1*********************************************************** 2*********************************************************** 3 4 This calculation was performed by OpenMX Ver. 3.7.33 5 using 16 MPI processes and 1 OpenMP threads. 6 7 Mon Mar 28 15:58:55 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name Methane_DIIS 18level.of.stdout 1 # default=1 (1-3) 19level.of.fileout 0 # default=1 (0-2) 20 21# 22# Definition of Atomic Species 23# 24 25Species.Number 2 26<Definition.of.Atomic.Species 27 H H6.0-s2 H_PBE13 28 C C6.0-s2p2 C_PBE13 29Definition.of.Atomic.Species> 30 31# 32# Atoms 33# 34 35Atoms.Number 5 36Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 37<Atoms.SpeciesAndCoordinates 38 1 C 0.200000 0.000000 -0.300000 2.0 2.0 39 2 H -0.889981 -0.629312 0.000000 0.5 0.5 40 3 H 0.000000 0.629312 -0.889981 0.5 0.5 41 4 H 0.000000 0.629312 0.889981 0.5 0.5 42 5 H 0.889981 -0.629312 0.000000 0.5 0.5 43Atoms.SpeciesAndCoordinates> 44Atoms.UnitVectors.Unit Ang # Ang|AU 45#<Atoms.UnitVectors 46# 10.0 0.0 0.0 47# 0.0 10.0 0.0 48# 0.0 0.0 10.0 49#Atoms.UