209 Chemical potential (Hartree) -0.205078125000 210 211*********************************************************** 212*********************************************************** 213 SCF history at MD= 2 214*********************************************************** 215*********************************************************** 216 217 SCF= 1 NormRD= 1.000000000000 Uele= -23.369012366447 218 SCF= 2 NormRD= 0.148355599998 Uele= -22.746765662463 219 SCF= 3 NormRD= 0.083972585191 Uele= -22.963811243937 220 SCF= 4 NormRD= 0.049393230574 Uele= -23.085493701712 221 SCF= 5 NormRD= 0.033163017227 Uele= -23.040716746087 222 SCF= 6 NormRD= 0.003740802636 Uele= -23.069006671148 223 SCF= 7 NormRD= 0.007383710342 Uele= -23.064139872957 224 SCF= 8 NormRD= 0.000461322201 Uele= -23.065618507838 225 SCF= 9 NormRD= 0.000180248922 Uele= -23.066679840807 226 SCF= 10 NormRD= 0.000079726705 Uele= -23.066289765743 227 SCF= 11 NormRD= 0.000016098303 Uele= -23.066261905885 228 SCF= 12 NormRD= 0.000009380467 Uele= -23.066318066234 229 SCF= 13 NormRD= 0.000006922920 Uele= -23.066317866096 230 SCF= 14 NormRD= 0.000000928673 Uele= -23.066314157012 231 SCF= 15 NormRD= 0.000000393279 Uele= -23.066313644468 232 SCF= 16 NormRD= 0.000000105072 Uele= -23.066314260306 233 SCF= 17 NormRD= 0.000000028544 Uele= -23.066314219879 234 SCF= 18 NormRD= 0.000000022217 Uele= -23.066314208418 235 SCF= 19 NormRD= 0.000000006713 Uele= -23.066314227199 236 SCF= 20 NormRD= 0.000000005748 Uele= -23.066314226931 237 238******************************************************* 239 Total energy (Hartree) at MD = 2 240******************************************************* 241 242 Uele. -23.066314226931 243 244 Ukin. 56.997499349570 245 UH0. -265.201037086891 246 UH1. 0.206617823898 247 Una. -55.730544609958 248 Unl. 3.985948303864 249 Uxc0. -11.743530465524 250 Uxc1. -11.743530465524 251 Ucore. 202.666225920918 252 Uhub. 0.000000000000 253 Ucs. 0.000000000000 254 Uzs. 0.000000000000 255 Uzo. 0.000000000000 256 Uef. 0.000000000000 257 UvdW 0.000000000000 258 Utot. -80.562351229647 259 260 Note: 261 262 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 263 264 Uene: band energy 265 Ukin: kinetic energy 266 UH0: electric part of screened Coulomb energy 267 UH1: difference electron-electron Coulomb energy 268 Una: neutral atom potential energy 269 Unl: non-local potential energy 270 Uxc0: exchange-correlation energy for alpha spin 271 Uxc1: exchange-correlation energy for beta spin 272 Ucore: core-core Coulomb energy 273 Uhub: LDA+U energy 274 Ucs: constraint energy for spin orientation 275 Uzs: Zeeman term for spin magnetic moment 276 Uzo: Zeeman term for orbital magnetic moment 277 Uef: electric energy by electric field 278 UvdW: semi-empirical vdW energy 279 280 (see also PRB 72, 045121(2005) for the energy contributions) 281 282 283 284 Chemical potential (Hartree) -0.175781250000 285 286*********************************************************** 287*********************************************************** 288 SCF history at MD= 3 289*********************************************************** 290*********************************************************** 291 292 SCF= 1 NormRD= 1.000000000000 Uele= -23.441614156564 293 SCF= 2 NormRD= 0.078645928877 Uele= -22.978777840989 294 SCF= 3 NormRD= 0.027819265459 Uele= -23.172104316985 295 SCF= 4 NormRD= 0.011394478087 Uele= -23.222531017120 296 SCF= 5 NormRD= 0.008891876547 Uele= -23.225757621282 297 SCF= 6 NormRD= 0.005700922758 Uele= -23.222796498451 298 SCF= 7 NormRD= 0.001183135435 Uele= -23.222168692162 299 SCF= 8 NormRD= 0.000291491666 Uele= -23.225309963964 300 SCF= 9 NormRD= 0.000121595575 Uele= -23.224993364271 301 SCF= 10 NormRD= 0.000019249822 Uele= -23.224816035560 302 SCF= 11 NormRD= 0.000017855422 Uele= -23.224879724663 303 SCF= 12 NormRD= 0.000004694954 Uele= -23.224884806363 304 SCF= 13 NormRD= 0.000001770634 Uele= -23.224884994998 305 SCF= 14 NormRD= 0.000000159448 Uele= -23.224883821918 306 SCF= 15 NormRD= 0.000000036180 Uele= -23.224883815847 307 SCF= 16 NormRD= 0.000000029179 Uele= -23.224883810711 308 SCF= 17 NormRD= 0.000000006673 Uele= -23.224883815657 309 SCF= 18 NormRD= 0.000000003747 Uele= -23.224883811957 310 SCF= 19 NormRD= 0.000000002043 Uele= -23.224883812713 311 312******************************************************* 313 Total energy (Hartree) at MD = 3 314******************************************************* 315 316 Uele. -23.224883812713 317 318 Ukin. 57.372890249808 319 UH0. -266.873746707264 320 UH1. 0.204279743329 321 Una. -56.290297273431 322 Unl. 3.959096556147 323 Uxc0. -11.788027032847 324 Uxc1. -11.788027032847 325 Ucore. 204.631669651996 326 Uhub. 0.000000000000 327 Ucs. 0.000000000000 328 Uzs. 0.000000000000 329 Uzo. 0.000000000000 330 Uef. 0.000000000000 331 UvdW 0.000000000000 332 Utot. -80.572161845108 333 334 Note: 335 336 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 337 338 Uene: band energy 339 Ukin: kinetic energy 340 UH0: electric part of screened Coulomb energy 341 UH1: difference electron-electron Coulomb energy 342 Una: neutral atom potential energy 343 Unl: non-local potential energy 344 Uxc0: exchange-correlation energy for alpha spin 345 Uxc1: exchange-correlation energy for beta spin 346 Ucore: core-core Coulomb energy 347 Uhub: LDA+U energy 348 Ucs: constraint energy for spin orientation 349 Uzs: Zeeman term for spin magnetic moment 350 Uzo: Zeeman term for orbital magnetic moment 351 Uef: electric energy by electric field 352 UvdW: semi-empirical vdW energy 353 354 (see also PRB 72, 045121(2005) for the energy contributions) 355 356 357 358 Chemical potential (Hartree) -0.234375000000 359 360*********************************************************** 361*********************************************************** 362 SCF history at MD= 4 363*********************************************************** 364*********************************************************** 365 366 SCF= 1 NormRD= 1.000000000000 Uele= -23.349243651286 367 SCF= 2 NormRD= 0.033387717033 Uele= -23.189636045022 368 SCF= 3 NormRD= 0.011229246317 Uele= -23.254422760428 369 SCF= 4 NormRD= 0.004655223940 Uele= -23.277021796401 370 SCF= 5 NormRD= 0.004302721075 Uele= -23.279481882295 371 SCF= 6 NormRD= 0.001791139932 Uele= -23.276351638186 372 SCF= 7 NormRD= 0.000375342044 Uele= -23.275983601386 373 SCF= 8 NormRD= 0.000108573363 Uele= -23.276854413795 374 SCF= 9 NormRD= 0.000040124730 Uele= -23.276785204891 375 SCF= 10 NormRD= 0.000005624791 Uele= -23.276702483876 376 SCF= 11 NormRD= 0.000002901297 Uele= -23.276720374204 377 SCF= 12 NormRD= 0.000001665705 Uele= -23.276722493145 378 SCF= 13 NormRD= 0.000000706369 Uele= -23.276722696085 379 SCF= 14 NormRD= 0.000000039068 Uele= -23.276722522377 380 SCF= 15 NormRD= 0.000000026968 Uele= -23.276722495946 381 SCF= 16 NormRD= 0.000000008864 Uele= -23.276722498422 382 SCF= 17 NormRD= 0.000000003983 Uele= -23.276722494596 383 SCF= 18 NormRD= 0.000000001752 Uele= -23.276722499370 384 SCF= 19 NormRD= 0.000000001217 Uele= -23.276722498765 385 386******************************************************* 387 Total energy (Hartree) at MD = 4 388******************************************************* 389 390 Uele. -23.276722498765 391 392 Ukin. 57.512018909429 393 UH0. -267.604090490168 394 UH1. 0.203883511606 395 Una. -56.473059516058 396 Unl. 3.942515582555 397 Uxc0. -11.804848084340 398 Uxc1. -11.804848084340 399 Ucore. 205.454183815528 400 Uhub. 0.000000000000 401 Ucs. 0.000000000000 402 Uzs. 0.000000000000 403 Uzo. 0.000000000000 404 Uef. 0.000000000000 405 UvdW 0.000000000000 406 Utot. -80.574244355789 407 408 Note: 409 410 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 411 412 Uene: band energy 413 Ukin: kinetic energy 414 UH0: electric part of screened Coulomb energy 415 UH1: difference electron-electron Coulomb energy 416 Una: neutral atom potential energy 417 Unl: non-local potential energy 418 Uxc0: exchange-correlation energy for alpha spin 419 Uxc1: exchange-correlation energy for beta spin 420 Ucore: core-core Coulomb energy 421 Uhub: LDA+U energy 422 Ucs: constraint energy for spin orientation 423 Uzs: Zeeman term for spin magnetic moment 424 Uzo: Zeeman term for orbital magnetic moment 425 Uef: electric energy by electric field 426 UvdW: semi-empirical vdW energy 427 428 (see also PRB 72, 045121(2005) for the energy contributions) 429 430 431 432 Chemical potential (Hartree) -0.175781250000 433 434*********************************************************** 435*********************************************************** 436 SCF history at MD= 5 437*********************************************************** 438*********************************************************** 439 440 SCF= 1 NormRD= 1.000000000000 Uele= -23.309346284218 441 SCF= 2 NormRD= 0.005559266076 Uele= -23.285137019439 442 SCF= 3 NormRD= 0.002589440902 Uele= -23.292425467836 443 SCF= 4 NormRD= 0.001305283772 Uele= -23.297420783203 444 SCF= 5 NormRD= 0.000663296945 Uele= -23.297935307695 445 SCF= 6 NormRD= 0.000328741667 Uele= -23.297117470173 446 SCF= 7 NormRD= 0.000075921522 Uele= -23.297079560430 447 SCF= 8 NormRD= 0.000017165525 Uele= -23.297223004273 448 SCF= 9 NormRD= 0.000012362660 Uele= -23.297195636381 449 SCF= 10 NormRD= 0.000006370109 Uele= -23.297187031639 450 SCF= 11 NormRD= 0.000001016370 Uele= -23.297185506598 451 SCF= 12 NormRD= 0.000000126364 Uele= -23.297189060342 452 SCF= 13 NormRD= 0.000000102766 Uele= -23.297188893347 453 SCF= 14 NormRD= 0.000000013523 Uele= -23.297188922433 454 SCF= 15 NormRD= 0.000000004448 Uele= -23.297188909986 455 SCF= 16 NormRD= 0.000000003410 Uele= -23.297188912969 456 SCF= 17 NormRD= 0.000000004750 Uele= -23.297188910216 457 SCF= 18 NormRD= 0.000000001058 Uele= -23.297188910546 458 459******************************************************* 460 Total energy (Hartree) at MD = 5 461******************************************************* 462 463 Uele. -23.297188910546 464 465 Ukin. 57.575286120832 466 UH0. -268.021214790418 467 UH1. 0.203810126386 468 Una. -56.543476686984 469 Unl. 3.931136131201 470 Uxc0. -11.812997230242 471 Uxc1. -11.812997230242 472 Ucore. 205.905008712712 473 Uhub. 0.000000000000 474 Ucs. 0.000000000000 475 Uzs. 0.000000000000 476 Uzo. 0.000000000000 477 Uef. 0.000000000000 478 UvdW 0.000000000000 479 Utot. -80.575444846755 480 481 Note: 482 483 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 484 485 Uene: band energy 486 Ukin: kinetic energy 487 UH0: electric part of screened Coulomb energy 488 UH1: difference electron-electron Coulomb energy 489 Una: neutral atom potential energy 490 Unl: non-local potential energy 491 Uxc0: exchange-correlation energy for alpha spin 492 Uxc1: exchange-correlation energy for beta spin 493 Ucore: core-core Coulomb energy 494 Uhub: LDA+U energy 495 Ucs: constraint energy for spin orientation 496 Uzs: Zeeman term for spin magnetic moment 497 Uzo: Zeeman term for orbital magnetic moment 498 Uef: electric energy by electric field 499 UvdW: semi-empirical vdW energy 500 501 (see also PRB 72, 045121(2005) for the energy contributions) 502 503 504 505 Chemical potential (Hartree) -0.175781250000 506 507*********************************************************** 508*********************************************************** 509 SCF history at MD= 6 510*********************************************************** 511*********************************************************** 512 513 SCF= 1 NormRD= 1.000000000000 Uele= -23.411808254110 514 SCF= 2 NormRD= 0.031026030626 Uele= -23.255056427084 515 SCF= 3 NormRD= 0.010769419383 Uele= -23.319162517653 516 SCF= 4 NormRD= 0.004479037094 Uele= -23.341554552595 517 SCF= 5 NormRD= 0.004846661212 Uele= -23.344081904748 518 SCF= 6 NormRD= 0.001649810800 Uele= -23.341063602244 519 SCF= 7 NormRD= 0.000481106344 Uele= -23.341500116787 520 SCF= 8 NormRD= 0.000110646740 Uele= -23.342329492832 521 SCF= 9 NormRD= 0.000041710380 Uele= -23.342163529650 522 SCF= 10 NormRD= 0.000024857448 Uele= -23.342087591896 523 SCF= 11 NormRD= 0.000008967822 Uele= -23.342088893044 524 SCF= 12 NormRD= 0.000000939194 Uele= -23.342105809520 525 SCF= 13 NormRD= 0.000000601458 Uele= -23.342104991961 526 SCF= 14 NormRD= 0.000000047854 Uele= -23.342105229188 527 SCF= 15 NormRD= 0.000000009241 Uele= -23.342105213384 528 SCF= 16 NormRD= 0.000000007013 Uele= -23.342105204992 529 SCF= 17 NormRD= 0.000000001382 Uele= -23.342105206614 530 SCF= 18 NormRD= 0.000000000492 Uele= -23.342105208612 531 SCF= 19 NormRD= 0.000000000211 Uele= -23.342105208826 532 533******************************************************* 534 Total energy (Hartree) at MD = 6 535******************************************************* 536 537 Uele. -23.342105208826 538 539 Ukin. 57.712011614501 540 UH0. -268.922458841711 541 UH1. 0.203373507045 542 Una. -56.700906709389 543 Unl. 3.907943609402 544 Uxc0. -11.830590889939 545 Uxc1. -11.830590889939 546 Ucore. 206.883809599177 547 Uhub. 0.000000000000 548 Ucs. 0.000000000000 549 Uzs. 0.000000000000 550 Uzo. 0.000000000000 551 Uef. 0.000000000000 552 UvdW 0.000000000000 553 Utot. -80.577409000852 554 555 Note: 556 557 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 558 559 Uene: band energy 560 Ukin: kinetic energy 561 UH0: electric part of screened Coulomb energy 562 UH1: difference electron-electron Coulomb energy 563 Una: neutral atom potential energy 564 Unl: non-local potential energy 565 Uxc0: exchange-correlation energy for alpha spin 566 Uxc1: exchange-correlation energy for beta spin 567 Ucore: core-core Coulomb energy 568 Uhub: LDA+U energy 569 Ucs: constraint energy for spin orientation 570 Uzs: Zeeman term for spin magnetic moment 571 Uzo: Zeeman term for orbital magnetic moment 572 Uef: electric energy by electric field 573 UvdW: semi-empirical vdW energy 574 575 (see also PRB 72, 045121(2005) for the energy contributions) 576 577 578 579 Chemical potential (Hartree) -0.175781250000 580 581*********************************************************** 582*********************************************************** 583 SCF history at MD= 7 584*********************************************************** 585*********************************************************** 586 587 SCF= 1 NormRD= 1.000000000000 Uele= -23.337813984110 588 SCF= 2 NormRD= 0.009060727582 Uele= -23.391591607834 589 SCF= 3 NormRD= 0.002623473825 Uele= -23.368817167567 590 SCF= 4 NormRD= 0.000924433449 Uele= -23.363123029546 591 SCF= 5 NormRD= 0.001326515524 Uele= -23.362260775338 592 SCF= 6 NormRD= 0.000459662572 Uele= -23.362659808255 593 SCF= 7 NormRD= 0.000123525052 Uele= -23.362691395895 594 SCF= 8 NormRD= 0.000075938015 Uele= -23.362453706124 595 SCF= 9 NormRD= 0.000039027406 Uele= -23.362447079893 596 SCF= 10 NormRD= 0.000010722139 Uele= -23.362479714771 597 SCF= 11 NormRD= 0.000001448460 Uele= -23.362490620726 598 SCF= 12 NormRD= 0.000000375420 Uele= -23.362484538925 599 SCF= 13 NormRD= 0.000000102905 Uele= -23.362484463520 600 SCF= 14 NormRD= 0.000000013544 Uele= -23.362484489180 601 SCF= 15 NormRD= 0.000000004739 Uele= -23.362484495810 602 SCF= 16 NormRD= 0.000000001970 Uele= -23.362484498269 603 SCF= 17 NormRD= 0.000000000504 Uele= -23.362484496862 604 SCF= 18 NormRD= 0.000000000283 Uele= -23.362484496512 605 606******************************************************* 607 Total energy (Hartree) at MD = 7 608******************************************************* 609 610 Uele. -23.362484496512 611 612 Ukin. 57.778797731983 613 UH0. -269.471633828456 614 UH1. 0.202623379262 615 Una. -56.775255590702 616 Unl. 3.895113048211 617 Uxc0. -11.839712389340 618 Uxc1. -11.839712389340 619 Ucore. 207.471133299414 620 Uhub. 0.000000000000 621 Ucs. 0.000000000000 622 Uzs. 0.000000000000 623 Uzo. 0.000000000000 624 Uef. 0.000000000000 625 UvdW 0.000000000000 626 Utot. -80.578646738969 627 628 Note: 629 630 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 631 632 Uene: band energy 633 Ukin: kinetic energy 634 UH0: electric part of screened Coulomb energy 635 UH1: difference electron-electron Coulomb energy 636 Una: neutral atom potential energy 637 Unl: non-local potential energy 638 Uxc0: exchange-correlation energy for alpha spin 639 Uxc1: exchange-correlation energy for beta spin 640 Ucore: core-core Coulomb energy 641 Uhub: LDA+U energy 642 Ucs: constraint energy for spin orientation 643 Uzs: Zeeman term for spin magnetic moment 644 Uzo: Zeeman term for orbital magnetic moment 645 Uef: electric energy by electric field 646 UvdW: semi-empirical vdW energy 647 648 (see also PRB 72, 045121(2005) for the energy contributions) 649 650 651 652 Chemical potential (Hartree) -0.175781250000 653 654*********************************************************** 655*********************************************************** 656 SCF history at MD= 8 657*********************************************************** 658*********************************************************** 659 660 SCF= 1 NormRD= 1.000000000000 Uele= -23.375708189093 661 SCF= 2 NormRD= 0.005698552377 Uele= -23.387600430448 662 SCF= 3 NormRD= 0.002490882477 Uele= -23.385258147831 663 SCF= 4 NormRD= 0.001087462532 Uele= -23.382146358964 664 SCF= 5 NormRD= 0.000985818043 Uele= -23.382251909922 665 SCF= 6 NormRD= 0.000290512190 Uele= -23.382075411031 666 SCF= 7 NormRD= 0.000070745788 Uele= -23.382197147374 667 SCF= 8 NormRD= 0.000115826994 Uele= -23.382120673631 668 SCF= 9 NormRD= 0.000014662284 Uele= -23.382099909356 669 SCF= 10 NormRD= 0.000003687000 Uele= -23.382107119167 670 SCF= 11 NormRD= 0.000000969139 Uele= -23.382108825852 671 SCF= 12 NormRD= 0.000000281263 Uele= -23.382108514580 672 SCF= 13 NormRD= 0.000000040552 Uele= -23.382108261196 673 SCF= 14 NormRD= 0.000000014736 Uele= -23.382108454508 674 SCF= 15 NormRD= 0.000000003527 Uele= -23.382108401016 675 SCF= 16 NormRD= 0.000000002128 Uele= -23.382108396881 676 SCF= 17 NormRD= 0.000000000418 Uele= -23.382108400047 677 SCF= 18 NormRD= 0.000000000269 Uele= -23.382108400106 678 679******************************************************* 680 Total energy (Hartree) at MD = 8 681******************************************************* 682 683 Uele. -23.382108400106 684 685 Ukin. 57.839745157454 686 UH0. -269.964577021359 687 UH1. 0.202172084929 688 Una. -56.847724875939 689 Unl. 3.885246693635 690 Uxc0. -11.847597536708 691 Uxc1. -11.847597536708 692 Ucore. 208.000799112044 693 Uhub. 0.000000000000 694 Ucs. 0.000000000000 695 Uzs. 0.000000000000 696 Uzo. 0.000000000000 697 Uef. 0.000000000000 698 UvdW 0.000000000000 699 Utot. -80.579533922653 700 701 Note: 702 703 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 704 705 Uene: band energy 706 Ukin: kinetic energy 707 UH0: electric part of screened Coulomb energy 708 UH1: difference electron-electron Coulomb energy 709 Una: neutral atom potential energy 710 Unl: non-local potential energy 711 Uxc0: exchange-correlation energy for alpha spin 712 Uxc1: exchange-correlation energy for beta spin 713 Ucore: core-core Coulomb energy 714 Uhub: LDA+U energy 715 Ucs: constraint energy for spin orientation 716 Uzs: Zeeman term for spin magnetic moment 717 Uzo: Zeeman term for orbital magnetic moment 718 Uef: electric energy by electric field 719 UvdW: semi-empirical vdW energy 720 721 (see also PRB 72, 045121(2005) for the energy contributions) 722 723 724 725 Chemical potential (Hartree) -0.175781250000 726 727*********************************************************** 728*********************************************************** 729 SCF history at MD= 9 730*********************************************************** 731*********************************************************** 732 733 SCF= 1 NormRD= 1.000000000000 Uele= -23.366746417638 734 SCF= 2 NormRD= 0.007868616685 Uele= -23.405419431658 735 SCF= 3 NormRD= 0.002607889021 Uele= -23.391691956114 736 SCF= 4 NormRD= 0.001156136245 Uele= -23.385964981713 737 SCF= 5 NormRD= 0.001069597615 Uele= -23.384887566855 738 SCF= 6 NormRD= 0.000377688763 Uele= -23.385785515861 739 SCF= 7 NormRD= 0.000177320674 Uele= -23.385686385439 740 SCF= 8 NormRD= 0.000122551951 Uele= -23.385588020144 741 SCF= 9 NormRD= 0.000028614285 Uele= -23.385537732866 742 SCF= 10 NormRD= 0.000006256389 Uele= -23.385560585504 743 SCF= 11 NormRD= 0.000001671123 Uele= -23.385573476795 744 SCF= 12 NormRD= 0.000000337031 Uele= -23.385568976059 745 SCF= 13 NormRD= 0.000000140528 Uele= -23.385568738770 746 SCF= 14 NormRD= 0.000000023024 Uele= -23.385569008569 747 SCF= 15 NormRD= 0.000000004922 Uele= -23.385568960000 748 SCF= 16 NormRD= 0.000000003268 Uele= -23.385568950286 749 SCF= 17 NormRD= 0.000000000327 Uele= -23.385568954556 750 SCF= 18 NormRD= 0.000000000489 Uele= -23.385568953972 751 752******************************************************* 753 Total energy (Hartree) at MD = 9 754******************************************************* 755 756 Uele. -23.385568953972 757 758 Ukin. 57.862558683699 759 UH0. -270.274866430912 760 UH1. 0.201902444915 761 Una. -56.866496014544 762 Unl. 3.879079328783 763 Uxc0. -11.851010810227 764 Uxc1. -11.851010810227 765 Ucore. 208.319733457226 766 Uhub. 0.000000000000 767 Ucs. 0.000000000000 768 Uzs. 0.000000000000 769 Uzo. 0.000000000000 770 Uef. 0.000000000000 771 UvdW 0.000000000000 772 Utot. -80.580110151288 773 774 Note: 775 776 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 777 778 Uene: band energy 779 Ukin: kinetic energy 780 UH0: electric part of screened Coulomb energy 781 UH1: difference electron-electron Coulomb energy 782 Una: neutral atom potential energy 783 Unl: non-local potential energy 784 Uxc0: exchange-correlation energy for alpha spin 785 Uxc1: exchange-correlation energy for beta spin 786 Ucore: core-core Coulomb energy 787 Uhub: LDA+U energy 788 Ucs: constraint energy for spin orientation 789 Uzs: Zeeman term for spin magnetic moment 790 Uzo: Zeeman term for orbital magnetic moment 791 Uef: electric energy by electric field 792 UvdW: semi-empirical vdW energy 793 794 (see also PRB 72, 045121(2005) for the energy contributions) 795 796 797 798 Chemical potential (Hartree) -0.175781250000 799 800*********************************************************** 801*********************************************************** 802 SCF history at MD=10 803*********************************************************** 804*********************************************************** 805 806 SCF= 1 NormRD= 1.000000000000 Uele= -23.541623992950 807 SCF= 2 NormRD= 0.038349068131 Uele= -23.327698244357 808 SCF= 3 NormRD= 0.011962846443 Uele= -23.427670539439 809 SCF= 4 NormRD= 0.004700634755 Uele= -23.441557947139 810 SCF= 5 NormRD= 0.005189725177 Uele= -23.453962793675 811 SCF= 6 NormRD= 0.002150574307 Uele= -23.442628415943 812 SCF= 7 NormRD= 0.001122378406 Uele= -23.445773466856 813 SCF= 8 NormRD= 0.000421038674 Uele= -23.446701525935 814 SCF= 9 NormRD= 0.000081814156 Uele= -23.446720000393 815 SCF= 10 NormRD= 0.000033930048 Uele= -23.446582914009 816 SCF= 11 NormRD= 0.000009044548 Uele= -23.446568371889 817 SCF= 12 NormRD= 0.000001211009 Uele= -23.446595051765 818 SCF= 13 NormRD= 0.000000701242 Uele= -23.446594276670 819 SCF= 14 NormRD= 0.000000070215 Uele= -23.446594050038 820 SCF= 15 NormRD= 0.000000033058 Uele= -23.446594126303 821 SCF= 16 NormRD= 0.000000010173 Uele= -23.446594083487 822 SCF= 17 NormRD= 0.000000002705 Uele= -23.446594080857 823 SCF= 18 NormRD= 0.000000001354 Uele= -23.446594086459 824 SCF= 19 NormRD= 0.000000000575 Uele= -23.446594086494 825 826******************************************************* 827 Total energy (Hartree) at MD =10 828******************************************************* 829 830 Uele. -23.446594086494 831 832 Ukin. 58.026003796510 833 UH0. -271.266897069290 834 UH1. 0.200527160329 835 Una. -57.088722371299 836 Unl. 3.860825993671 837 Uxc0. -11.870247177076 838 Uxc1. -11.870247177076 839 Ucore. 209.430398085816 840 Uhub. 0.000000000000 841 Ucs. 0.000000000000 842 Uzs. 0.000000000000 843 Uzo. 0.000000000000 844 Uef. 0.000000000000 845 UvdW 0.000000000000 846 Utot. -80.578358758416 847 848 Note: 849 850 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 851 852 Uene: band energy 853 Ukin: kinetic energy 854 UH0: electric part of screened Coulomb energy 855 UH1: difference electron-electron Coulomb energy 856 Una: neutral atom potential energy 857 Unl: non-local potential energy 858 Uxc0: exchange-correlation energy for alpha spin 859 Uxc1: exchange-correlation energy for beta spin 860 Ucore: core-core Coulomb energy 861 Uhub: LDA+U energy 862 Ucs: constraint energy for spin orientation 863 Uzs: Zeeman term for spin magnetic moment 864 Uzo: Zeeman term for orbital magnetic moment 865 Uef: electric energy by electric field 866 UvdW: semi-empirical vdW energy 867 868 (see also PRB 72, 045121(2005) for the energy contributions) 869 870 871 872 Chemical potential (Hartree) -0.175781250000 873 874*********************************************************** 875*********************************************************** 876 SCF history at MD=11 877*********************************************************** 878*********************************************************** 879 880 SCF= 1 NormRD= 1.000000000000 Uele= -23.385989247997 881 SCF= 2 NormRD= 0.007594644944 Uele= -23.382731834084 882 SCF= 3 NormRD= 0.002070976251 Uele= -23.384926191733 883 SCF= 4 NormRD= 0.000950619376 Uele= -23.384949048611 884 SCF= 5 NormRD= 0.001482116929 Uele= -23.384445065237 885 SCF= 6 NormRD= 0.001220015834 Uele= -23.384481888777 886 SCF= 7 NormRD= 0.000057455385 Uele= -23.384606638418 887 SCF= 8 NormRD= 0.000056652733 Uele= -23.384747238328 888 SCF= 9 NormRD= 0.000009973221 Uele= -23.384678958329 889 SCF= 10 NormRD= 0.000005332447 Uele= -23.384669248859 890 SCF= 11 NormRD= 0.000001259660 Uele= -23.384664577518 891 SCF= 12 NormRD= 0.000000369898 Uele= -23.384667946688 892 SCF= 13 NormRD= 0.000000168273 Uele= -23.384668098660 893 SCF= 14 NormRD= 0.000000023415 Uele= -23.384667697241 894 SCF= 15 NormRD= 0.000000010641 Uele= -23.384667715649 895 SCF= 16 NormRD= 0.000000003972 Uele= -23.384667706444 896 SCF= 17 NormRD= 0.000000003481 Uele= -23.384667708093 897 SCF= 18 NormRD= 0.000000000217 Uele= -23.384667709415 898 SCF= 19 NormRD= 0.000000000189 Uele= -23.384667709014 899 900******************************************************* 901 Total energy (Hartree) at MD =11 902******************************************************* 903 904 Uele. -23.384667709014 905 906 Ukin. 57.892948071845 907 UH0. -270.834499850926 908 UH1. 0.201886484170 909 Una. -56.888667383865 910 Unl. 3.872259295864 911 Uxc0. -11.855990333918 912 Uxc1. -11.855990333918 913 Ucore. 208.889107393374 914 Uhub. 0.000000000000 915 Ucs. 0.000000000000 916 Uzs. 0.000000000000 917 Uzo. 0.000000000000 918 Uef. 0.000000000000 919 UvdW 0.000000000000 920 Utot. -80.578946657374 921 922 Note: 923 924 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 925 926 Uene: band energy 927 Ukin: kinetic energy 928 UH0: electric part of screened Coulomb energy 929 UH1: difference electron-electron Coulomb energy 930 Una: neutral atom potential energy 931 Unl: non-local potential energy 932 Uxc0: exchange-correlation energy for alpha spin 933 Uxc1: exchange-correlation energy for beta spin 934 Ucore: core-core Coulomb energy 935 Uhub: LDA+U energy 936 Ucs: constraint energy for spin orientation 937 Uzs: Zeeman term for spin magnetic moment 938 Uzo: Zeeman term for orbital magnetic moment 939 Uef: electric energy by electric field 940 UvdW: semi-empirical vdW energy 941 942 (see also PRB 72, 045121(2005) for the energy contributions) 943 944 945 946 Chemical potential (Hartree) -0.175781250000 947 948*********************************************************** 949*********************************************************** 950 SCF history at MD=12 951*********************************************************** 952*********************************************************** 953 954 SCF= 1 NormRD= 1.000000000000 Uele= -23.407051716375 955 SCF= 2 NormRD= 0.006680322856 Uele= -23.446402620218 956 SCF= 3 NormRD= 0.002350113509 Uele= -23.431909436494 957 SCF= 4 NormRD= 0.001233116255 Uele= -23.426456237296 958 SCF= 5 NormRD= 0.000963196859 Uele= -23.425504262838 959 SCF= 6 NormRD= 0.000704038639 Uele= -23.426857038688 960 SCF= 7 NormRD= 0.000279366452 Uele= -23.426587897167 961 SCF= 8 NormRD= 0.000065060450 Uele= -23.426295001580 962 SCF= 9 NormRD= 0.000017690236 Uele= -23.426283328178 963 SCF= 10 NormRD= 0.000005459050 Uele= -23.426328095515 964 SCF= 11 NormRD= 0.000001144097 Uele= -23.426329510594 965 SCF= 12 NormRD= 0.000000155213 Uele= -23.426325540951 966 SCF= 13 NormRD= 0.000000119626 Uele= -23.426325943919 967 SCF= 14 NormRD= 0.000000027281 Uele= -23.426325975346 968 SCF= 15 NormRD= 0.000000004221 Uele= -23.426325937878 969 SCF= 16 NormRD= 0.000000003730 Uele= -23.426325932782 970 SCF= 17 NormRD= 0.000000000659 Uele= -23.426325935737 971 SCF= 18 NormRD= 0.000000000481 Uele= -23.426325935685 972 973******************************************************* 974 Total energy (Hartree) at MD =12 975******************************************************* 976 977 Uele. -23.426325935685 978 979 Ukin. 57.983915151338 980 UH0. -271.193451904701 981 UH1. 0.200568722214 982 Una. -57.018498441769 983 Unl. 3.860728284287 984 Uxc0. -11.865680973487 985 Uxc1. -11.865680973487 986 Ucore. 209.318440237682 987 Uhub. 0.000000000000 988 Ucs. 0.000000000000 989 Uzs. 0.000000000000 990 Uzo. 0.000000000000 991 Uef. 0.000000000000 992 UvdW 0.000000000000 993 Utot. -80.579659897923 994 995 Note: 996 997 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 998 999 Uene: band energy 1000 Ukin: kinetic energy 1001 UH0: electric part of screened Coulomb energy 1002 UH1: difference electron-electron Coulomb energy 1003 Una: neutral atom potential energy 1004 Unl: non-local potential energy 1005 Uxc0: exchange-correlation energy for alpha spin 1006 Uxc1: exchange-correlation energy for beta spin 1007 Ucore: core-core Coulomb energy 1008 Uhub: LDA+U energy 1009 Ucs: constraint energy for spin orientation 1010 Uzs: Zeeman term for spin magnetic moment 1011 Uzo: Zeeman term for orbital magnetic moment 1012 Uef: electric energy by electric field 1013 UvdW: semi-empirical vdW energy 1014 1015 (see also PRB 72, 045121(2005) for the energy contributions) 1016 1017 1018 1019 Chemical potential (Hartree) -0.175781250000 1020 1021*********************************************************** 1022*********************************************************** 1023 SCF history at MD=13 1024*********************************************************** 1025*********************************************************** 1026 1027 SCF= 1 NormRD= 1.000000000000 Uele= -23.409978957237 1028 SCF= 2 NormRD= 0.005900837658 Uele= -23.384085380864 1029 SCF= 3 NormRD= 0.001841419660 Uele= -23.394468943898 1030 SCF= 4 NormRD= 0.000756144826 Uele= -23.397299295277 1031 SCF= 5 NormRD= 0.001251026080 Uele= -23.397104311839 1032 SCF= 6 NormRD= 0.000896536021 Uele= -23.397199810518 1033 SCF= 7 NormRD= 0.000211156709 Uele= -23.397354885727 1034 SCF= 8 NormRD= 0.000046901771 Uele= -23.397421297778 1035 SCF= 9 NormRD= 0.000019504679 Uele= -23.397524273445 1036 SCF= 10 NormRD= 0.000005437095 Uele= -23.397505361640 1037 SCF= 11 NormRD= 0.000000806150 Uele= -23.397493345744 1038 SCF= 12 NormRD= 0.000000182083 Uele= -23.397496422182 1039 SCF= 13 NormRD= 0.000000091129 Uele= -23.397496266424 1040 SCF= 14 NormRD= 0.000000013435 Uele= -23.397496255891 1041 SCF= 15 NormRD= 0.000000006151 Uele= -23.397496265780 1042 SCF= 16 NormRD= 0.000000001210 Uele= -23.397496261612 1043 SCF= 17 NormRD= 0.000000000889 Uele= -23.397496262464 1044 1045******************************************************* 1046 Total energy (Hartree) at MD =13 1047******************************************************* 1048 1049 Uele. -23.397496262464 1050 1051 Ukin. 57.922604723301 1052 UH0. -270.994681142469 1053 UH1. 0.201643562475 1054 Una. -56.934257233093 1055 Unl. 3.870494289914 1056 Uxc0. -11.859346376259 1057 Uxc1. -11.859346376259 1058 Ucore. 209.073001387228 1059 Uhub. 0.000000000000 1060 Ucs. 0.000000000000 1061 Uzs. 0.000000000000 1062 Uzo. 0.000000000000 1063 Uef. 0.000000000000 1064 UvdW 0.000000000000 1065 Utot. -80.579887165163 1066 1067 Note: 1068 1069 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1070 1071 Uene: band energy 1072 Ukin: kinetic energy 1073 UH0: electric part of screened Coulomb energy 1074 UH1: difference electron-electron Coulomb energy 1075 Una: neutral atom potential energy 1076 Unl: non-local potential energy 1077 Uxc0: exchange-correlation energy for alpha spin 1078 Uxc1: exchange-correlation energy for beta spin 1079 Ucore: core-core Coulomb energy 1080 Uhub: LDA+U energy 1081 Ucs: constraint energy for spin orientation 1082 Uzs: Zeeman term for spin magnetic moment 1083 Uzo: Zeeman term for orbital magnetic moment 1084 Uef: electric energy by electric field 1085 UvdW: semi-empirical vdW energy 1086 1087 (see also PRB 72, 045121(2005) for the energy contributions) 1088 1089 1090 1091 Chemical potential (Hartree) -0.175781250000 1092 1093*********************************************************** 1094*********************************************************** 1095 SCF history at MD=14 1096*********************************************************** 1097*********************************************************** 1098 1099 SCF= 1 NormRD= 1.000000000000 Uele= -23.450974680425 1100 SCF= 2 NormRD= 0.012648839176 Uele= -23.460347966238 1101 SCF= 3 NormRD= 0.004914934143 Uele= -23.463854434536 1102 SCF= 4 NormRD= 0.003065131590 Uele= -23.456611408670 1103 SCF= 5 NormRD= 0.001484621332 Uele= -23.457667201747 1104 SCF= 6 NormRD= 0.001631642248 Uele= -23.458364868481 1105 SCF= 7 NormRD= 0.000641423359 Uele= -23.458249965515 1106 SCF= 8 NormRD= 0.000051041965 Uele= -23.458234087573 1107 SCF= 9 NormRD= 0.000025982498 Uele= -23.458170897632 1108 SCF= 10 NormRD= 0.000006798137 Uele= -23.458188749497 1109 SCF= 11 NormRD= 0.000001861567 Uele= -23.458206081078 1110 SCF= 12 NormRD= 0.000000445372 Uele= -23.458199406564 1111 SCF= 13 NormRD= 0.000000185600 Uele= -23.458199246363 1112 SCF= 14 NormRD= 0.000000027824 Uele= -23.458199514768 1113 SCF= 15 NormRD= 0.000000018013 Uele= -23.458199484498 1114 SCF= 16 NormRD= 0.000000004353 Uele= -23.458199480150 1115 SCF= 17 NormRD= 0.000000002980 Uele= -23.458199476946 1116 SCF= 18 NormRD= 0.000000001706 Uele= -23.458199477632 1117 1118******************************************************* 1119 Total energy (Hartree) at MD =14 1120******************************************************* 1121 1122 Uele. -23.458199477632 1123 1124 Ukin. 58.074325593444 1125 UH0. -271.508160460911 1126 UH1. 0.199091088631 1127 Una. -57.128797765988 1128 Unl. 3.844368012765 1129 Uxc0. -11.874645205617 1130 Uxc1. -11.874645205617 1131 Ucore. 209.703441872930 1132 Uhub. 0.000000000000 1133 Ucs. 0.000000000000 1134 Uzs. 0.000000000000 1135 Uzo. 0.000000000000 1136 Uef. 0.000000000000 1137 UvdW 0.000000000000 1138 Utot. -80.565022070363 1139 1140 Note: 1141 1142 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1143 1144 Uene: band energy 1145 Ukin: kinetic energy 1146 UH0: electric part of screened Coulomb energy 1147 UH1: difference electron-electron Coulomb energy 1148 Una: neutral atom potential energy 1149 Unl: non-local potential energy 1150 Uxc0: exchange-correlation energy for alpha spin 1151 Uxc1: exchange-correlation energy for beta spin 1152 Ucore: core-core Coulomb energy 1153 Uhub: LDA+U energy 1154 Ucs: constraint energy for spin orientation 1155 Uzs: Zeeman term for spin magnetic moment 1156 Uzo: Zeeman term for orbital magnetic moment 1157 Uef: electric energy by electric field 1158 UvdW: semi-empirical vdW energy 1159 1160 (see also PRB 72, 045121(2005) for the energy contributions) 1161 1162 1163 1164 Chemical potential (Hartree) -0.175781250000 1165 1166*********************************************************** 1167*********************************************************** 1168 SCF history at MD=15 1169*********************************************************** 1170*********************************************************** 1171 1172 SCF= 1 NormRD= 1.000000000000 Uele= -23.406385188817 1173 SCF= 2 NormRD= 0.024080563581 Uele= -23.307672587491 1174 SCF= 3 NormRD= 0.011520161433 Uele= -23.361425545574 1175 SCF= 4 NormRD= 0.006725331079 Uele= -23.360468072322 1176 SCF= 5 NormRD= 0.003098834703 Uele= -23.369960113977 1177 SCF= 6 NormRD= 0.003613669615 Uele= -23.363232369824 1178 SCF= 7 NormRD= 0.000989687174 Uele= -23.362927183382 1179 SCF= 8 NormRD= 0.000259377069 Uele= -23.364402877854 1180 SCF= 9 NormRD= 0.000053131925 Uele= -23.364631484084 1181 SCF= 10 NormRD= 0.000022180678 Uele= -23.364561429091 1182 SCF= 11 NormRD= 0.000002542295 Uele= -23.364519099047 1183 SCF= 12 NormRD= 0.000001086697 Uele= -23.364529019368 1184 SCF= 13 NormRD= 0.000000358665 Uele= -23.364529216869 1185 SCF= 14 NormRD= 0.000000093222 Uele= -23.364529173597 1186 SCF= 15 NormRD= 0.000000083481 Uele= -23.364529054938 1187 SCF= 16 NormRD= 0.000000007307 Uele= -23.364529035990 1188 SCF= 17 NormRD= 0.000000008530 Uele= -23.364529043136 1189 SCF= 18 NormRD= 0.000000001799 Uele= -23.364529041004 1190 SCF= 19 NormRD= 0.000000000818 Uele= -23.364529042005 1191 SCF= 20 NormRD= 0.000000000110 Uele= -23.364529041090 1192 1193******************************************************* 1194 Total energy (Hartree) at MD =15 1195******************************************************* 1196 1197 Uele. -23.364529041090 1198 1199 Ukin. 57.881877952513 1200 UH0. -270.644269201666 1201 UH1. 0.204393317195 1202 Una. -56.896949103567 1203 Unl. 3.896118574817 1204 Uxc0. -11.853625862038 1205 Uxc1. -11.853625862038 1206 Ucore. 208.722048714903 1207 Uhub. 0.000000000000 1208 Ucs. 0.000000000000 1209 Uzs. 0.000000000000 1210 Uzo. 0.000000000000 1211 Uef. 0.000000000000 1212 UvdW 0.000000000000 1213 Utot. -80.544031469881 1214 1215 Note: 1216 1217 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1218 1219 Uene: band energy 1220 Ukin: kinetic energy 1221 UH0: electric part of screened Coulomb energy 1222 UH1: difference electron-electron Coulomb energy 1223 Una: neutral atom potential energy 1224 Unl: non-local potential energy 1225 Uxc0: exchange-correlation energy for alpha spin 1226 Uxc1: exchange-correlation energy for beta spin 1227 Ucore: core-core Coulomb energy 1228 Uhub: LDA+U energy 1229 Ucs: constraint energy for spin orientation 1230 Uzs: Zeeman term for spin magnetic moment 1231 Uzo: Zeeman term for orbital magnetic moment 1232 Uef: electric energy by electric field 1233 UvdW: semi-empirical vdW energy 1234 1235 (see also PRB 72, 045121(2005) for the energy contributions) 1236 1237 1238 1239 Chemical potential (Hartree) -0.175781250000 1240 1241*********************************************************** 1242*********************************************************** 1243 SCF history at MD=16 1244*********************************************************** 1245*********************************************************** 1246 1247 SCF= 1 NormRD= 1.000000000000 Uele= -23.499626936835 1248 SCF= 2 NormRD= 0.146002902647 Uele= -23.338642005302 1249 SCF= 3 NormRD= 0.056974201511 Uele= -23.455099852256 1250 SCF= 4 NormRD= 0.032111426600 Uele= -23.425850318610 1251 SCF= 5 NormRD= 0.019023154957 Uele= -23.454701399899 1252 SCF= 6 NormRD= 0.007312970007 Uele= -23.442036886626 1253 SCF= 7 NormRD= 0.007925880667 Uele= -23.443349063434 1254 SCF= 8 NormRD= 0.002366430311 Uele= -23.444679148266 1255 SCF= 9 NormRD= 0.000335702232 Uele= -23.443216470590 1256 SCF= 10 NormRD= 0.000143794967 Uele= -23.443736781566 1257 SCF= 11 NormRD= 0.000024514057 Uele= -23.443635006434 1258 SCF= 12 NormRD= 0.000006174390 Uele= -23.443609609860 1259 SCF= 13 NormRD= 0.000001866052 Uele= -23.443627692623 1260 SCF= 14 NormRD= 0.000000725690 Uele= -23.443627986132 1261 SCF= 15 NormRD= 0.000000263462 Uele= -23.443625913496 1262 SCF= 16 NormRD= 0.000000133654 Uele= -23.443626523351 1263 SCF= 17 NormRD= 0.000000022422 Uele= -23.443626643433 1264 SCF= 18 NormRD= 0.000000020417 Uele= -23.443626633475 1265 SCF= 19 NormRD= 0.000000005441 Uele= -23.443626623093 1266 SCF= 20 NormRD= 0.000000001385 Uele= -23.443626624585 1267 SCF= 21 NormRD= 0.000000000685 Uele= -23.443626625101 1268 1269******************************************************* 1270 Total energy (Hartree) at MD =16 1271******************************************************* 1272 1273 Uele. -23.443626625101 1274 1275 Ukin. 58.015383169346 1276 UH0. -271.278325435213 1277 UH1. 0.200391603587 1278 Una. -57.064030657334 1279 Unl. 3.856640043153 1280 Uxc0. -11.865982251923 1281 Uxc1. -11.865982251923 1282 Ucore. 209.439348287767 1283 Uhub. 0.000000000000 1284 Ucs. 0.000000000000 1285 Uzs. 0.000000000000 1286 Uzo. 0.000000000000 1287 Uef. 0.000000000000 1288 UvdW 0.000000000000 1289 Utot. -80.562557492541 1290 1291 Note: 1292 1293 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1294 1295 Uene: band energy 1296 Ukin: kinetic energy 1297 UH0: electric part of screened Coulomb energy 1298 UH1: difference electron-electron Coulomb energy 1299 Una: neutral atom potential energy 1300 Unl: non-local potential energy 1301 Uxc0: exchange-correlation energy for alpha spin 1302 Uxc1: exchange-correlation energy for beta spin 1303 Ucore: core-core Coulomb energy 1304 Uhub: LDA+U energy 1305 Ucs: constraint energy for spin orientation 1306 Uzs: Zeeman term for spin magnetic moment 1307 Uzo: Zeeman term for orbital magnetic moment 1308 Uef: electric energy by electric field 1309 UvdW: semi-empirical vdW energy 1310 1311 (see also PRB 72, 045121(2005) for the energy contributions) 1312 1313 1314 1315 Chemical potential (Hartree) -0.175781250000 1316 1317*********************************************************** 1318*********************************************************** 1319 SCF history at MD=17 1320*********************************************************** 1321*********************************************************** 1322 1323 SCF= 1 NormRD= 1.000000000000 Uele= -23.262412093881 1324 SCF= 2 NormRD= 0.124852533171 Uele= -23.463137042890 1325 SCF= 3 NormRD= 0.035399141685 Uele= -23.385316500884 1326 SCF= 4 NormRD= 0.020540486558 Uele= -23.356288651249 1327 SCF= 5 NormRD= 0.015830504872 Uele= -23.351690036237 1328 SCF= 6 NormRD= 0.013923324725 Uele= -23.351963334636 1329 SCF= 7 NormRD= 0.004627762027 Uele= -23.352209597508 1330 SCF= 8 NormRD= 0.001760560319 Uele= -23.351309829897 1331 SCF= 9 NormRD= 0.000444279130 Uele= -23.352768047776 1332 SCF= 10 NormRD= 0.000112857433 Uele= -23.352052888430 1333 SCF= 11 NormRD= 0.000037340678 Uele= -23.352119278831 1334 SCF= 12 NormRD= 0.000005974149 Uele= -23.352168181474 1335 SCF= 13 NormRD= 0.000002748542 Uele= -23.352145178975 1336 SCF= 14 NormRD= 0.000001168962 Uele= -23.352146853542 1337 SCF= 15 NormRD= 0.000000446328 Uele= -23.352149070833 1338 SCF= 16 NormRD= 0.000000233690 Uele= -23.352148915305 1339 SCF= 17 NormRD= 0.000000409715 Uele= -23.352148322837 1340 SCF= 18 NormRD= 0.000000129142 Uele= -23.352148557006 1341 SCF= 19 NormRD= 0.000000015473 Uele= -23.352148598737 1342 SCF= 20 NormRD= 0.000000002804 Uele= -23.352148606438 1343 SCF= 21 NormRD= 0.000000000658 Uele= -23.352148607662 1344 SCF= 22 NormRD= 0.000000000106 Uele= -23.352148607602 1345 1346******************************************************* 1347 Total energy (Hartree) at MD =17 1348******************************************************* 1349 1350 Uele. -23.352148607602 1351 1352 Ukin. 57.836592435611 1353 UH0. -270.536663653163 1354 UH1. 0.204268075559 1355 Una. -56.833086742111 1356 Unl. 3.899053290662 1357 Uxc0. -11.847150080952 1358 Uxc1. -11.847150080952 1359 Ucore. 208.580883384727 1360 Uhub. 0.000000000000 1361 Ucs. 0.000000000000 1362 Uzs. 0.000000000000 1363 Uzo. 0.000000000000 1364 Uef. 0.000000000000 1365 UvdW 0.000000000000 1366 Utot. -80.543253370619 1367 1368 Note: 1369 1370 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1371 1372 Uene: band energy 1373 Ukin: kinetic energy 1374 UH0: electric part of screened Coulomb energy 1375 UH1: difference electron-electron Coulomb energy 1376 Una: neutral atom potential energy 1377 Unl: non-local potential energy 1378 Uxc0: exchange-correlation energy for alpha spin 1379 Uxc1: exchange-correlation energy for beta spin 1380 Ucore: core-core Coulomb energy 1381 Uhub: LDA+U energy 1382 Ucs: constraint energy for spin orientation 1383 Uzs: Zeeman term for spin magnetic moment 1384 Uzo: Zeeman term for orbital magnetic moment 1385 Uef: electric energy by electric field 1386 UvdW: semi-empirical vdW energy 1387 1388 (see also PRB 72, 045121(2005) for the energy contributions) 1389 1390 1391 1392 Chemical potential (Hartree) -0.175781250000 1393 1394*********************************************************** 1395*********************************************************** 1396 SCF history at MD=18 1397*********************************************************** 1398*********************************************************** 1399 1400 SCF= 1 NormRD= 1.000000000000 Uele= -23.417318069938 1401 SCF= 2 NormRD= 0.014975081364 Uele= -23.442535367358 1402 SCF= 3 NormRD= 0.008342364362 Uele= -23.439482398149 1403 SCF= 4 NormRD= 0.005429006407 Uele= -23.427208312911 1404 SCF= 5 NormRD= 0.002464432484 Uele= -23.428103855491 1405 SCF= 6 NormRD= 0.001911683109 Uele= -23.429484108172 1406 SCF= 7 NormRD= 0.000195742832 Uele= -23.430037666647 1407 SCF= 8 NormRD= 0.000066531565 Uele= -23.429964874246 1408 SCF= 9 NormRD= 0.000017439721 Uele= -23.429824933031 1409 SCF= 10 NormRD= 0.000007265794 Uele= -23.429862613466 1410 SCF= 11 NormRD= 0.000001895458 Uele= -23.429869870154 1411 SCF= 12 NormRD= 0.000000195467 Uele= -23.429863178161 1412 SCF= 13 NormRD= 0.000000065359 Uele= -23.429863650965 1413 SCF= 14 NormRD= 0.000000028313 Uele= -23.429863623147 1414 SCF= 15 NormRD= 0.000000006424 Uele= -23.429863643558 1415 SCF= 16 NormRD= 0.000000002013 Uele= -23.429863642076 1416 SCF= 17 NormRD= 0.000000002596 Uele= -23.429863639776 1417 SCF= 18 NormRD= 0.000000001266 Uele= -23.429863639784 1418 1419******************************************************* 1420 Total energy (Hartree) at MD =18 1421******************************************************* 1422 1423 Uele. -23.429863639784 1424 1425 Ukin. 57.976538395487 1426 UH0. -271.104288302149 1427 UH1. 0.201070140478 1428 Una. -57.021501849718 1429 Unl. 3.864944573767 1430 Uxc0. -11.860938589414 1431 Uxc1. -11.860938589414 1432 Ucore. 209.242003628709 1433 Uhub. 0.000000000000 1434 Ucs. 0.000000000000 1435 Uzs. 0.000000000000 1436 Uzo. 0.000000000000 1437 Uef. 0.000000000000 1438 UvdW 0.000000000000 1439 Utot. -80.563110592252 1440 1441 Note: 1442 1443 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1444 1445 Uene: band energy 1446 Ukin: kinetic energy 1447 UH0: electric part of screened Coulomb energy 1448 UH1: difference electron-electron Coulomb energy 1449 Una: neutral atom potential energy 1450 Unl: non-local potential energy 1451 Uxc0: exchange-correlation energy for alpha spin 1452 Uxc1: exchange-correlation energy for beta spin 1453 Ucore: core-core Coulomb energy 1454 Uhub: LDA+U energy 1455 Ucs: constraint energy for spin orientation 1456 Uzs: Zeeman term for spin magnetic moment 1457 Uzo: Zeeman term for orbital magnetic moment 1458 Uef: electric energy by electric field 1459 UvdW: semi-empirical vdW energy 1460 1461 (see also PRB 72, 045121(2005) for the energy contributions) 1462 1463 1464 1465 Chemical potential (Hartree) -0.175781250000 1466 1467*********************************************************** 1468*********************************************************** 1469 SCF history at MD=19 1470*********************************************************** 1471*********************************************************** 1472 1473 SCF= 1 NormRD= 1.000000000000 Uele= -23.334172627360 1474 SCF= 2 NormRD= 0.005950614200 Uele= -23.353001200215 1475 SCF= 3 NormRD= 0.004497649370 Uele= -23.348162163379 1476 SCF= 4 NormRD= 0.005443433692 Uele= -23.344747358203 1477 SCF= 5 NormRD= 0.002250886896 Uele= -23.342818101390 1478 SCF= 6 NormRD= 0.000744966199 Uele= -23.344678516600 1479 SCF= 7 NormRD= 0.000116413123 Uele= -23.344826208553 1480 SCF= 8 NormRD= 0.000054759324 Uele= -23.344793351790 1481 SCF= 9 NormRD= 0.000017733415 Uele= -23.344702583507 1482 SCF= 10 NormRD= 0.000002817769 Uele= -23.344720375049 1483 SCF= 11 NormRD= 0.000001008636 Uele= -23.344726528752 1484 SCF= 12 NormRD= 0.000000362124 Uele= -23.344723877708 1485 SCF= 13 NormRD= 0.000000098451 Uele= -23.344723732595 1486 SCF= 14 NormRD= 0.000000034225 Uele= -23.344724030842 1487 SCF= 15 NormRD= 0.000000026378 Uele= -23.344724040065 1488 SCF= 16 NormRD= 0.000000004869 Uele= -23.344724021891 1489 SCF= 17 NormRD= 0.000000007567 Uele= -23.344724018759 1490 SCF= 18 NormRD= 0.000000000778 Uele= -23.344724020950 1491 SCF= 19 NormRD= 0.000000000176 Uele= -23.344724020484 1492 1493******************************************************* 1494 Total energy (Hartree) at MD =19 1495******************************************************* 1496 1497 Uele. -23.344724020484 1498 1499 Ukin. 57.813750906181 1500 UH0. -270.471344565364 1501 UH1. 0.204286142688 1502 Una. -56.801609682733 1503 Unl. 3.901129417373 1504 Uxc0. -11.843987169522 1505 Uxc1. -11.843987169522 1506 Ucore. 208.498738471690 1507 Uhub. 0.000000000000 1508 Ucs. 0.000000000000 1509 Uzs. 0.000000000000 1510 Uzo. 0.000000000000 1511 Uef. 0.000000000000 1512 UvdW 0.000000000000 1513 Utot. -80.543023649210 1514 1515 Note: 1516 1517 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1518 1519 Uene: band energy 1520 Ukin: kinetic energy 1521 UH0: electric part of screened Coulomb energy 1522 UH1: difference electron-electron Coulomb energy 1523 Una: neutral atom potential energy 1524 Unl: non-local potential energy 1525 Uxc0: exchange-correlation energy for alpha spin 1526 Uxc1: exchange-correlation energy for beta spin 1527 Ucore: core-core Coulomb energy 1528 Uhub: LDA+U energy 1529 Ucs: constraint energy for spin orientation 1530 Uzs: Zeeman term for spin magnetic moment 1531 Uzo: Zeeman term for orbital magnetic moment 1532 Uef: electric energy by electric field 1533 UvdW: semi-empirical vdW energy 1534 1535 (see also PRB 72, 045121(2005) for the energy contributions) 1536 1537 1538 1539 Chemical potential (Hartree) -0.175781250000 1540 1541*********************************************************** 1542*********************************************************** 1543 SCF history at MD=20 1544*********************************************************** 1545*********************************************************** 1546 1547 SCF= 1 NormRD= 1.000000000000 Uele= -23.354584248168 1548 SCF= 2 NormRD= 0.015274324169 Uele= -23.394074298578 1549 SCF= 3 NormRD= 0.003613682083 Uele= -23.374144477816 1550 SCF= 4 NormRD= 0.002142407250 Uele= -23.370743306317 1551 SCF= 5 NormRD= 0.004310969892 Uele= -23.368634283475 1552 SCF= 6 NormRD= 0.000675974467 Uele= -23.370283123077 1553 SCF= 7 NormRD= 0.000114364754 Uele= -23.370685330049 1554 SCF= 8 NormRD= 0.000045206157 Uele= -23.370379280160 1555 SCF= 9 NormRD= 0.000014484395 Uele= -23.370329163862 1556 SCF= 10 NormRD= 0.000007663914 Uele= -23.370371562919 1557 SCF= 11 NormRD= 0.000001717339 Uele= -23.370370962766 1558 SCF= 12 NormRD= 0.000001050255 Uele= -23.370368863882 1559 SCF= 13 NormRD= 0.000000166243 Uele= -23.370368367253 1560 SCF= 14 NormRD= 0.000000043839 Uele= -23.370368784964 1561 SCF= 15 NormRD= 0.000000037520 Uele= -23.370368781770 1562 SCF= 16 NormRD= 0.000000010829 Uele= -23.370368790776 1563 SCF= 17 NormRD= 0.000000016661 Uele= -23.370368793509 1564 SCF= 18 NormRD= 0.000000001511 Uele= -23.370368790539 1565 SCF= 19 NormRD= 0.000000000485 Uele= -23.370368791413 1566 1567******************************************************* 1568 Total energy (Hartree) at MD =20 1569******************************************************* 1570 1571 Uele. -23.370368791413 1572 1573 Ukin. 57.832098890631 1574 UH0. -270.722396178131 1575 UH1. 0.203080251622 1576 Una. -56.833129127077 1577 Unl. 3.888956110469 1578 Uxc0. -11.846583300290 1579 Uxc1. -11.846583300290 1580 Ucore. 208.745980203531 1581 Uhub. 0.000000000000 1582 Ucs. 0.000000000000 1583 Uzs. 0.000000000000 1584 Uzo. 0.000000000000 1585 Uef. 0.000000000000 1586 UvdW 0.000000000000 1587 Utot. -80.578576449534 1588 1589 Note: 1590 1591 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1592 1593 Uene: band energy 1594 Ukin: kinetic energy 1595 UH0: electric part of screened Coulomb energy 1596 UH1: difference electron-electron Coulomb energy 1597 Una: neutral atom potential energy 1598 Unl: non-local potential energy 1599 Uxc0: exchange-correlation energy for alpha spin 1600 Uxc1: exchange-correlation energy for beta spin 1601 Ucore: core-core Coulomb energy 1602 Uhub: LDA+U energy 1603 Ucs: constraint energy for spin orientation 1604 Uzs: Zeeman term for spin magnetic moment 1605 Uzo: Zeeman term for orbital magnetic moment 1606 Uef: electric energy by electric field 1607 UvdW: semi-empirical vdW energy 1608 1609 (see also PRB 72, 045121(2005) for the energy contributions) 1610 1611 1612 1613 Chemical potential (Hartree) -0.175781250000 1614 1615*********************************************************** 1616*********************************************************** 1617 SCF history at MD=21 1618*********************************************************** 1619*********************************************************** 1620 1621 SCF= 1 NormRD= 1.000000000000 Uele= -23.361431077266 1622 SCF= 2 NormRD= 0.019994816198 Uele= -23.421975370417 1623 SCF= 3 NormRD= 0.005162598632 Uele= -23.388895273500 1624 SCF= 4 NormRD= 0.002321934109 Uele= -23.386835966781 1625 SCF= 5 NormRD= 0.005535711858 Uele= -23.383665455365 1626 SCF= 6 NormRD= 0.001548212336 Uele= -23.385296553675 1627 SCF= 7 NormRD= 0.000558275646 Uele= -23.386623596542 1628 SCF= 8 NormRD= 0.000077593479 Uele= -23.385992289474 1629 SCF= 9 NormRD= 0.000032942401 Uele= -23.385790382604 1630 SCF= 10 NormRD= 0.000012161444 Uele= -23.385834883862 1631 SCF= 11 NormRD= 0.000002817151 Uele= -23.385861347530 1632 SCF= 12 NormRD= 0.000001666026 Uele= -23.385857599132 1633 SCF= 13 NormRD= 0.000000205502 Uele= -23.385856701462 1634 SCF= 14 NormRD= 0.000000076443 Uele= -23.385857107399 1635 SCF= 15 NormRD= 0.000000035633 Uele= -23.385857127203 1636 SCF= 16 NormRD= 0.000000024988 Uele= -23.385857143023 1637 SCF= 17 NormRD= 0.000000013500 Uele= -23.385857146137 1638 SCF= 18 NormRD= 0.000000001439 Uele= -23.385857140741 1639 SCF= 19 NormRD= 0.000000000837 Uele= -23.385857142284 1640 SCF= 20 NormRD= 0.000000000342 Uele= -23.385857141224 1641 SCF= 21 NormRD= 0.000000000027 Uele= -23.385857141100 1642 1643******************************************************* 1644 Total energy (Hartree) at MD =21 1645******************************************************* 1646 1647 Uele. -23.385857141100 1648 1649 Ukin. 57.869859977738 1650 UH0. -270.887938579257 1651 UH1. 0.201935731695 1652 Una. -56.873383544056 1653 Unl. 3.877981377116 1654 Uxc0. -11.851050717720 1655 Uxc1. -11.851050717720 1656 Ucore. 208.932805974196 1657 Uhub. 0.000000000000 1658 Ucs. 0.000000000000 1659 Uzs. 0.000000000000 1660 Uzo. 0.000000000000 1661 Uef. 0.000000000000 1662 UvdW 0.000000000000 1663 Utot. -80.580840498008 1664 1665 Note: 1666 1667 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1668 1669 Uene: band energy 1670 Ukin: kinetic energy 1671 UH0: electric part of screened Coulomb energy 1672 UH1: difference electron-electron Coulomb energy 1673 Una: neutral atom potential energy 1674 Unl: non-local potential energy 1675 Uxc0: exchange-correlation energy for alpha spin 1676 Uxc1: exchange-correlation energy for beta spin 1677 Ucore: core-core Coulomb energy 1678 Uhub: LDA+U energy 1679 Ucs: constraint energy for spin orientation 1680 Uzs: Zeeman term for spin magnetic moment 1681 Uzo: Zeeman term for orbital magnetic moment 1682 Uef: electric energy by electric field 1683 UvdW: semi-empirical vdW energy 1684 1685 (see also PRB 72, 045121(2005) for the energy contributions) 1686 1687 1688 1689 Chemical potential (Hartree) -0.175781250000 1690 1691*********************************************************** 1692*********************************************************** 1693 SCF history at MD=22 1694*********************************************************** 1695*********************************************************** 1696 1697 SCF= 1 NormRD= 1.000000000000 Uele= -23.394095675770 1698 SCF= 2 NormRD= 0.002802115397 Uele= -23.384488675035 1699 SCF= 3 NormRD= 0.001335179258 Uele= -23.386405831108 1700 SCF= 4 NormRD= 0.000688608135 Uele= -23.388605457540 1701 SCF= 5 NormRD= 0.000395938282 Uele= -23.388896634085 1702 SCF= 6 NormRD= 0.000463030985 Uele= -23.388616731033 1703 SCF= 7 NormRD= 0.000044657792 Uele= -23.388571381757 1704 SCF= 8 NormRD= 0.000030225133 Uele= -23.388572265123 1705 SCF= 9 NormRD= 0.000004509672 Uele= -23.388601073938 1706 SCF= 10 NormRD= 0.000001725299 Uele= -23.388593147587 1707 SCF= 11 NormRD= 0.000000449816 Uele= -23.388591918252 1708 SCF= 12 NormRD= 0.000000099798 Uele= -23.388593210612 1709 SCF= 13 NormRD= 0.000000047749 Uele= -23.388593308039 1710 SCF= 14 NormRD= 0.000000007843 Uele= -23.388593213196 1711 SCF= 15 NormRD= 0.000000005513 Uele= -23.388593210017 1712 SCF= 16 NormRD= 0.000000002014 Uele= -23.388593210780 1713 1714******************************************************* 1715 Total energy (Hartree) at MD =22 1716******************************************************* 1717 1718 Uele. -23.388593210780 1719 1720 Ukin. 57.881900562663 1721 UH0. -270.934136207409 1722 UH1. 0.201767930409 1723 Una. -56.887340470173 1724 Unl. 3.876125793718 1725 Uxc0. -11.852876255218 1726 Uxc1. -11.852876255218 1727 Ucore. 208.986477738674 1728 Uhub. 0.000000000000 1729 Ucs. 0.000000000000 1730 Uzs. 0.000000000000 1731 Uzo. 0.000000000000 1732 Uef. 0.000000000000 1733 UvdW 0.000000000000 1734 Utot. -80.580957162554 1735 1736 Note: 1737 1738 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1739 1740 Uene: band energy 1741 Ukin: kinetic energy 1742 UH0: electric part of screened Coulomb energy 1743 UH1: difference electron-electron Coulomb energy 1744 Una: neutral atom potential energy 1745 Unl: non-local potential energy 1746 Uxc0: exchange-correlation energy for alpha spin 1747 Uxc1: exchange-correlation energy for beta spin 1748 Ucore: core-core Coulomb energy 1749 Uhub: LDA+U energy 1750 Ucs: constraint energy for spin orientation 1751 Uzs: Zeeman term for spin magnetic moment 1752 Uzo: Zeeman term for orbital magnetic moment 1753 Uef: electric energy by electric field 1754 UvdW: semi-empirical vdW energy 1755 1756 (see also PRB 72, 045121(2005) for the energy contributions) 1757 1758 1759 1760 Chemical potential (Hartree) -0.175781250000 1761 1762*********************************************************** 1763*********************************************************** 1764 SCF history at MD=23 1765*********************************************************** 1766*********************************************************** 1767 1768 SCF= 1 NormRD= 1.000000000000 Uele= -23.411801936093 1769 SCF= 2 NormRD= 0.002566135004 Uele= -23.395841549600 1770 SCF= 3 NormRD= 0.001007887869 Uele= -23.401734882860 1771 SCF= 4 NormRD= 0.000746775759 Uele= -23.403738858177 1772 SCF= 5 NormRD= 0.000886031009 Uele= -23.404774314005 1773 SCF= 6 NormRD= 0.000399903885 Uele= -23.403823478431 1774 SCF= 7 NormRD= 0.000040635981 Uele= -23.403845255916 1775 SCF= 8 NormRD= 0.000023249028 Uele= -23.403956711439 1776 SCF= 9 NormRD= 0.000007007845 Uele= -23.403951529314 1777 SCF= 10 NormRD= 0.000002084014 Uele= -23.403943279609 1778 SCF= 11 NormRD= 0.000000562156 Uele= -23.403940994728 1779 SCF= 12 NormRD= 0.000000071881 Uele= -23.403942755876 1780 SCF= 13 NormRD= 0.000000046178 Uele= -23.403942691877 1781 SCF= 14 NormRD= 0.000000008060 Uele= -23.403942646575 1782 SCF= 15 NormRD= 0.000000006489 Uele= -23.403942642525 1783 SCF= 16 NormRD= 0.000000002821 Uele= -23.403942642722 1784 1785******************************************************* 1786 Total energy (Hartree) at MD =23 1787******************************************************* 1788 1789 Uele. -23.403942642722 1790 1791 Ukin. 57.936823989034 1792 UH0. -271.149237211322 1793 UH1. 0.201069491769 1794 Una. -56.953174948733 1795 Unl. 3.867518907707 1796 Uxc0. -11.860599091564 1797 Uxc1. -11.860599091564 1798 Ucore. 209.237076204983 1799 Uhub. 0.000000000000 1800 Ucs. 0.000000000000 1801 Uzs. 0.000000000000 1802 Uzo. 0.000000000000 1803 Uef. 0.000000000000 1804 UvdW 0.000000000000 1805 Utot. -80.581121749691 1806 1807 Note: 1808 1809 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1810 1811 Uene: band energy 1812 Ukin: kinetic energy 1813 UH0: electric part of screened Coulomb energy 1814 UH1: difference electron-electron Coulomb energy 1815 Una: neutral atom potential energy 1816 Unl: non-local potential energy 1817 Uxc0: exchange-correlation energy for alpha spin 1818 Uxc1: exchange-correlation energy for beta spin 1819 Ucore: core-core Coulomb energy 1820 Uhub: LDA+U energy 1821 Ucs: constraint energy for spin orientation 1822 Uzs: Zeeman term for spin magnetic moment 1823 Uzo: Zeeman term for orbital magnetic moment 1824 Uef: electric energy by electric field 1825 UvdW: semi-empirical vdW energy 1826 1827 (see also PRB 72, 045121(2005) for the energy contributions) 1828 1829 1830 1831 Chemical potential (Hartree) -0.175781250000 1832 1833*********************************************************** 1834*********************************************************** 1835 SCF history at MD=24 1836*********************************************************** 1837*********************************************************** 1838 1839 SCF= 1 NormRD= 1.000000000000 Uele= -23.415092715317 1840 SCF= 2 NormRD= 0.001847174712 Uele= -23.405188858312 1841 SCF= 3 NormRD= 0.000726284717 Uele= -23.408726986086 1842 SCF= 4 NormRD= 0.000413897794 Uele= -23.410194498102 1843 SCF= 5 NormRD= 0.000584263858 Uele= -23.410652651922 1844 SCF= 6 NormRD= 0.000327362024 Uele= -23.410229484676 1845 SCF= 7 NormRD= 0.000033926976 Uele= -23.410236546678 1846 SCF= 8 NormRD= 0.000017570912 Uele= -23.410289208752 1847 SCF= 9 NormRD= 0.000003617540 Uele= -23.410299131715 1848 SCF= 10 NormRD= 0.000001569147 Uele= -23.410292799561 1849 SCF= 11 NormRD= 0.000000447402 Uele= -23.410291109422 1850 SCF= 12 NormRD= 0.000000077002 Uele= -23.410292296840 1851 SCF= 13 NormRD= 0.000000039913 Uele= -23.410292370451 1852 SCF= 14 NormRD= 0.000000003317 Uele= -23.410292316654 1853 SCF= 15 NormRD= 0.000000002512 Uele= -23.410292311775 1854 SCF= 16 NormRD= 0.000000002569 Uele= -23.410292311988 1855 1856******************************************************* 1857 Total energy (Hartree) at MD =24 1858******************************************************* 1859 1860 Uele. -23.410292311988 1861 1862 Ukin. 57.956240644962 1863 UH0. -271.240449464568 1864 UH1. 0.200895027420 1865 Una. -56.976920436079 1866 Unl. 3.864519513697 1867 Uxc0. -11.863183625504 1868 Uxc1. -11.863183625504 1869 Ucore. 209.340940444230 1870 Uhub. 0.000000000000 1871 Ucs. 0.000000000000 1872 Uzs. 0.000000000000 1873 Uzo. 0.000000000000 1874 Uef. 0.000000000000 1875 UvdW 0.000000000000 1876 Utot. -80.581141521347 1877 1878 Note: 1879 1880 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1881 1882 Uene: band energy 1883 Ukin: kinetic energy 1884 UH0: electric part of screened Coulomb energy 1885 UH1: difference electron-electron Coulomb energy 1886 Una: neutral atom potential energy 1887 Unl: non-local potential energy 1888 Uxc0: exchange-correlation energy for alpha spin 1889 Uxc1: exchange-correlation energy for beta spin 1890 Ucore: core-core Coulomb energy 1891 Uhub: LDA+U energy 1892 Ucs: constraint energy for spin orientation 1893 Uzs: Zeeman term for spin magnetic moment 1894 Uzo: Zeeman term for orbital magnetic moment 1895 Uef: electric energy by electric field 1896 UvdW: semi-empirical vdW energy 1897 1898 (see also PRB 72, 045121(2005) for the energy contributions) 1899 1900 1901 1902 Chemical potential (Hartree) -0.175781250000 1903 1904*********************************************************** 1905*********************************************************** 1906 SCF history at MD=25 1907*********************************************************** 1908*********************************************************** 1909 1910 SCF= 1 NormRD= 1.000000000000 Uele= -23.417217789329 1911 SCF= 2 NormRD= 0.001048309256 Uele= -23.414219564362 1912 SCF= 3 NormRD= 0.000418582352 Uele= -23.415373366180 1913 SCF= 4 NormRD= 0.000376265233 Uele= -23.415664380939 1914 SCF= 5 NormRD= 0.000323888254 Uele= -23.415947163121 1915 SCF= 6 NormRD= 0.000129942874 Uele= -23.415791024433 1916 SCF= 7 NormRD= 0.000022738434 Uele= -23.415778765507 1917 SCF= 8 NormRD= 0.000012523662 Uele= -23.415771054242 1918 SCF= 9 NormRD= 0.000002523399 Uele= -23.415787957331 1919 SCF= 10 NormRD= 0.000000728761 Uele= -23.415785236435 1920 SCF= 11 NormRD= 0.000000212897 Uele= -23.415784851872 1921 SCF= 12 NormRD= 0.000000054692 Uele= -23.415785027441 1922 SCF= 13 NormRD= 0.000000015466 Uele= -23.415785128205 1923 SCF= 14 NormRD= 0.000000003182 Uele= -23.415785067526 1924 SCF= 15 NormRD= 0.000000002286 Uele= -23.415785068950 1925 SCF= 16 NormRD= 0.000000002320 Uele= -23.415785070775 1926 SCF= 17 NormRD= 0.000000000733 Uele= -23.415785071114 1927 1928******************************************************* 1929 Total energy (Hartree) at MD =25 1930******************************************************* 1931 1932 Uele. -23.415785071114 1933 1934 Ukin. 57.971444373669 1935 UH0. -271.336798563830 1936 UH1. 0.200782496909 1937 Una. -56.994948172180 1938 Unl. 3.861894340437 1939 Uxc0. -11.865142081129 1940 Uxc1. -11.865142081129 1941 Ucore. 209.446752158389 1942 Uhub. 0.000000000000 1943 Ucs. 0.000000000000 1944 Uzs. 0.000000000000 1945 Uzo. 0.000000000000 1946 Uef. 0.000000000000 1947 UvdW 0.000000000000 1948 Utot. -80.581157528865 1949 1950 Note: 1951 1952 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1953 1954 Uene: band energy 1955 Ukin: kinetic energy 1956 UH0: electric part of screened Coulomb energy 1957 UH1: difference electron-electron Coulomb energy 1958 Una: neutral atom potential energy 1959 Unl: non-local potential energy 1960 Uxc0: exchange-correlation energy for alpha spin 1961 Uxc1: exchange-correlation energy for beta spin 1962 Ucore: core-core Coulomb energy 1963 Uhub: LDA+U energy 1964 Ucs: constraint energy for spin orientation 1965 Uzs: Zeeman term for spin magnetic moment 1966 Uzo: Zeeman term for orbital magnetic moment 1967 Uef: electric energy by electric field 1968 UvdW: semi-empirical vdW energy 1969 1970 (see also PRB 72, 045121(2005) for the energy contributions) 1971 1972 1973 1974 Chemical potential (Hartree) -0.175781250000 1975 1976*********************************************************** 1977*********************************************************** 1978 SCF history at MD=26 1979*********************************************************** 1980*********************************************************** 1981 1982 SCF= 1 NormRD= 1.000000000000 Uele= -23.419085183692 1983 SCF= 2 NormRD= 0.000806234819 Uele= -23.417327504794 1984 SCF= 3 NormRD= 0.000506834245 Uele= -23.418011265276 1985 SCF= 4 NormRD= 0.000604713555 Uele= -23.418077592518 1986 SCF= 5 NormRD= 0.000152114816 Uele= -23.418230070971 1987 SCF= 6 NormRD= 0.000107260299 Uele= -23.418238442592 1988 SCF= 7 NormRD= 0.000014350702 Uele= -23.418160756167 1989 SCF= 8 NormRD= 0.000008807119 Uele= -23.418185772403 1990 SCF= 9 NormRD= 0.000002373903 Uele= -23.418182153935 1991 SCF= 10 NormRD= 0.000000494119 Uele= -23.418183095960 1992 SCF= 11 NormRD= 0.000000110428 Uele= -23.418182585479 1993 SCF= 12 NormRD= 0.000000034685 Uele= -23.418182685058 1994 SCF= 13 NormRD= 0.000000008359 Uele= -23.418182714196 1995 SCF= 14 NormRD= 0.000000003251 Uele= -23.418182687315 1996 SCF= 15 NormRD= 0.000000002706 Uele= -23.418182690313 1997 SCF= 16 NormRD= 0.000000000340 Uele= -23.418182692820 1998 SCF= 17 NormRD= 0.000000000200 Uele= -23.418182692576 1999 2000******************************************************* 2001 Total energy (Hartree) at MD =26 2002******************************************************* 2003 2004 Uele. -23.418182692576 2005 2006 Ukin. 57.977422234051 2007 UH0. -271.410328139404 2008 UH1. 0.200733649029 2009 Una. -57.001155194932 2010 Unl. 3.860518126494 2011 Uxc0. -11.865883689787 2012 Uxc1. -11.865883689787 2013 Ucore. 209.523409307701 2014 Uhub. 0.000000000000 2015 Ucs. 0.000000000000 2016 Uzs. 0.000000000000 2017 Uzo. 0.000000000000 2018 Uef. 0.000000000000 2019 UvdW 0.000000000000 2020 Utot. -80.581167396633 2021 2022 Note: 2023 2024 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2025 2026 Uene: band energy 2027 Ukin: kinetic energy 2028 UH0: electric part of screened Coulomb energy 2029 UH1: difference electron-electron Coulomb energy 2030 Una: neutral atom potential energy 2031 Unl: non-local potential energy 2032 Uxc0: exchange-correlation energy for alpha spin 2033 Uxc1: exchange-correlation energy for beta spin 2034 Ucore: core-core Coulomb energy 2035 Uhub: LDA+U energy 2036 Ucs: constraint energy for spin orientation 2037 Uzs: Zeeman term for spin magnetic moment 2038 Uzo: Zeeman term for orbital magnetic moment 2039 Uef: electric energy by electric field 2040 UvdW: semi-empirical vdW energy 2041 2042 (see also PRB 72, 045121(2005) for the energy contributions) 2043 2044 2045 2046 Chemical potential (Hartree) -0.175781250000 2047 2048*********************************************************** 2049*********************************************************** 2050 SCF history at MD=27 2051*********************************************************** 2052*********************************************************** 2053 2054 SCF= 1 NormRD= 1.000000000000 Uele= -23.418722400015 2055 SCF= 2 NormRD= 0.000694167820 Uele= -23.416012676185 2056 SCF= 3 NormRD= 0.000401924077 Uele= -23.416870256027 2057 SCF= 4 NormRD= 0.000408816133 Uele= -23.417378071044 2058 SCF= 5 NormRD= 0.000244739599 Uele= -23.417651580587 2059 SCF= 6 NormRD= 0.000096362760 Uele= -23.417346807186 2060 SCF= 7 NormRD= 0.000012665266 Uele= -23.417340139314 2061 SCF= 8 NormRD= 0.000005378562 Uele= -23.417369110239 2062 SCF= 9 NormRD= 0.000000832999 Uele= -23.417371364403 2063 SCF= 10 NormRD= 0.000000428733 Uele= -23.417368002572 2064 SCF= 11 NormRD= 0.000000170612 Uele= -23.417368657714 2065 SCF= 12 NormRD= 0.000000024757 Uele= -23.417368899065 2066 SCF= 13 NormRD= 0.000000015388 Uele= -23.417368935868 2067 SCF= 14 NormRD= 0.000000001166 Uele= -23.417368924153 2068 SCF= 15 NormRD= 0.000000001359 Uele= -23.417368924274 2069 2070******************************************************* 2071 Total energy (Hartree) at MD =27 2072******************************************************* 2073 2074 Uele. -23.417368924274 2075 2076 Ukin. 57.975536122478 2077 UH0. -271.414743996208 2078 UH1. 0.200736447131 2079 Una. -56.998652319636 2080 Unl. 3.860781364007 2081 Uxc0. -11.865641184655 2082 Uxc1. -11.865641184655 2083 Ucore. 209.526453328106 2084 Uhub. 0.000000000000 2085 Ucs. 0.000000000000 2086 Uzs. 0.000000000000 2087 Uzo. 0.000000000000 2088 Uef. 0.000000000000 2089 UvdW 0.000000000000 2090 Utot. -80.581171423433 2091 2092 Note: 2093 2094 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2095 2096 Uene: band energy 2097 Ukin: kinetic energy 2098 UH0: electric part of screened Coulomb energy 2099 UH1: difference electron-electron Coulomb energy 2100 Una: neutral atom potential energy 2101 Unl: non-local potential energy 2102 Uxc0: exchange-correlation energy for alpha spin 2103 Uxc1: exchange-correlation energy for beta spin 2104 Ucore: core-core Coulomb energy 2105 Uhub: LDA+U energy 2106 Ucs: constraint energy for spin orientation 2107 Uzs: Zeeman term for spin magnetic moment 2108 Uzo: Zeeman term for orbital magnetic moment 2109 Uef: electric energy by electric field 2110 UvdW: semi-empirical vdW energy 2111 2112 (see also PRB 72, 045121(2005) for the energy contributions) 2113 2114 2115 2116 Chemical potential (Hartree) -0.175781250000 2117 2118*********************************************************** 2119*********************************************************** 2120 SCF history at MD=28 2121*********************************************************** 2122*********************************************************** 2123 2124 SCF= 1 NormRD= 1.000000000000 Uele= -23.418727522367 2125 SCF= 2 NormRD= 0.001595258947 Uele= -23.413189609435 2126 SCF= 3 NormRD= 0.000977435745 Uele= -23.414761560055 2127 SCF= 4 NormRD= 0.000940309496 Uele= -23.416070031481 2128 SCF= 5 NormRD= 0.000668639453 Uele= -23.416626637394 2129 SCF= 6 NormRD= 0.000138340368 Uele= -23.416043480065 2130 SCF= 7 NormRD= 0.000013464494 Uele= -23.415939943369 2131 SCF= 8 NormRD= 0.000007952015 Uele= -23.415978831374 2132 SCF= 9 NormRD= 0.000002367286 Uele= -23.415979235076 2133 SCF= 10 NormRD= 0.000000930681 Uele= -23.415973653063 2134 SCF= 11 NormRD= 0.000000255212 Uele= -23.415974362717 2135 SCF= 12 NormRD= 0.000000026558 Uele= -23.415975065454 2136 SCF= 13 NormRD= 0.000000011297 Uele= -23.415975078021 2137 SCF= 14 NormRD= 0.000000003896 Uele= -23.415975068829 2138 SCF= 15 NormRD= 0.000000001956 Uele= -23.415975068736 2139 2140******************************************************* 2141 Total energy (Hartree) at MD =28 2142******************************************************* 2143 2144 Uele. -23.415975068736 2145 2146 Ukin. 57.973533513581 2147 UH0. -271.437812681216 2148 UH1. 0.200717816607 2149 Una. -56.995762131832 2150 Unl. 3.861087258572 2151 Uxc0. -11.865397643539 2152 Uxc1. -11.865397643539 2153 Ucore. 209.547852993089 2154 Uhub. 0.000000000000 2155 Ucs. 0.000000000000 2156 Uzs. 0.000000000000 2157 Uzo. 0.000000000000 2158 Uef. 0.000000000000 2159 UvdW 0.000000000000 2160 Utot. -80.581178518276 2161 2162 Note: 2163 2164 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2165 2166 Uene: band energy 2167 Ukin: kinetic energy 2168 UH0: electric part of screened Coulomb energy 2169 UH1: difference electron-electron Coulomb energy 2170 Una: neutral atom potential energy 2171 Unl: non-local potential energy 2172 Uxc0: exchange-correlation energy for alpha spin 2173 Uxc1: exchange-correlation energy for beta spin 2174 Ucore: core-core Coulomb energy 2175 Uhub: LDA+U energy 2176 Ucs: constraint energy for spin orientation 2177 Uzs: Zeeman term for spin magnetic moment 2178 Uzo: Zeeman term for orbital magnetic moment 2179 Uef: electric energy by electric field 2180 UvdW: semi-empirical vdW energy 2181 2182 (see also PRB 72, 045121(2005) for the energy contributions) 2183 2184 2185 2186 Chemical potential (Hartree) -0.175781250000 2187 2188*********************************************************** 2189*********************************************************** 2190 SCF history at MD=29 2191*********************************************************** 2192*********************************************************** 2193 2194 SCF= 1 NormRD= 1.000000000000 Uele= -23.416989879784 2195 SCF= 2 NormRD= 0.001139280026 Uele= -23.415492247381 2196 SCF= 3 NormRD= 0.000975449213 Uele= -23.415946318005 2197 SCF= 4 NormRD= 0.001235362772 Uele= -23.416327376651 2198 SCF= 5 NormRD= 0.000224068848 Uele= -23.416524248432 2199 SCF= 6 NormRD= 0.000083441454 Uele= -23.416264515863 2200 SCF= 7 NormRD= 0.000026181037 Uele= -23.416283971858 2201 SCF= 8 NormRD= 0.000003138659 Uele= -23.416279992272 2202 SCF= 9 NormRD= 0.000001252955 Uele= -23.416289331894 2203 SCF= 10 NormRD= 0.000000576900 Uele= -23.416287253870 2204 SCF= 11 NormRD= 0.000000131354 Uele= -23.416286891971 2205 SCF= 12 NormRD= 0.000000047200 Uele= -23.416287143594 2206 SCF= 13 NormRD= 0.000000011157 Uele= -23.416287218083 2207 SCF= 14 NormRD= 0.000000002375 Uele= -23.416287185384 2208 SCF= 15 NormRD= 0.000000001659 Uele= -23.416287185134 2209 2210******************************************************* 2211 Total energy (Hartree) at MD =29 2212******************************************************* 2213 2214 Uele. -23.416287185134 2215 2216 Ukin. 57.976514222168 2217 UH0. -271.484565652734 2218 UH1. 0.200674685386 2219 Una. -56.999155783918 2220 Unl. 3.860711494503 2221 Uxc0. -11.865786938876 2222 Uxc1. -11.865786938876 2223 Ucore. 209.596210162672 2224 Uhub. 0.000000000000 2225 Ucs. 0.000000000000 2226 Uzs. 0.000000000000 2227 Uzo. 0.000000000000 2228 Uef. 0.000000000000 2229 UvdW 0.000000000000 2230 Utot. -80.581184749674 2231 2232 Note: 2233 2234 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2235 2236 Uene: band energy 2237 Ukin: kinetic energy 2238 UH0: electric part of screened Coulomb energy 2239 UH1: difference electron-electron Coulomb energy 2240 Una: neutral atom potential energy 2241 Unl: non-local potential energy 2242 Uxc0: exchange-correlation energy for alpha spin 2243 Uxc1: exchange-correlation energy for beta spin 2244 Ucore: core-core Coulomb energy 2245 Uhub: LDA+U energy 2246 Ucs: constraint energy for spin orientation 2247 Uzs: Zeeman term for spin magnetic moment 2248 Uzo: Zeeman term for orbital magnetic moment 2249 Uef: electric energy by electric field 2250 UvdW: semi-empirical vdW energy 2251 2252 (see also PRB 72, 045121(2005) for the energy contributions) 2253 2254 2255 2256 Chemical potential (Hartree) -0.175781250000 2257 2258*********************************************************** 2259*********************************************************** 2260 SCF history at MD=30 2261*********************************************************** 2262*********************************************************** 2263 2264 SCF= 1 NormRD= 1.000000000000 Uele= -23.414715273490 2265 SCF= 2 NormRD= 0.001109055377 Uele= -23.419244797575 2266 SCF= 3 NormRD= 0.001033569922 Uele= -23.417620844978 2267 SCF= 4 NormRD= 0.001314394123 Uele= -23.416988736517 2268 SCF= 5 NormRD= 0.000200641019 Uele= -23.416508741545 2269 SCF= 6 NormRD= 0.000100762143 Uele= -23.416955564771 2270 SCF= 7 NormRD= 0.000013699825 Uele= -23.416959988985 2271 SCF= 8 NormRD= 0.000007309091 Uele= -23.416936372667 2272 SCF= 9 NormRD= 0.000001406391 Uele= -23.416936124604 2273 SCF= 10 NormRD= 0.000000484087 Uele= -23.416940446505 2274 SCF= 11 NormRD= 0.000000184948 Uele= -23.416940551329 2275 SCF= 12 NormRD= 0.000000019517 Uele= -23.416940124273 2276 SCF= 13 NormRD= 0.000000013208 Uele= -23.416940129015 2277 SCF= 14 NormRD= 0.000000002430 Uele= -23.416940139243 2278 SCF= 15 NormRD= 0.000000001533 Uele= -23.416940140557 2279 SCF= 16 NormRD= 0.000000000185 Uele= -23.416940140230 2280 2281******************************************************* 2282 Total energy (Hartree) at MD =30 2283******************************************************* 2284 2285 Uele. -23.416940140230 2286 2287 Ukin. 57.979274552466 2288 UH0. -271.510946053469 2289 UH1. 0.200661640357 2290 Una. -57.002540724790 2291 Unl. 3.860393946972 2292 Uxc0. -11.866128742576 2293 Uxc1. -11.866128742576 2294 Ucore. 209.624225172117 2295 Uhub. 0.000000000000 2296 Ucs. 0.000000000000 2297 Uzs. 0.000000000000 2298 Uzo. 0.000000000000 2299 Uef. 0.000000000000 2300 UvdW 0.000000000000 2301 Utot. -80.581188951500 2302 2303 Note: 2304 2305 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2306 2307 Uene: band energy 2308 Ukin: kinetic energy 2309 UH0: electric part of screened Coulomb energy 2310 UH1: difference electron-electron Coulomb energy 2311 Una: neutral atom potential energy 2312 Unl: non-local potential energy 2313 Uxc0: exchange-correlation energy for alpha spin 2314 Uxc1: exchange-correlation energy for beta spin 2315 Ucore: core-core Coulomb energy 2316 Uhub: LDA+U energy 2317 Ucs: constraint energy for spin orientation 2318 Uzs: Zeeman term for spin magnetic moment 2319 Uzo: Zeeman term for orbital magnetic moment 2320 Uef: electric energy by electric field 2321 UvdW: semi-empirical vdW energy 2322 2323 (see also PRB 72, 045121(2005) for the energy contributions) 2324 2325 2326 2327 Chemical potential (Hartree) -0.175781250000 2328 2329*********************************************************** 2330*********************************************************** 2331 SCF history at MD=31 2332*********************************************************** 2333*********************************************************** 2334 2335 SCF= 1 NormRD= 1.000000000000 Uele= -23.415102861899 2336 SCF= 2 NormRD= 0.001337686600 Uele= -23.418278989416 2337 SCF= 3 NormRD= 0.001215189554 Uele= -23.417405733809 2338 SCF= 4 NormRD= 0.001514489606 Uele= -23.416674286144 2339 SCF= 5 NormRD= 0.000361716970 Uele= -23.416275006641 2340 SCF= 6 NormRD= 0.000078095608 Uele= -23.416699268460 2341 SCF= 7 NormRD= 0.000022957665 Uele= -23.416756512366 2342 SCF= 8 NormRD= 0.000005888577 Uele= -23.416749597645 2343 SCF= 9 NormRD= 0.000000921097 Uele= -23.416738912756 2344 SCF= 10 NormRD= 0.000000478810 Uele= -23.416742850726 2345 SCF= 11 NormRD= 0.000000193861 Uele= -23.416742350421 2346 SCF= 12 NormRD= 0.000000039294 Uele= -23.416742052708 2347 SCF= 13 NormRD= 0.000000014196 Uele= -23.416742015342 2348 SCF= 14 NormRD= 0.000000002953 Uele= -23.416742033826 2349 SCF= 15 NormRD= 0.000000001762 Uele= -23.416742035900 2350 SCF= 16 NormRD= 0.000000000261 Uele= -23.416742035373 2351 2352******************************************************* 2353 Total energy (Hartree) at MD =31 2354******************************************************* 2355 2356 Uele. -23.416742035373 2357 2358 Ukin. 57.978522347496 2359 UH0. -271.505070199016 2360 UH1. 0.200685348887 2361 Una. -57.001763459807 2362 Unl. 3.860600031869 2363 Uxc0. -11.866011836148 2364 Uxc1. -11.866011836148 2365 Ucore. 209.617857105429 2366 Uhub. 0.000000000000 2367 Ucs. 0.000000000000 2368 Uzs. 0.000000000000 2369 Uzo. 0.000000000000 2370 Uef. 0.000000000000 2371 UvdW 0.000000000000 2372 Utot. -80.581192497438 2373 2374 Note: 2375 2376 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2377 2378 Uene: band energy 2379 Ukin: kinetic energy 2380 UH0: electric part of screened Coulomb energy 2381 UH1: difference electron-electron Coulomb energy 2382 Una: neutral atom potential energy 2383 Unl: non-local potential energy 2384 Uxc0: exchange-correlation energy for alpha spin 2385 Uxc1: exchange-correlation energy for beta spin 2386 Ucore: core-core Coulomb energy 2387 Uhub: LDA+U energy 2388 Ucs: constraint energy for spin orientation 2389 Uzs: Zeeman term for spin magnetic moment 2390 Uzo: Zeeman term for orbital magnetic moment 2391 Uef: electric energy by electric field 2392 UvdW: semi-empirical vdW energy 2393 2394 (see also PRB 72, 045121(2005) for the energy contributions) 2395 2396 2397 2398 Chemical potential (Hartree) -0.175781250000 2399 2400*********************************************************** 2401*********************************************************** 2402 SCF history at MD=32 2403*********************************************************** 2404*********************************************************** 2405 2406 SCF= 1 NormRD= 1.000000000000 Uele= -23.415742658978 2407 SCF= 2 NormRD= 0.002373203123 Uele= -23.415368635544 2408 SCF= 3 NormRD= 0.002002647025 Uele= -23.416347184504 2409 SCF= 4 NormRD= 0.002469362730 Uele= -23.415478681425 2410 SCF= 5 NormRD= 0.000697533180 Uele= -23.415285641584 2411 SCF= 6 NormRD= 0.000103011972 Uele= -23.415807958957 2412 SCF= 7 NormRD= 0.000049185957 Uele= -23.415784354166 2413 SCF= 8 NormRD= 0.000005076800 Uele= -23.415797134172 2414 SCF= 9 NormRD= 0.000004238017 Uele= -23.415787912117 2415 SCF= 10 NormRD= 0.000000474696 Uele= -23.415790246793 2416 SCF= 11 NormRD= 0.000000254426 Uele= -23.415791585393 2417 SCF= 12 NormRD= 0.000000058538 Uele= -23.415791206943 2418 SCF= 13 NormRD= 0.000000016582 Uele= -23.415791047412 2419 SCF= 14 NormRD= 0.000000004943 Uele= -23.415791094555 2420 SCF= 15 NormRD= 0.000000003651 Uele= -23.415791098745 2421 SCF= 16 NormRD= 0.000000000500 Uele= -23.415791098409 2422 2423******************************************************* 2424 Total energy (Hartree) at MD =32 2425******************************************************* 2426 2427 Uele. -23.415791098409 2428 2429 Ukin. 57.974885965109 2430 UH0. -271.480018064874 2431 UH1. 0.200741009274 2432 Una. -56.997532734109 2433 Unl. 3.861285579771 2434 Uxc0. -11.865510558200 2435 Uxc1. -11.865510558200 2436 Ucore. 209.590460653298 2437 Uhub. 0.000000000000 2438 Ucs. 0.000000000000 2439 Uzs. 0.000000000000 2440 Uzo. 0.000000000000 2441 Uef. 0.000000000000 2442 UvdW 0.000000000000 2443 Utot. -80.581198707930 2444 2445 Note: 2446 2447 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2448 2449 Uene: band energy 2450 Ukin: kinetic energy 2451 UH0: electric part of screened Coulomb energy 2452 UH1: difference electron-electron Coulomb energy 2453 Una: neutral atom potential energy 2454 Unl: non-local potential energy 2455 Uxc0: exchange-correlation energy for alpha spin 2456 Uxc1: exchange-correlation energy for beta spin 2457 Ucore: core-core Coulomb energy 2458 Uhub: LDA+U energy 2459 Ucs: constraint energy for spin orientation 2460 Uzs: Zeeman term for spin magnetic moment 2461 Uzo: Zeeman term for orbital magnetic moment 2462 Uef: electric energy by electric field 2463 UvdW: semi-empirical vdW energy 2464 2465 (see also PRB 72, 045121(2005) for the energy contributions) 2466 2467 2468 2469 Chemical potential (Hartree) -0.175781250000 2470 2471*********************************************************** 2472*********************************************************** 2473 SCF history at MD=33 2474*********************************************************** 2475*********************************************************** 2476 2477 SCF= 1 NormRD= 1.000000000000 Uele= -23.420212971924 2478 SCF= 2 NormRD= 0.002302958508 Uele= -23.412303860792 2479 SCF= 3 NormRD= 0.002016512107 Uele= -23.416085755835 2480 SCF= 4 NormRD= 0.002548062697 Uele= -23.416143040197 2481 SCF= 5 NormRD= 0.000462700608 Uele= -23.416653500479 2482 SCF= 6 NormRD= 0.000247295434 Uele= -23.416806758649 2483 SCF= 7 NormRD= 0.000041403803 Uele= -23.416463912129 2484 SCF= 8 NormRD= 0.000019986430 Uele= -23.416555389985 2485 SCF= 9 NormRD= 0.000004225389 Uele= -23.416557606699 2486 SCF= 10 NormRD= 0.000001346310 Uele= -23.416554482238 2487 SCF= 11 NormRD= 0.000000348284 Uele= -23.416552537356 2488 SCF= 12 NormRD= 0.000000064949 Uele= -23.416553510087 2489 SCF= 13 NormRD= 0.000000038972 Uele= -23.416553568461 2490 SCF= 14 NormRD= 0.000000007845 Uele= -23.416553503042 2491 SCF= 15 NormRD= 0.000000007984 Uele= -23.416553500190 2492 SCF= 16 NormRD= 0.000000000644 Uele= -23.416553506819 2493 SCF= 17 NormRD= 0.000000001007 Uele= -23.416553506407 2494 2495******************************************************* 2496 Total energy (Hartree) at MD =33 2497******************************************************* 2498 2499 Uele. -23.416553506407 2500 2501 Ukin. 57.976783488494 2502 UH0. -271.506852955307 2503 UH1. 0.200698498705 2504 Una. -56.999582938195 2505 Unl. 3.860901010660 2506 Uxc0. -11.865766044386 2507 Uxc1. -11.865766044386 2508 Ucore. 209.618378422041 2509 Uhub. 0.000000000000 2510 Ucs. 0.000000000000 2511 Uzs. 0.000000000000 2512 Uzo. 0.000000000000 2513 Uef. 0.000000000000 2514 UvdW 0.000000000000 2515 Utot. -80.581206562376 2516 2517 Note: 2518 2519 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2520 2521 Uene: band energy 2522 Ukin: kinetic energy 2523 UH0: electric part of screened Coulomb energy 2524 UH1: difference electron-electron Coulomb energy 2525 Una: neutral atom potential energy 2526 Unl: non-local potential energy 2527 Uxc0: exchange-correlation energy for alpha spin 2528 Uxc1: exchange-correlation energy for beta spin 2529 Ucore: core-core Coulomb energy 2530 Uhub: LDA+U energy 2531 Ucs: constraint energy for spin orientation 2532 Uzs: Zeeman term for spin magnetic moment 2533 Uzo: Zeeman term for orbital magnetic moment 2534 Uef: electric energy by electric field 2535 UvdW: semi-empirical vdW energy 2536 2537 (see also PRB 72, 045121(2005) for the energy contributions) 2538 2539 2540 2541 Chemical potential (Hartree) -0.175781250000 2542 2543*********************************************************** 2544*********************************************************** 2545 SCF history at MD=34 2546*********************************************************** 2547*********************************************************** 2548 2549 SCF= 1 NormRD= 1.000000000000 Uele= -23.416656031186 2550 SCF= 2 NormRD= 0.001881154532 Uele= -23.417830539061 2551 SCF= 3 NormRD= 0.001336410229 Uele= -23.417536300177 2552 SCF= 4 NormRD= 0.001699260087 Uele= -23.417234555410 2553 SCF= 5 NormRD= 0.000262114025 Uele= -23.417103993014 2554 SCF= 6 NormRD= 0.000107077321 Uele= -23.417384649693 2555 SCF= 7 NormRD= 0.000049580050 Uele= -23.417288193749 2556 SCF= 8 NormRD= 0.000004164681 Uele= -23.417313400214 2557 SCF= 9 NormRD= 0.000003476332 Uele= -23.417305885879 2558 SCF= 10 NormRD= 0.000000613468 Uele= -23.417307070993 2559 SCF= 11 NormRD= 0.000000236214 Uele= -23.417309055325 2560 SCF= 12 NormRD= 0.000000075611 Uele= -23.417308515790 2561 SCF= 13 NormRD= 0.000000018020 Uele= -23.417308391767 2562 SCF= 14 NormRD= 0.000000005096 Uele= -23.417308437479 2563 SCF= 15 NormRD= 0.000000002937 Uele= -23.417308440127 2564 SCF= 16 NormRD= 0.000000001128 Uele= -23.417308441173 2565 SCF= 17 NormRD= 0.000000000317 Uele= -23.417308441651 2566 2567******************************************************* 2568 Total energy (Hartree) at MD =34 2569******************************************************* 2570 2571 Uele. -23.417308441651 2572 2573 Ukin. 57.977823729656 2574 UH0. -271.530255824647 2575 UH1. 0.200633400712 2576 Una. -57.000570135820 2577 Unl. 3.860624352079 2578 Uxc0. -11.865934527547 2579 Uxc1. -11.865934527547 2580 Ucore. 209.642395172598 2581 Uhub. 0.000000000000 2582 Ucs. 0.000000000000 2583 Uzs. 0.000000000000 2584 Uzo. 0.000000000000 2585 Uef. 0.000000000000 2586 UvdW 0.000000000000 2587 Utot. -80.581218360515 2588 2589 Note: 2590 2591 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2592 2593 Uene: band energy 2594 Ukin: kinetic energy 2595 UH0: electric part of screened Coulomb energy 2596 UH1: difference electron-electron Coulomb energy 2597 Una: neutral atom potential energy 2598 Unl: non-local potential energy 2599 Uxc0: exchange-correlation energy for alpha spin 2600 Uxc1: exchange-correlation energy for beta spin 2601 Ucore: core-core Coulomb energy 2602 Uhub: LDA+U energy 2603 Ucs: constraint energy for spin orientation 2604 Uzs: Zeeman term for spin magnetic moment 2605 Uzo: Zeeman term for orbital magnetic moment 2606 Uef: electric energy by electric field 2607 UvdW: semi-empirical vdW energy 2608 2609 (see also PRB 72, 045121(2005) for the energy contributions) 2610 2611 2612 2613 Chemical potential (Hartree) -0.175781250000 2614 2615*********************************************************** 2616*********************************************************** 2617 SCF history at MD=35 2618*********************************************************** 2619*********************************************************** 2620 2621 SCF= 1 NormRD= 1.000000000000 Uele= -23.417480634455 2622 SCF= 2 NormRD= 0.001743414799 Uele= -23.416854632301 2623 SCF= 3 NormRD= 0.001932216942 Uele= -23.416892587623 2624 SCF= 4 NormRD= 0.002504444134 Uele= -23.417235001533 2625 SCF= 5 NormRD= 0.000248396334 Uele= -23.417366495583 2626 SCF= 6 NormRD= 0.000092687731 Uele= -23.417104243850 2627 SCF= 7 NormRD= 0.000028977830 Uele= -23.417145568170 2628 SCF= 8 NormRD= 0.000002259771 Uele= -23.417141853408 2629 SCF= 9 NormRD= 0.000000672732 Uele= -23.417148562700 2630 SCF= 10 NormRD= 0.000000311190 Uele= -23.417146171337 2631 SCF= 11 NormRD= 0.000000138042 Uele= -23.417146220675 2632 SCF= 12 NormRD= 0.000000041063 Uele= -23.417146482130 2633 SCF= 13 NormRD= 0.000000017613 Uele= -23.417146524298 2634 SCF= 14 NormRD= 0.000000002589 Uele= -23.417146502613 2635 SCF= 15 NormRD= 0.000000001937 Uele= -23.417146501664 2636 2637******************************************************* 2638 Total energy (Hartree) at MD =35 2639******************************************************* 2640 2641 Uele. -23.417146501664 2642 2643 Ukin. 57.976591339100 2644 UH0. -271.520935089188 2645 UH1. 0.200626557229 2646 Una. -56.999103956157 2647 Unl. 3.860833692148 2648 Uxc0. -11.865790643670 2649 Uxc1. -11.865790643670 2650 Ucore. 209.632345820642 2651 Uhub. 0.000000000000 2652 Ucs. 0.000000000000 2653 Uzs. 0.000000000000 2654 Uzo. 0.000000000000 2655 Uef. 0.000000000000 2656 UvdW 0.000000000000 2657 Utot. -80.581222923565 2658 2659 Note: 2660 2661 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2662 2663 Uene: band energy 2664 Ukin: kinetic energy 2665 UH0: electric part of screened Coulomb energy 2666 UH1: difference electron-electron Coulomb energy 2667 Una: neutral atom potential energy 2668 Unl: non-local potential energy 2669 Uxc0: exchange-correlation energy for alpha spin 2670 Uxc1: exchange-correlation energy for beta spin 2671 Ucore: core-core Coulomb energy 2672 Uhub: LDA+U energy 2673 Ucs: constraint energy for spin orientation 2674 Uzs: Zeeman term for spin magnetic moment 2675 Uzo: Zeeman term for orbital magnetic moment 2676 Uef: electric energy by electric field 2677 UvdW: semi-empirical vdW energy 2678 2679 (see also PRB 72, 045121(2005) for the energy contributions) 2680 2681 2682 2683 Chemical potential (Hartree) -0.175781250000 2684 2685*********************************************************** 2686*********************************************************** 2687 SCF history at MD=36 2688*********************************************************** 2689*********************************************************** 2690 2691 SCF= 1 NormRD= 1.000000000000 Uele= -23.418786080473 2692 SCF= 2 NormRD= 0.002356160421 Uele= -23.415175426638 2693 SCF= 3 NormRD= 0.001836544301 Uele= -23.416421883220 2694 SCF= 4 NormRD= 0.002258556524 Uele= -23.417047023217 2695 SCF= 5 NormRD= 0.000487522255 Uele= -23.417439464512 2696 SCF= 6 NormRD= 0.000215608093 Uele= -23.416950603794 2697 SCF= 7 NormRD= 0.000077999803 Uele= -23.417065982218 2698 SCF= 8 NormRD= 0.000007967918 Uele= -23.417026545911 2699 SCF= 9 NormRD= 0.000001714053 Uele= -23.417049978023 2700 SCF= 10 NormRD= 0.000001169921 Uele= -23.417045584255 2701 SCF= 11 NormRD= 0.000000423492 Uele= -23.417045567701 2702 SCF= 12 NormRD= 0.000000084445 Uele= -23.417045957134 2703 SCF= 13 NormRD= 0.000000025214 Uele= -23.417046190727 2704 SCF= 14 NormRD= 0.000000005778 Uele= -23.417046125595 2705 SCF= 15 NormRD= 0.000000005158 Uele= -23.417046129103 2706 SCF= 16 NormRD= 0.000000002068 Uele= -23.417046133037 2707 SCF= 17 NormRD= 0.000000001046 Uele= -23.417046134142 2708 SCF= 18 NormRD= 0.000000000160 Uele= -23.417046133616 2709 2710******************************************************* 2711 Total energy (Hartree) at MD =36 2712******************************************************* 2713 2714 Uele. -23.417046133616 2715 2716 Ukin. 57.975881281791 2717 UH0. -271.516532441938 2718 UH1. 0.200600532026 2719 Una. -56.997795427974 2720 Unl. 3.860830310263 2721 Uxc0. -11.865738239560 2722 Uxc1. -11.865738239560 2723 Ucore. 209.627260016282 2724 Uhub. 0.000000000000 2725 Ucs. 0.000000000000 2726 Uzs. 0.000000000000 2727 Uzo. 0.000000000000 2728 Uef. 0.000000000000 2729 UvdW 0.000000000000 2730 Utot. -80.581232208671 2731 2732 Note: 2733 2734 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2735 2736 Uene: band energy 2737 Ukin: kinetic energy 2738 UH0: electric part of screened Coulomb energy 2739 UH1: difference electron-electron Coulomb energy 2740 Una: neutral atom potential energy 2741 Unl: non-local potential energy 2742 Uxc0: exchange-correlation energy for alpha spin 2743 Uxc1: exchange-correlation energy for beta spin 2744 Ucore: core-core Coulomb energy 2745 Uhub: LDA+U energy 2746 Ucs: constraint energy for spin orientation 2747 Uzs: Zeeman term for spin magnetic moment 2748 Uzo: Zeeman term for orbital magnetic moment 2749 Uef: electric energy by electric field 2750 UvdW: semi-empirical vdW energy 2751 2752 (see also PRB 72, 045121(2005) for the energy contributions) 2753 2754 2755 2756 Chemical potential (Hartree) -0.175781250000 2757 2758*********************************************************** 2759*********************************************************** 2760 SCF history at MD=37 2761*********************************************************** 2762*********************************************************** 2763 2764 SCF= 1 NormRD= 1.000000000000 Uele= -23.419102376598 2765 SCF= 2 NormRD= 0.003040360540 Uele= -23.418304111715 2766 SCF= 3 NormRD= 0.003448609177 Uele= -23.418670710433 2767 SCF= 4 NormRD= 0.004476690103 Uele= -23.418448907055 2768 SCF= 5 NormRD= 0.000339633269 Uele= -23.418426718622 2769 SCF= 6 NormRD= 0.000208309265 Uele= -23.418687093893 2770 SCF= 7 NormRD= 0.000047134715 Uele= -23.418547137433 2771 SCF= 8 NormRD= 0.000005496625 Uele= -23.418573434715 2772 SCF= 9 NormRD= 0.000004743100 Uele= -23.418565722441 2773 SCF= 10 NormRD= 0.000000939849 Uele= -23.418568932423 2774 SCF= 11 NormRD= 0.000000303292 Uele= -23.418568905802 2775 SCF= 12 NormRD= 0.000000091460 Uele= -23.418568852592 2776 SCF= 13 NormRD= 0.000000014780 Uele= -23.418568794669 2777 SCF= 14 NormRD= 0.000000013041 Uele= -23.418568819906 2778 SCF= 15 NormRD= 0.000000002463 Uele= -23.418568823077 2779 SCF= 16 NormRD= 0.000000000450 Uele= -23.418568816128 2780 SCF= 17 NormRD= 0.000000000135 Uele= -23.418568817582 2781 SCF= 18 NormRD= 0.000000000208 Uele= -23.418568817693 2782 2783******************************************************* 2784 Total energy (Hartree) at MD =37 2785******************************************************* 2786 2787 Uele. -23.418568817693 2788 2789 Ukin. 57.981302025596 2790 UH0. -271.538284186830 2791 UH1. 0.200600931440 2792 Una. -57.004801874595 2793 Unl. 3.860130074321 2794 Uxc0. -11.866416485096 2795 Uxc1. -11.866416485096 2796 Ucore. 209.652639833264 2797 Uhub. 0.000000000000 2798 Ucs. 0.000000000000 2799 Uzs. 0.000000000000 2800 Uzo. 0.000000000000 2801 Uef. 0.000000000000 2802 UvdW 0.000000000000 2803 Utot. -80.581246166995 2804 2805 Note: 2806 2807 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2808 2809 Uene: band energy 2810 Ukin: kinetic energy 2811 UH0: electric part of screened Coulomb energy 2812 UH1: difference electron-electron Coulomb energy 2813 Una: neutral atom potential energy 2814 Unl: non-local potential energy 2815 Uxc0: exchange-correlation energy for alpha spin 2816 Uxc1: exchange-correlation energy for beta spin 2817 Ucore: core-core Coulomb energy 2818 Uhub: LDA+U energy 2819 Ucs: constraint energy for spin orientation 2820 Uzs: Zeeman term for spin magnetic moment 2821 Uzo: Zeeman term for orbital magnetic moment 2822 Uef: electric energy by electric field 2823 UvdW: semi-empirical vdW energy 2824 2825 (see also PRB 72, 045121(2005) for the energy contributions) 2826 2827 2828 2829 Chemical potential (Hartree) -0.175781250000 2830 2831*********************************************************** 2832*********************************************************** 2833 SCF history at MD=38 2834*********************************************************** 2835*********************************************************** 2836 2837 SCF= 1 NormRD= 1.000000000000 Uele= -23.420476376637 2838 SCF= 2 NormRD= 0.000886844634 Uele= -23.418155702066 2839 SCF= 3 NormRD= 0.000409045425 Uele= -23.419167093678 2840 SCF= 4 NormRD= 0.000459343555 Uele= -23.419424560897 2841 SCF= 5 NormRD= 0.000185346633 Uele= -23.419607290959 2842 SCF= 6 NormRD= 0.000069325164 Uele= -23.419410510631 2843 SCF= 7 NormRD= 0.000028648847 Uele= -23.419438506514 2844 SCF= 8 NormRD= 0.000003959463 Uele= -23.419427175401 2845 SCF= 9 NormRD= 0.000002311783 Uele= -23.419440541703 2846 SCF= 10 NormRD= 0.000000687374 Uele= -23.419438518534 2847 SCF= 11 NormRD= 0.000000187573 Uele= -23.419437152413 2848 SCF= 12 NormRD= 0.000000048486 Uele= -23.419437449935 2849 SCF= 13 NormRD= 0.000000009606 Uele= -23.419437548266 2850 SCF= 14 NormRD= 0.000000002313 Uele= -23.419437530077 2851 SCF= 15 NormRD= 0.000000002559 Uele= -23.419437530481 2852 2853******************************************************* 2854 Total energy (Hartree) at MD =38 2855******************************************************* 2856 2857 Uele. -23.419437530481 2858 2859 Ukin. 57.984001946240 2860 UH0. -271.560773011987 2861 UH1. 0.200571195917 2862 Una. -57.007600954261 2863 Unl. 3.859588197609 2864 Uxc0. -11.866774410381 2865 Uxc1. -11.866774410381 2866 Ucore. 209.676509030882 2867 Uhub. 0.000000000000 2868 Ucs. 0.000000000000 2869 Uzs. 0.000000000000 2870 Uzo. 0.000000000000 2871 Uef. 0.000000000000 2872 UvdW 0.000000000000 2873 Utot. -80.581252416362 2874 2875 Note: 2876 2877 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2878 2879 Uene: band energy 2880 Ukin: kinetic energy 2881 UH0: electric part of screened Coulomb energy 2882 UH1: difference electron-electron Coulomb energy 2883 Una: neutral atom potential energy 2884 Unl: non-local potential energy 2885 Uxc0: exchange-correlation energy for alpha spin 2886 Uxc1: exchange-correlation energy for beta spin 2887 Ucore: core-core Coulomb energy 2888 Uhub: LDA+U energy 2889 Ucs: constraint energy for spin orientation 2890 Uzs: Zeeman term for spin magnetic moment 2891 Uzo: Zeeman term for orbital magnetic moment 2892 Uef: electric energy by electric field 2893 UvdW: semi-empirical vdW energy 2894 2895 (see also PRB 72, 045121(2005) for the energy contributions) 2896 2897 2898 2899 Chemical potential (Hartree) -0.175781250000 2900 2901*********************************************************** 2902*********************************************************** 2903 SCF history at MD=39 2904*********************************************************** 2905*********************************************************** 2906 2907 SCF= 1 NormRD= 1.000000000000 Uele= -23.420983988319 2908 SCF= 2 NormRD= 0.000928742215 Uele= -23.419572380484 2909 SCF= 3 NormRD= 0.000894523658 Uele= -23.420244208523 2910 SCF= 4 NormRD= 0.001156064870 Uele= -23.420392876981 2911 SCF= 5 NormRD= 0.000103314604 Uele= -23.420503016945 2912 SCF= 6 NormRD= 0.000057306081 Uele= -23.420358910362 2913 SCF= 7 NormRD= 0.000015064994 Uele= -23.420381602941 2914 SCF= 8 NormRD= 0.000002598366 Uele= -23.420380961285 2915 SCF= 9 NormRD= 0.000002283380 Uele= -23.420391671771 2916 SCF= 10 NormRD= 0.000000521807 Uele= -23.420389018854 2917 SCF= 11 NormRD= 0.000000130821 Uele= -23.420387878287 2918 SCF= 12 NormRD= 0.000000039127 Uele= -23.420388181684 2919 SCF= 13 NormRD= 0.000000007242 Uele= -23.420388233466 2920 SCF= 14 NormRD= 0.000000003294 Uele= -23.420388226254 2921 SCF= 15 NormRD= 0.000000001436 Uele= -23.420388226571 2922 2923******************************************************* 2924 Total energy (Hartree) at MD =39 2925******************************************************* 2926 2927 Uele. -23.420388226571 2928 2929 Ukin. 57.986849512572 2930 UH0. -271.590520296067 2931 UH1. 0.200552155262 2932 Una. -57.010634974377 2933 Unl. 3.859063235647 2934 Uxc0. -11.867133170229 2935 Uxc1. -11.867133170229 2936 Ucore. 209.707702662292 2937 Uhub. 0.000000000000 2938 Ucs. 0.000000000000 2939 Uzs. 0.000000000000 2940 Uzo. 0.000000000000 2941 Uef. 0.000000000000 2942 UvdW 0.000000000000 2943 Utot. -80.581254045129 2944 2945 Note: 2946 2947 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 2948 2949 Uene: band energy 2950 Ukin: kinetic energy 2951 UH0: electric part of screened Coulomb energy 2952 UH1: difference electron-electron Coulomb energy 2953 Una: neutral atom potential energy 2954 Unl: non-local potential energy 2955 Uxc0: exchange-correlation energy for alpha spin 2956 Uxc1: exchange-correlation energy for beta spin 2957 Ucore: core-core Coulomb energy 2958 Uhub: LDA+U energy 2959 Ucs: constraint energy for spin orientation 2960 Uzs: Zeeman term for spin magnetic moment 2961 Uzo: Zeeman term for orbital magnetic moment 2962 Uef: electric energy by electric field 2963 UvdW: semi-empirical vdW energy 2964 2965 (see also PRB 72, 045121(2005) for the energy contributions) 2966 2967 2968 2969 Chemical potential (Hartree) -0.175781250000 2970 2971*********************************************************** 2972*********************************************************** 2973 SCF history at MD=40 2974*********************************************************** 2975*********************************************************** 2976 2977 SCF= 1 NormRD= 1.000000000000 Uele= -23.420937691394 2978 SCF= 2 NormRD= 0.000812419750 Uele= -23.419483986626 2979 SCF= 3 NormRD= 0.000395927179 Uele= -23.419726491623 2980 SCF= 4 NormRD= 0.000333049929 Uele= -23.420186587584 2981 SCF= 5 NormRD= 0.000310015931 Uele= -23.420281163907 2982 SCF= 6 NormRD= 0.000074544615 Uele= -23.420079161251 2983 SCF= 7 NormRD= 0.000025571043 Uele= -23.420089565085 2984 SCF= 8 NormRD= 0.000002732883 Uele= -23.420094963914 2985 SCF= 9 NormRD= 0.000000884135 Uele= -23.420105236195 2986 SCF= 10 NormRD= 0.000000294313 Uele= -23.420102103248 2987 SCF= 11 NormRD= 0.000000112449 Uele= -23.420101953453 2988 SCF= 12 NormRD= 0.000000027023 Uele= -23.420102150617 2989 SCF= 13 NormRD= 0.000000011318 Uele= -23.420102162454 2990 SCF= 14 NormRD= 0.000000001641 Uele= -23.420102149286 2991 SCF= 15 NormRD= 0.000000001763 Uele= -23.420102149844 2992 2993******************************************************* 2994 Total energy (Hartree) at MD =40 2995******************************************************* 2996 2997 Uele. -23.420102149844 2998 2999 Ukin. 57.986639507066 3000 UH0. -271.586857357355 3001 UH1. 0.200565864235 3002 Una. -57.010593931822 3003 Unl. 3.859170005519 3004 Uxc0. -11.867097536555 3005 Uxc1. -11.867097536555 3006 Ucore. 209.704013728928 3007 Uhub. 0.000000000000 3008 Ucs. 0.000000000000 3009 Uzs. 0.000000000000 3010 Uzo. 0.000000000000 3011 Uef. 0.000000000000 3012 UvdW 0.000000000000 3013 Utot. -80.581257256540 3014 3015 Note: 3016 3017 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3018 3019 Uene: band energy 3020 Ukin: kinetic energy 3021 UH0: electric part of screened Coulomb energy 3022 UH1: difference electron-electron Coulomb energy 3023 Una: neutral atom potential energy 3024 Unl: non-local potential energy 3025 Uxc0: exchange-correlation energy for alpha spin 3026 Uxc1: exchange-correlation energy for beta spin 3027 Ucore: core-core Coulomb energy 3028 Uhub: LDA+U energy 3029 Ucs: constraint energy for spin orientation 3030 Uzs: Zeeman term for spin magnetic moment 3031 Uzo: Zeeman term for orbital magnetic moment 3032 Uef: electric energy by electric field 3033 UvdW: semi-empirical vdW energy 3034 3035 (see also PRB 72, 045121(2005) for the energy contributions) 3036 3037 3038 3039 Chemical potential (Hartree) -0.175781250000 3040 3041*********************************************************** 3042*********************************************************** 3043 SCF history at MD=41 3044*********************************************************** 3045*********************************************************** 3046 3047 SCF= 1 NormRD= 1.000000000000 Uele= -23.419649293960 3048 SCF= 2 NormRD= 0.000378139816 Uele= -23.420266976756 3049 SCF= 3 NormRD= 0.000217822721 Uele= -23.420083403926 3050 SCF= 4 NormRD= 0.000244416571 Uele= -23.419940789770 3051 SCF= 5 NormRD= 0.000106020703 Uele= -23.419876488508 3052 SCF= 6 NormRD= 0.000032648151 Uele= -23.419974004121 3053 SCF= 7 NormRD= 0.000013788776 Uele= -23.419956016799 3054 SCF= 8 NormRD= 0.000001083244 Uele= -23.419961814610 3055 SCF= 9 NormRD= 0.000000429978 Uele= -23.419958312411 3056 SCF= 10 NormRD= 0.000000162513 Uele= -23.419958668514 3057 SCF= 11 NormRD= 0.000000053221 Uele= -23.419959059875 3058 SCF= 12 NormRD= 0.000000009382 Uele= -23.419958922573 3059 SCF= 13 NormRD= 0.000000003711 Uele= -23.419958917717 3060 SCF= 14 NormRD= 0.000000000920 Uele= -23.419958922979 3061 SCF= 15 NormRD= 0.000000001043 Uele= -23.419958923177 3062 3063******************************************************* 3064 Total energy (Hartree) at MD =41 3065******************************************************* 3066 3067 Uele. -23.419958923177 3068 3069 Ukin. 57.987014724545 3070 UH0. -271.591101613228 3071 UH1. 0.200574049304 3072 Una. -57.011073467394 3073 Unl. 3.859144338790 3074 Uxc0. -11.867139569093 3075 Uxc1. -11.867139569093 3076 Ucore. 209.708462505367 3077 Uhub. 0.000000000000 3078 Ucs. 0.000000000000 3079 Uzs. 0.000000000000 3080 Uzo. 0.000000000000 3081 Uef. 0.000000000000 3082 UvdW 0.000000000000 3083 Utot. -80.581258600803 3084 3085 Note: 3086 3087 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3088 3089 Uene: band energy 3090 Ukin: kinetic energy 3091 UH0: electric part of screened Coulomb energy 3092 UH1: difference electron-electron Coulomb energy 3093 Una: neutral atom potential energy 3094 Unl: non-local potential energy 3095 Uxc0: exchange-correlation energy for alpha spin 3096 Uxc1: exchange-correlation energy for beta spin 3097 Ucore: core-core Coulomb energy 3098 Uhub: LDA+U energy 3099 Ucs: constraint energy for spin orientation 3100 Uzs: Zeeman term for spin magnetic moment 3101 Uzo: Zeeman term for orbital magnetic moment 3102 Uef: electric energy by electric field 3103 UvdW: semi-empirical vdW energy 3104 3105 (see also PRB 72, 045121(2005) for the energy contributions) 3106 3107 3108 3109 Chemical potential (Hartree) -0.175781250000 3110 3111*********************************************************** 3112*********************************************************** 3113 SCF history at MD=42 3114*********************************************************** 3115*********************************************************** 3116 3117 SCF= 1 NormRD= 1.000000000000 Uele= -23.418626352371 3118 SCF= 2 NormRD= 0.000588151832 Uele= -23.420270500122 3119 SCF= 3 NormRD= 0.000223428259 Uele= -23.419522235409 3120 SCF= 4 NormRD= 0.000207144000 Uele= -23.419431079597 3121 SCF= 5 NormRD= 0.000168265939 Uele= -23.419332619289 3122 SCF= 6 NormRD= 0.000050103451 Uele= -23.419389171044 3123 SCF= 7 NormRD= 0.000011002041 Uele= -23.419412339584 3124 SCF= 8 NormRD= 0.000002422418 Uele= -23.419399824968 3125 SCF= 9 NormRD= 0.000001044856 Uele= -23.419395706246 3126 SCF= 10 NormRD= 0.000000452579 Uele= -23.419396168615 3127 SCF= 11 NormRD= 0.000000125034 Uele= -23.419397079253 3128 SCF= 12 NormRD= 0.000000038634 Uele= -23.419396810460 3129 SCF= 13 NormRD= 0.000000006283 Uele= -23.419396756594 3130 SCF= 14 NormRD= 0.000000000907 Uele= -23.419396768896 3131 SCF= 15 NormRD= 0.000000000270 Uele= -23.419396768109 3132 3133******************************************************* 3134 Total energy (Hartree) at MD =42 3135******************************************************* 3136 3137 Uele. -23.419396768109 3138 3139 Ukin. 57.988089339763 3140 UH0. -271.604433523322 3141 UH1. 0.200599233513 3142 Una. -57.012069809176 3143 Unl. 3.858966125526 3144 Uxc0. -11.867274390001 3145 Uxc1. -11.867274390001 3146 Ucore. 209.722135007780 3147 Uhub. 0.000000000000 3148 Ucs. 0.000000000000 3149 Uzs. 0.000000000000 3150 Uzo. 0.000000000000 3151 Uef. 0.000000000000 3152 UvdW 0.000000000000 3153 Utot. -80.581262405918 3154 3155 Note: 3156 3157 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3158 3159 Uene: band energy 3160 Ukin: kinetic energy 3161 UH0: electric part of screened Coulomb energy 3162 UH1: difference electron-electron Coulomb energy 3163 Una: neutral atom potential energy 3164 Unl: non-local potential energy 3165 Uxc0: exchange-correlation energy for alpha spin 3166 Uxc1: exchange-correlation energy for beta spin 3167 Ucore: core-core Coulomb energy 3168 Uhub: LDA+U energy 3169 Ucs: constraint energy for spin orientation 3170 Uzs: Zeeman term for spin magnetic moment 3171 Uzo: Zeeman term for orbital magnetic moment 3172 Uef: electric energy by electric field 3173 UvdW: semi-empirical vdW energy 3174 3175 (see also PRB 72, 045121(2005) for the energy contributions) 3176 3177 3178 3179 Chemical potential (Hartree) -0.175781250000 3180 3181*********************************************************** 3182*********************************************************** 3183 SCF history at MD=43 3184*********************************************************** 3185*********************************************************** 3186 3187 SCF= 1 NormRD= 1.000000000000 Uele= -23.419560273824 3188 SCF= 2 NormRD= 0.000173000821 Uele= -23.419275549456 3189 SCF= 3 NormRD= 0.000070852314 Uele= -23.419400486354 3190 SCF= 4 NormRD= 0.000083334487 Uele= -23.419420085380 3191 SCF= 5 NormRD= 0.000029020189 Uele= -23.419439537477 3192 SCF= 6 NormRD= 0.000012786828 Uele= -23.419427527365 3193 SCF= 7 NormRD= 0.000003458400 Uele= -23.419423981706 3194 SCF= 8 NormRD= 0.000000886277 Uele= -23.419424279532 3195 SCF= 9 NormRD= 0.000000365931 Uele= -23.419426003444 3196 SCF= 10 NormRD= 0.000000100024 Uele= -23.419425436433 3197 SCF= 11 NormRD= 0.000000027886 Uele= -23.419425342954 3198 SCF= 12 NormRD= 0.000000007235 Uele= -23.419425362490 3199 SCF= 13 NormRD= 0.000000001519 Uele= -23.419425383975 3200 SCF= 14 NormRD= 0.000000000893 Uele= -23.419425379493 3201 SCF= 15 NormRD= 0.000000000766 Uele= -23.419425379110 3202 3203******************************************************* 3204 Total energy (Hartree) at MD =43 3205******************************************************* 3206 3207 Uele. -23.419425379110 3208 3209 Ukin. 57.988357323319 3210 UH0. -271.604530892621 3211 UH1. 0.200594651266 3212 Una. -57.012468482656 3213 Unl. 3.858953677061 3214 Uxc0. -11.867310798321 3215 Uxc1. -11.867310798321 3216 Ucore. 209.722452622129 3217 Uhub. 0.000000000000 3218 Ucs. 0.000000000000 3219 Uzs. 0.000000000000 3220 Uzo. 0.000000000000 3221 Uef. 0.000000000000 3222 UvdW 0.000000000000 3223 Utot. -80.581262698145 3224 3225 Note: 3226 3227 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 3228 3229 Uene: band energy 3230 Ukin: kinetic energy 3231 UH0: electric part of screened Coulomb energy 3232 UH1: difference electron-electron Coulomb energy 3233 Una: neutral atom potential energy 3234 Unl: non-local potential energy 3235 Uxc0: exchange-correlation energy for alpha spin 3236 Uxc1: exchange-correlation energy for beta spin 3237 Ucore: core-core Coulomb energy 3238 Uhub: LDA+U energy 3239 Ucs: constraint energy for spin orientation 3240 Uzs: Zeeman term for spin magnetic moment 3241 Uzo: Zeeman term for orbital magnetic moment 3242 Uef: electric energy by electric field 3243 UvdW: semi-empirical vdW energy 3244 3245 (see also PRB 72, 045121(2005) for the energy contributions) 3246 3247 3248 3249 Chemical potential (Hartree) -0.175781250000 3250 3251*********************************************************** 3252*********************************************************** 3253 Eigenvalues (Hartree) for SCF KS-eq. 3254*********************************************************** 3255*********************************************************** 3256 3257 Chemical Potential (Hartree) = -0.17578125000000 3258 Number of States = 46.00000000000000 3259 HOMO = 23 3260 Eigenvalues 3261 Up-spin Down-spin 3262 1 -1.13602361011328 -1.13602361011328 3263 2 -0.97465506644801 -0.97465506644801 3264 3 -0.81968714943620 -0.81968714943620 3265 4 -0.74143416090089 -0.74143416090089 3266 5 -0.70903817016782 -0.70903817016782 3267 6 -0.64336123876899 -0.64336123876899 3268 7 -0.57878967994836 -0.57878967994836 3269 8 -0.54537194679513 -0.54537194679513 3270 9 -0.51181920610615 -0.51181920610615 3271 10 -0.48700111761015 -0.48700111761015 3272 11 -0.46432292798094 -0.46432292798094 3273 12 -0.46362277270665 -0.46362277270665 3274 13 -0.42968660588758 -0.42968660588758 3275 14 -0.42206965082217 -0.42206965082217 3276 15 -0.40645425860669 -0.40645425860669 3277 16 -0.36108157784559 -0.36108157784559 3278 17 -0.35109385563060 -0.35109385563060 3279 18 -0.33393348845889 -0.33393348845889 3280 19 -0.28562559913542 -0.28562559913542 3281 20 -0.26851621356103 -0.26851621356103 3282 21 -0.26556626587448 -0.26556626587448 3283 22 -0.26153687506250 -0.26153687506250 3284 23 -0.24902125069912 -0.24902125069912 3285 24 -0.13186778194404 -0.13186778194404 3286 25 -0.07235911709535 -0.07235911709535 3287 26 -0.04881915001753 -0.04881915001753 3288 27 0.02488269309761 0.02488269309761 3289 28 0.07109323559065 0.07109323559065 3290 29 0.07459253477220 0.07459253477220 3291 30 0.07681893613319 0.07681893613319 3292 31 0.10935012346312 0.10935012346312 3293 32 0.11054096072356 0.11054096072356 3294 33 0.12530776726744 0.12530776726744 3295 34 0.16882131036956 0.16882131036956 3296 35 0.18163821823701 0.18163821823701 3297 36 0.19533150046368 0.19533150046368 3298 37 0.20378412665243 0.20378412665243 3299 38 0.20464792037775 0.20464792037775 3300 39 0.21475200972584 0.21475200972584 3301 40 0.23169641713731 0.23169641713731 3302 41 0.24380469729050 0.24380469729050 3303 42 0.24740257098054 0.24740257098054 3304 43 0.27846028080530 0.27846028080530 3305 44 0.30046544573038 0.30046544573038 3306 45 0.30151946844719 0.30151946844719 3307 46 0.31082167694298 0.31082167694298 3308 47 0.31676638776220 0.31676638776220 3309 48 0.32922453321636 0.32922453321636 3310 49 0.34738512731263 0.34738512731263 3311 50 0.36377209373393 0.36377209373393 3312 51 0.36999344049834 0.36999344049834 3313 52 0.38528058975506 0.38528058975506 3314 53 0.39789475206526 0.39789475206526 3315 54 0.40174269310411 0.40174269310411 3316 55 0.40900822500660 0.40900822500660 3317 56 0.41468822364763 0.41468822364763 3318 57 0.42186221473589 0.42186221473589 3319 58 0.47370421086753 0.47370421086753 3320 59 0.47426192751387 0.47426192751387 3321 60 0.50018712602543 0.50018712602543 3322 61 0.52139289888809 0.52139289888809 3323 62 0.53840244832378 0.53840244832378 3324 63 0.58651769888028 0.58651769888028 3325 64 0.60534663875206 0.60534663875206 3326 65 0.62422942791160 0.62422942791160 3327 66 0.65822364378035 0.65822364378035 3328 67 0.66279365516559 0.66279365516559 3329 68 0.67568311982769 0.67568311982769 3330 69 0.69618340297365 0.69618340297365 3331 70 0.71287561032827 0.71287561032827 3332 71 0.71637816876229 0.71637816876229 3333 72 0.74160895818966 0.74160895818966 3334 73 0.75449926794509 0.75449926794509 3335 74 0.78460935252260 0.78460935252260 3336 75 0.79068730843627 0.79068730843627 3337 76 0.81324875793782 0.81324875793782 3338 77 0.86540181948401 0.86540181948401 3339 78 0.87633143435419 0.87633143435419 3340 79 0.90731592459073 0.90731592459073 3341 80 0.98049385059135 0.98049385059135 3342 81 0.99851128333680 0.99851128333680 3343 82 1.00228513459505 1.00228513459505 3344 83 1.03266347562008 1.03266347562008 3345 84 1.06662590705489 1.06662590705489 3346 85 1.06858350649460 1.06858350649460 3347 86 1.11042822414833 1.11042822414833 3348 87 1.11453987629467 1.11453987629467 3349 88 1.14254881962769 1.14254881962769 3350 89 1.18237782390041 1.18237782390041 3351 90 1.26639708845094 1.26639708845094 3352 91 1.31058577717932 1.31058577717932 3353 92 1.33433166340099 1.33433166340099 3354 93 1.35939907635879 1.35939907635879 3355 94 1.37792955937818 1.37792955937818 3356 95 1.43638651905188 1.43638651905188 3357 96 1.47232624079289 1.47232624079289 3358 97 1.48374810711406 1.48374810711406 3359 98 1.51236486039491 1.51236486039491 3360 99 1.52084083865577 1.52084083865577 3361 100 1.52919354172056 1.52919354172056 3362 101 1.54729401748457 1.54729401748457 3363 102 1.55649591828788 1.55649591828788 3364 103 1.57052754500432 1.57052754500432 3365 104 1.62281753633120 1.62281753633120 3366 105 1.65510148900329 1.65510148900329 3367 106 1.65574293538094 1.65574293538094 3368 107 1.66329239234621 1.66329239234621 3369 108 1.71340238134421 1.71340238134421 3370 109 1.71710152245595 1.71710152245595 3371 110 1.75058129838034 1.75058129838034 3372 111 1.80135438086838 1.80135438086838 3373 112 1.80769435327715 1.80769435327715 3374 113 1.84691168286005 1.84691168286005 3375 114 1.86317989158547 1.86317989158547 3376 115 1.88574071783122 1.88574071783122 3377 116 1.96270387981831 1.96270387981831 3378 117 1.96939248020655 1.96939248020655 3379 118 1.99858532886792 1.99858532886792 3380 119 2.00663865315303 2.00663865315303 3381 120 2.01793604154621 2.01793604154621 3382 121 2.03120840208376 2.03120840208376 3383 122 2.06456359802490 2.06456359802490 3384 123 2.17571294728455 2.17571294728455 3385 124 2.21707432875309 2.21707432875309 3386 125 2.25767852672575 2.25767852672575 3387 126 2.27423278058216 2.27423278058216 3388 127 2.30923723575768 2.30923723575768 3389 128 2.32748961264780 2.32748961264780 3390 129 2.36112589418640 2.36112589418640 3391 130 2.43159263689950 2.43159263689950 3392 131 2.61220705776930 2.61220705776930 3393 132 2.69441796700420 2.69441796700420 3394 133 2.71150523656466 2.71150523656466 3395 134 2.75108765510403 2.75108765510403 3396 135 2.76290100825288 2.76290100825288 3397 136 2.93559309153932 2.93559309153932 3398 137 3.26151023099802 3.26151023099802 3399 138 3.96078562185857 3.96078562185857 3400 139 4.03451169843502 4.03451169843502 3401 140 4.03800805341405 4.03800805341405 3402 141 4.69305397064582 4.69305397064582 3403 142 4.80448647532325 4.80448647532325 3404 3405*********************************************************** 3406*********************************************************** 3407 History of geometry optimization 3408*********************************************************** 3409*********************************************************** 3410 3411 MD_iter SD_scaling |Maximum force| Maximum step Utot 3412 (Hartree/Bohr) (Ang) (Hartree) 3413 3414 1 1.25981732 0.11917391 0.07944927 -80.52580416 3415 2 1.25981732 0.07035097 0.04690064 -80.56235123 3416 3 1.25981732 0.02262151 0.01508101 -80.57216185 3417 4 1.25981732 0.02019562 0.01346374 -80.57424436 3418 5 3.14954331 0.01489795 0.02482992 -80.57544485 3419 6 3.14954331 0.01059584 0.01765973 -80.57740900 3420 7 3.14954331 0.00950921 0.01584869 -80.57864674 3421 8 3.14954331 0.00763598 0.01272664 -80.57953392 3422 9 7.87385828 0.00755037 0.03145990 -80.58011015 3423 10 1.57477166 0.03396263 0.02830219 -80.57835876 3424 11 1.57477166 0.03062847 0.02552373 -80.57894666 3425 12 1.57477166 0.02628200 0.02190167 -80.57965990 3426 13 3.93692914 0.02414560 0.05030333 -80.57988717 3427 14 3.93692914 0.10060405 0.10583545 -80.56502207 3428 15 3.93692914 0.12092408 0.10583545 -80.54403147 3429 16 3.93692914 0.10217017 0.10583545 -80.56255749 3430 17 3.93692914 0.12152656 0.10583545 -80.54325337 3431 18 3.93692914 0.09929246 0.10583545 -80.56311059 3432 19 0.78738583 0.12159626 0.05066511 -80.54302365 3433 20 0.78738583 0.03318693 0.01756177 -80.57857645 3434 21 0.78738583 0.00600740 0.00267123 -80.58084050 3435 22 0.78738583 0.00390366 0.00847534 -80.58095716 3436 23 0.78738583 0.00181270 0.00300588 -80.58112175 3437 24 0.78738583 0.00149390 0.00245385 -80.58114152 3438 25 0.78738583 0.00095963 0.00226662 -80.58115753 3439 26 0.78738583 0.00062248 0.00069066 -80.58116740 3440 27 0.78738583 0.00065484 0.00240389 -80.58117142 3441 28 0.78738583 0.00085288 0.00321668 -80.58117852 3442 29 0.78738583 0.00082961 0.00252819 -80.58118475 3443 30 0.78738583 0.00053093 0.00162608 -80.58118895 3444 31 0.78738583 0.00050032 0.00337849 -80.58119250 3445 32 0.78738583 0.00070933 0.00274724 -80.58119871 3446 33 0.78738583 0.00054524 0.00629683 -80.58120656 3447 34 0.78738583 0.00061023 0.00366922 -80.58121836 3448 35 0.78738583 0.00077164 0.00649316 -80.58122292 3449 36 0.78738583 0.00094762 0.00398685 -80.58123221 3450 37 0.78738583 0.00040640 0.00485100 -80.58124617 3451 38 0.78738583 0.00032913 0.00559346 -80.58125242 3452 39 0.78738583 0.00041063 0.00285282 -80.58125405 3453 40 0.78738583 0.00033099 0.00086551 -80.58125726 3454 41 0.78738583 0.00025571 0.00348942 -80.58125860 3455 42 0.78738583 0.00014668 0.00111751 -80.58126241 3456 43 0.78738583 0.00006828 0.00000000 -80.58126270 3457 3458*********************************************************** 3459*********************************************************** 3460 Mulliken populations 3461*********************************************************** 3462*********************************************************** 3463 3464 Total spin moment (muB) 0.000000000 3465 3466 Up spin Down spin Sum Diff 3467 1 C 1.992774330 1.992774330 3.985548660 0.000000000 3468 2 H 0.497252883 0.497252883 0.994505765 0.000000000 3469 3 C 1.986141888 1.986141888 3.972283776 0.000000000 3470 4 C 1.891169948 1.891169948 3.782339895 0.000000000 3471 5 C 1.986141014 1.986141014 3.972282028 0.000000000 3472 6 C 1.992773457 1.992773457 3.985546915 0.000000000 3473 7 C 1.989940379 1.989940379 3.979880757 0.000000000 3474 8 H 0.487642989 0.487642989 0.975285978 0.000000000 3475 9 H 0.487644259 0.487644259 0.975288518 0.000000000 3476 10 H 0.497252882 0.497252882 0.994505764 0.000000000 3477 11 H 0.496758302 0.496758302 0.993516605 0.000000000 3478 12 N 2.519428252 2.519428252 5.038856505 0.000000000 3479 13 O 3.087539732 3.087539732 6.175079464 0.000000000 3480 14 O 3.087539685 3.087539685 6.175079369 0.000000000 3481 3482 Sum of MulP: up = 23.00000 down = 23.00000 3483 total= 46.00000 ideal(neutral)= 46.00000 3484 3485 3486 Decomposed Mulliken populations 3487 3488 1 C Up spin Down spin Sum Diff 3489 multiple 3490 s 0 0.542324069 0.542324069 1.084648137 0.000000000 3491 sum over m 0.542324069 0.542324069 1.084648137 0.000000000 3492 s 1 0.010835397 0.010835397 0.021670794 0.000000000 3493 sum over m 0.010835397 0.010835397 0.021670794 0.000000000 3494 sum over m+mul 0.553159466 0.553159466 1.106318931 0.000000000 3495 px 0 0.420141469 0.420141469 0.840282938 0.000000000 3496 py 0 0.457062318 0.457062318 0.914124636 0.000000000 3497 pz 0 0.476603192 0.476603192 0.953206383 0.000000000 3498 sum over m 1.353806979 1.353806979 2.707613957 0.000000000 3499 px 1 0.029931467 0.029931467 0.059862934 0.000000000 3500 py 1 0.019840829 0.019840829 0.039681658 0.000000000 3501 pz 1 -0.009754576 -0.009754576 -0.019509153 0.000000000 3502 sum over m 0.040017720 0.040017720 0.080035439 0.000000000 3503 sum over m+mul 1.393824698 1.393824698 2.787649397 0.000000000 3504 d3z^2-r^2 0 0.002532598 0.002532598 0.005065197 0.000000000 3505 dx^2-y^2 0 0.013914610 0.013914610 0.027829219 0.000000000 3506 dxy 0 0.018021966 0.018021966 0.036043932 0.000000000 3507 dxz 0 0.007192015 0.007192015 0.014384030 0.000000000 3508 dyz 0 0.004128977 0.004128977 0.008257954 0.000000000 3509 sum over m 0.045790166 0.045790166 0.091580332 0.000000000 3510 sum over m+mul 0.045790166 0.045790166 0.091580332 0.000000000 3511 3512 2 H Up spin Down spin Sum Diff 3513 multiple 3514 s 0 0.443466660 0.443466660 0.886933319 0.000000000 3515 sum over m 0.443466660 0.443466660 0.886933319 0.000000000 3516 s 1 0.011549038 0.011549038 0.023098077 0.000000000 3517 sum over m 0.011549038 0.011549038 0.023098077 0.000000000 3518 sum over m+mul 0.455015698 0.455015698 0.910031396 0.000000000 3519 px 0 0.013934352 0.013934352 0.027868705 0.000000000 3520 py 0 0.012179007 0.012179007 0.024358014 0.000000000 3521 pz 0 0.016123825 0.016123825 0.032247650 0.000000000 3522 sum over m 0.042237185 0.042237185 0.084474369 0.000000000 3523 sum over m+mul 0.042237185 0.042237185 0.084474369 0.000000000 3524 3525 3 C Up spin Down spin Sum Diff 3526 multiple 3527 s 0 0.543160854 0.543160854 1.086321709 0.000000000 3528 sum over m 0.543160854 0.543160854 1.086321709 0.000000000 3529 s 1 0.009815379 0.009815379 0.019630759 0.000000000 3530 sum over m 0.009815379 0.009815379 0.019630759 0.000000000 3531 sum over m+mul 0.552976234 0.552976234 1.105952468 0.000000000 3532 px 0 0.430132463 0.430132463 0.860264925 0.000000000 3533 py 0 0.451183293 0.451183293 0.902366586 0.000000000 3534 pz 0 0.461634573 0.461634573 0.923269145 0.000000000 3535 sum over m 1.342950328 1.342950328 2.685900657 0.000000000 3536 px 1 0.032630337 0.032630337 0.065260675 0.000000000 3537 py 1 0.021231748 0.021231748 0.042463496 0.000000000 3538 pz 1 -0.009065878 -0.009065878 -0.018131756 0.000000000 3539 sum over m 0.044796207 0.044796207 0.089592415 0.000000000 3540 sum over m+mul 1.387746536 1.387746536 2.775493072 0.000000000 3541 d3z^2-r^2 0 0.002684622 0.002684622 0.005369244 0.000000000 3542 dx^2-y^2 0 0.011746533 0.011746533 0.023493066 0.000000000 3543 dxy 0 0.018468449 0.018468449 0.036936898 0.000000000 3544 dxz 0 0.007767066 0.007767066 0.015534131 0.000000000 3545 dyz 0 0.004752449 0.004752449 0.009504897 0.000000000 3546 sum over m 0.045419118 0.045419118 0.090838237 0.000000000 3547 sum over m+mul 0.045419118 0.045419118 0.090838237 0.000000000 3548 3549 4 C Up spin Down spin Sum Diff 3550 multiple 3551 s 0 0.508502030 0.508502030 1.017004059 0.000000000 3552 sum over m 0.508502030 0.508502030 1.017004059 0.000000000 3553 s 1 0.011332307 0.011332307 0.022664613 0.000000000 3554 sum over m 0.011332307 0.011332307 0.022664613 0.000000000 3555 sum over m+mul 0.519834336 0.519834336 1.039668672 0.000000000 3556 px 0 0.331550822 0.331550822 0.663101644 0.000000000 3557 py 0 0.420047087 0.420047087 0.840094173 0.000000000 3558 pz 0 0.515322748 0.515322748 1.030645497 0.000000000 3559 sum over m 1.266920657 1.266920657 2.533841314 0.000000000 3560 px 1 0.006553118 0.006553118 0.013106237 0.000000000 3561 py 1 0.045035593 0.045035593 0.090071185 0.000000000 3562 pz 1 -0.009798393 -0.009798393 -0.019596787 0.000000000 3563 sum over m 0.041790317 0.041790317 0.083580635 0.000000000 3564 sum over m+mul 1.308710974 1.308710974 2.617421948 0.000000000 3565 d3z^2-r^2 0 0.003341921 0.003341921 0.006683843 0.000000000 3566 dx^2-y^2 0 0.024249220 0.024249220 0.048498440 0.000000000 3567 dxy 0 0.017377224 0.017377224 0.034754448 0.000000000 3568 dxz 0 0.006848942 0.006848942 0.013697884 0.000000000 3569 dyz 0 0.010807330 0.010807330 0.021614660 0.000000000 3570 sum over m 0.062624637 0.062624637 0.125249274 0.000000000 3571 sum over m+mul 0.062624637 0.062624637 0.125249274 0.000000000 3572 3573 5 C Up spin Down spin Sum Diff 3574 multiple 3575 s 0 0.543160791 0.543160791 1.086321582 0.000000000 3576 sum over m 0.543160791 0.543160791 1.086321582 0.000000000 3577 s 1 0.009815341 0.009815341 0.019630682 0.000000000 3578 sum over m 0.009815341 0.009815341 0.019630682 0.000000000 3579 sum over m+mul 0.552976132 0.552976132 1.105952264 0.000000000 3580 px 0 0.430131248 0.430131248 0.860262495 0.000000000 3581 py 0 0.451183646 0.451183646 0.902367292 0.000000000 3582 pz 0 0.461634550 0.461634550 0.923269101 0.000000000 3583 sum over m 1.342949444 1.342949444 2.685898888 0.000000000 3584 px 1 0.032630571 0.032630571 0.065261143 0.000000000 3585 py 1 0.021231624 0.021231624 0.042463249 0.000000000 3586 pz 1 -0.009065901 -0.009065901 -0.018131802 0.000000000 3587 sum over m 0.044796295 0.044796295 0.089592590 0.000000000 3588 sum over m+mul 1.387745739 1.387745739 2.775491478 0.000000000 3589 d3z^2-r^2 0 0.002684623 0.002684623 0.005369246 0.000000000 3590 dx^2-y^2 0 0.011746245 0.011746245 0.023492491 0.000000000 3591 dxy 0 0.018468760 0.018468760 0.036937520 0.000000000 3592 dxz 0 0.007767100 0.007767100 0.015534199 0.000000000 3593 dyz 0 0.004752415 0.004752415 0.009504831 0.000000000 3594 sum over m 0.045419143 0.045419143 0.090838286 0.000000000 3595 sum over m+mul 0.045419143 0.045419143 0.090838286 0.000000000 3596 3597 6 C Up spin Down spin Sum Diff 3598 multiple 3599 s 0 0.542323718 0.542323718 1.084647437 0.000000000 3600 sum over m 0.542323718 0.542323718 1.084647437 0.000000000 3601 s 1 0.010835411 0.010835411 0.021670821 0.000000000 3602 sum over m 0.010835411 0.010835411 0.021670821 0.000000000 3603 sum over m+mul 0.553159129 0.553159129 1.106318258 0.000000000 3604 px 0 0.420141794 0.420141794 0.840283588 0.000000000 3605 py 0 0.457061415 0.457061415 0.914122830 0.000000000 3606 pz 0 0.476603057 0.476603057 0.953206113 0.000000000 3607 sum over m 1.353806266 1.353806266 2.707612531 0.000000000 3608 px 1 0.029931292 0.029931292 0.059862584 0.000000000 3609 py 1 0.019841163 0.019841163 0.039682326 0.000000000 3610 pz 1 -0.009754581 -0.009754581 -0.019509161 0.000000000 3611 sum over m 0.040017875 0.040017875 0.080035749 0.000000000 3612 sum over m+mul 1.393824140 1.393824140 2.787648280 0.000000000 3613 d3z^2-r^2 0 0.002532604 0.002532604 0.005065207 0.000000000 3614 dx^2-y^2 0 0.013914917 0.013914917 0.027829834 0.000000000 3615 dxy 0 0.018021665 0.018021665 0.036043330 0.000000000 3616 dxz 0 0.007192005 0.007192005 0.014384010 0.000000000 3617 dyz 0 0.004128998 0.004128998 0.008257996 0.000000000 3618 sum over m 0.045790188 0.045790188 0.091580377 0.000000000 3619 sum over m+mul 0.045790188 0.045790188 0.091580377 0.000000000 3620 3621 7 C Up spin Down spin Sum Diff 3622 multiple 3623 s 0 0.546032382 0.546032382 1.092064764 0.000000000 3624 sum over m 0.546032382 0.546032382 1.092064764 0.000000000 3625 s 1 0.010415460 0.010415460 0.020830920 0.000000000 3626 sum over m 0.010415460 0.010415460 0.020830920 0.000000000 3627 sum over m+mul 0.556447842 0.556447842 1.112895684 0.000000000 3628 px 0 0.476580043 0.476580043 0.953160086 0.000000000 3629 py 0 0.405374275 0.405374275 0.810748550 0.000000000 3630 pz 0 0.465577395 0.465577395 0.931154790 0.000000000 3631 sum over m 1.347531713 1.347531713 2.695063426 0.000000000 3632 px 1 0.015651202 0.015651202 0.031302404 0.000000000 3633 py 1 0.034102740 0.034102740 0.068205479 0.000000000 3634 pz 1 -0.009919566 -0.009919566 -0.019839132 0.000000000 3635 sum over m 0.039834376 0.039834376 0.079668751 0.000000000 3636 sum over m+mul 1.387366088 1.387366088 2.774732177 0.000000000 3637 d3z^2-r^2 0 0.002565377 0.002565377 0.005130754 0.000000000 3638 dx^2-y^2 0 0.019941561 0.019941561 0.039883122 0.000000000 3639 dxy 0 0.011866852 0.011866852 0.023733705 0.000000000 3640 dxz 0 0.002585749 0.002585749 0.005171498 0.000000000 3641 dyz 0 0.009166909 0.009166909 0.018333817 0.000000000 3642 sum over m 0.046126448 0.046126448 0.092252896 0.000000000 3643 sum over m+mul 0.046126448 0.046126448 0.092252896 0.000000000 3644 3645 8 H Up spin Down spin Sum Diff 3646 multiple 3647 s 0 0.427314669 0.427314669 0.854629338 0.000000000 3648 sum over m 0.427314669 0.427314669 0.854629338 0.000000000 3649 s 1 0.012155098 0.012155098 0.024310196 0.000000000 3650 sum over m 0.012155098 0.012155098 0.024310196 0.000000000 3651 sum over m+mul 0.439469767 0.439469767 0.878939534 0.000000000 3652 px 0 0.021566806 0.021566806 0.043133612 0.000000000 3653 py 0 0.011475964 0.011475964 0.022951929 0.000000000 3654 pz 0 0.015130452 0.015130452 0.030260903 0.000000000 3655 sum over m 0.048173222 0.048173222 0.096346444 0.000000000 3656 sum over m+mul 0.048173222 0.048173222 0.096346444 0.000000000 3657 3658 9 H Up spin Down spin Sum Diff 3659 multiple 3660 s 0 0.427315311 0.427315311 0.854630621 0.000000000 3661 sum over m 0.427315311 0.427315311 0.854630621 0.000000000 3662 s 1 0.012155117 0.012155117 0.024310234 0.000000000 3663 sum over m 0.012155117 0.012155117 0.024310234 0.000000000 3664 sum over m+mul 0.439470427 0.439470427 0.878940855 0.000000000 3665 px 0 0.021567224 0.021567224 0.043134448 0.000000000 3666 py 0 0.011476108 0.011476108 0.022952215 0.000000000 3667 pz 0 0.015130500 0.015130500 0.030261000 0.000000000 3668 sum over m 0.048173832 0.048173832 0.096347663 0.000000000 3669 sum over m+mul 0.048173832 0.048173832 0.096347663 0.000000000 3670 3671 10 H Up spin Down spin Sum Diff 3672 multiple 3673 s 0 0.443466756 0.443466756 0.886933512 0.000000000 3674 sum over m 0.443466756 0.443466756 0.886933512 0.000000000 3675 s 1 0.011548981 0.011548981 0.023097961 0.000000000 3676 sum over m 0.011548981 0.011548981 0.023097961 0.000000000 3677 sum over m+mul 0.455015737 0.455015737 0.910031474 0.000000000 3678 px 0 0.013934382 0.013934382 0.027868765 0.000000000 3679 py 0 0.012178908 0.012178908 0.024357815 0.000000000 3680 pz 0 0.016123855 0.016123855 0.032247710 0.000000000 3681 sum over m 0.042237145 0.042237145 0.084474290 0.000000000 3682 sum over m+mul 0.042237145 0.042237145 0.084474290 0.000000000 3683 3684 11 H Up spin Down spin Sum Diff 3685 multiple 3686 s 0 0.443539241 0.443539241 0.887078482 0.000000000 3687 sum over m 0.443539241 0.443539241 0.887078482 0.000000000 3688 s 1 0.011479398 0.011479398 0.022958796 0.000000000 3689 sum over m 0.011479398 0.011479398 0.022958796 0.000000000 3690 sum over m+mul 0.455018639 0.455018639 0.910037278 0.000000000 3691 px 0 0.011169879 0.011169879 0.022339758 0.000000000 3692 py 0 0.015127961 0.015127961 0.030255923 0.000000000 3693 pz 0 0.015441823 0.015441823 0.030883646 0.000000000 3694 sum over m 0.041739663 0.041739663 0.083479327 0.000000000 3695 sum over m+mul 0.041739663 0.041739663 0.083479327 0.000000000 3696 3697 12 N Up spin Down spin Sum Diff 3698 multiple 3699 s 0 0.722561338 0.722561338 1.445122676 0.000000000 3700 sum over m 0.722561338 0.722561338 1.445122676 0.000000000 3701 s 1 0.029837216 0.029837216 0.059674432 0.000000000 3702 sum over m 0.029837216 0.029837216 0.059674432 0.000000000 3703 sum over m+mul 0.752398554 0.752398554 1.504797108 0.000000000 3704 px 0 0.523974977 0.523974977 1.047949954 0.000000000 3705 py 0 0.365468422 0.365468422 0.730936845 0.000000000 3706 pz 0 0.636528624 0.636528624 1.273057248 0.000000000 3707 sum over m 1.525972023 1.525972023 3.051944047 0.000000000 3708 px 1 0.022085706 0.022085706 0.044171413 0.000000000 3709 py 1 0.051713161 0.051713161 0.103426322 0.000000000 3710 pz 1 -0.000338916 -0.000338916 -0.000677832 0.000000000 3711 sum over m 0.073459951 0.073459951 0.146919903 0.000000000 3712 sum over m+mul 1.599431975 1.599431975 3.198863949 0.000000000 3713 d3z^2-r^2 0 0.006244209 0.006244209 0.012488417 0.000000000 3714 dx^2-y^2 0 0.061861057 0.061861057 0.123722114 0.000000000 3715 dxy 0 0.043880976 0.043880976 0.087761952 0.000000000 3716 dxz 0 0.013402727 0.013402727 0.026805454 0.000000000 3717 dyz 0 0.042208754 0.042208754 0.084417509 0.000000000 3718 sum over m 0.167597724 0.167597724 0.335195447 0.000000000 3719 sum over m+mul 0.167597724 0.167597724 0.335195447 0.000000000 3720 3721 13 O Up spin Down spin Sum Diff 3722 multiple 3723 s 0 0.925168710 0.925168710 1.850337420 0.000000000 3724 sum over m 0.925168710 0.925168710 1.850337420 0.000000000 3725 s 1 -0.002535181 -0.002535181 -0.005070363 0.000000000 3726 sum over m -0.002535181 -0.002535181 -0.005070363 0.000000000 3727 sum over m+mul 0.922633529 0.922633529 1.845267057 0.000000000 3728 px 0 0.834958028 0.834958028 1.669916057 0.000000000 3729 py 0 0.640804250 0.640804250 1.281608500 0.000000000 3730 pz 0 0.688916503 0.688916503 1.377833006 0.000000000 3731 sum over m 2.164678781 2.164678781 4.329357563 0.000000000 3732 px 1 -0.006482494 -0.006482494 -0.012964988 0.000000000 3733 py 1 0.006603731 0.006603731 0.013207462 0.000000000 3734 pz 1 -0.012266611 -0.012266611 -0.024533222 0.000000000 3735 sum over m -0.012145374 -0.012145374 -0.024290748 0.000000000 3736 sum over m+mul 2.152533407 2.152533407 4.305066815 0.000000000 3737 d3z^2-r^2 0 0.002636643 0.002636643 0.005273286 0.000000000 3738 dx^2-y^2 0 0.003935492 0.003935492 0.007870983 0.000000000 3739 dxy 0 0.005879854 0.005879854 0.011759708 0.000000000 3740 dxz 0 -0.000359070 -0.000359070 -0.000718139 0.000000000 3741 dyz 0 0.000279877 0.000279877 0.000559753 0.000000000 3742 sum over m 0.012372796 0.012372796 0.024745592 0.000000000 3743 sum over m+mul 0.012372796 0.012372796 0.024745592 0.000000000 3744 3745 14 O Up spin Down spin Sum Diff 3746 multiple 3747 s 0 0.925168800 0.925168800 1.850337601 0.000000000 3748 sum over m 0.925168800 0.925168800 1.850337601 0.000000000 3749 s 1 -0.002535187 -0.002535187 -0.005070375 0.000000000 3750 sum over m -0.002535187 -0.002535187 -0.005070375 0.000000000 3751 sum over m+mul 0.922633613 0.922633613 1.845267226 0.000000000 3752 px 0 0.834957638 0.834957638 1.669915276 0.000000000 3753 py 0 0.640804123 0.640804123 1.281608245 0.000000000 3754 pz 0 0.688916876 0.688916876 1.377833751 0.000000000 3755 sum over m 2.164678636 2.164678636 4.329357272 0.000000000 3756 px 1 -0.006482481 -0.006482481 -0.012964963 0.000000000 3757 py 1 0.006603714 0.006603714 0.013207429 0.000000000 3758 pz 1 -0.012266598 -0.012266598 -0.024533196 0.000000000 3759 sum over m -0.012145365 -0.012145365 -0.024290730 0.000000000 3760 sum over m+mul 2.152533271 2.152533271 4.305066542 0.000000000 3761 d3z^2-r^2 0 0.002636641 0.002636641 0.005273282 0.000000000 3762 dx^2-y^2 0 0.003935518 0.003935518 0.007871035 0.000000000 3763 dxy 0 0.005879836 0.005879836 0.011759671 0.000000000 3764 dxz 0 -0.000359069 -0.000359069 -0.000718138 0.000000000 3765 dyz 0 0.000279875 0.000279875 0.000559751 0.000000000 3766 sum over m 0.012372801 0.012372801 0.024745601 0.000000000 3767 sum over m+mul 0.012372801 0.012372801 0.024745601 0.000000000 3768 3769*********************************************************** 3770*********************************************************** 3771 Dipole moment (Debye) 3772*********************************************************** 3773*********************************************************** 3774 3775 Absolute D 4.67660793 3776 3777 Dx Dy Dz 3778 Total 4.67660793 0.00000434 0.00000040 3779 Core -146.34421697 -0.00025621 -0.00002690 3780 Electron 151.02082490 0.00026055 0.00002730 3781 Back ground 0.00000000 0.00000000 0.00000000 3782 3783*********************************************************** 3784*********************************************************** 3785 xyz-coordinates (Ang) and forces (Hartree/Bohr) 3786*********************************************************** 3787*********************************************************** 3788 3789<coordinates.forces 3790 14 3791 1 C 1.18532 -1.21552 -0.00000 0.000019215309 -0.000008748654 0.000000002687 3792 2 H 1.73384 -2.16187 -0.00000 -0.000068279154 -0.000021896938 -0.000000000862 3793 3 C -0.21102 -1.22394 -0.00000 0.000019641588 0.000015718155 -0.000000005846 3794 4 C -0.88573 0.00000 -0.00000 -0.000011381077 -0.000002762969 -0.000000001489 3795 5 C -0.21101 1.22394 0.00000 0.000014966100 -0.000017190287 -0.000000007997 3796 6 C 1.18533 1.21552 0.00000 0.000014720636 0.000010554653 0.000000005699 3797 7 C 1.88180 -0.00001 -0.00000 0.000023710177 0.000002258504 -0.000000002924 3798 8 H -0.78885 -2.15031 -0.00000 -0.000012430315 0.000019815268 -0.000000001276 3799 9 H -0.78885 2.15030 -0.00000 -0.000010392701 -0.000018714031 0.000000000754 3800 10 H 1.73383 2.16188 -0.00000 -0.000065534492 0.000020956814 0.000000000853 3801 11 H 2.97594 0.00001 -0.00000 0.000022913162 -0.000001617272 0.000000001433 3802 12 N -2.36698 -0.00000 -0.00000 -0.000013880525 0.000001036558 0.000000003843 3803 13 O -2.93981 1.10005 -0.00000 -0.000016722903 0.000021861983 -0.000000016227 3804 14 O -2.93981 -1.10005 -0.00000 -0.000015873651 -0.000020967921 -0.000000008631 3805coordinates.forces> 3806 3807*********************************************************** 3808*********************************************************** 3809 Fractional coordinates of the final structure 3810*********************************************************** 3811*********************************************************** 3812 3813 1 C 0.07515646398776 0.90751457335766 0.99999999825703 3814 2 H 0.10993527858466 0.83550972805198 0.99999999789453 3815 3 C 0.98661996543888 0.90687430607265 0.99999999917432 3816 4 C 0.94383929951763 0.00000028253360 0.99999999291218 3817 5 C 0.98662054424709 0.09312584645665 0.00000000189291 3818 6 C 0.07515700417910 0.09248500350493 0.00000000024912 3819 7 C 0.11931683579635 0.99999961939421 0.99999999924885 3820 8 H 0.94998258864883 0.83638977037229 0.99999999838807 3821 9 H 0.94998217973300 0.16360970239573 0.99999999691179 3822 10 H 0.10993464802333 0.16449058746021 0.99999999936268 3823 11 H 0.18869176598713 0.00000050529924 0.99999999424376 3824 12 N 0.84991953140687 0.99999985595424 0.99999996820455 3825 13 O 0.81359875632118 0.08369948200720 0.99999996222609 3826 14 O 0.81359885730809 0.91630015846306 0.99999995925301 3827 3828*********************************************************** 3829*********************************************************** 3830 Computational Time (second) 3831*********************************************************** 3832*********************************************************** 3833 3834 Elapsed.Time. 275.894 3835 3836 Min_ID Min_Time Max_ID Max_Time 3837 Total Computational Time = 6 275.828 0 275.894 3838 readfile = 14 5.282 7 5.284 3839 truncation = 0 0.000 0 0.000 3840 MD_pac = 0 0.022 7 0.027 3841 OutData = 6 0.000 0 0.065 3842 DFT = 3 264.377 15 265.357 3843 3844*** In DFT *** 3845 3846 Set_OLP_Kin = 14 3.357 0 10.068 3847 Set_Nonlocal = 0 12.146 15 19.596 3848 Set_ProExpn_VNA = 14 14.030 0 18.851 3849 Set_Hamiltonian = 2 114.508 13 114.516 3850 Poisson = 10 6.118 9 6.124 3851 Diagonalization = 10 5.823 11 5.906 3852 Mixing_DM = 10 0.398 6 0.398 3853 Force = 4 20.386 3 20.386 3854 Total_Energy = 11 12.234 0 12.239 3855 Set_Aden_Grid = 0 1.250 14 6.060 3856 Set_Orbitals_Grid = 15 0.000 3 10.031 3857 Set_Density_Grid = 14 48.527 9 51.608 3858 RestartFileDFT = 11 0.527 14 7.617 3859 Mulliken_Charge = 9 0.128 4 0.129 3860 FFT(2D)_Density = 0 0.000 0 0.000 3861 Others = 4 0.556 14 6.498 3862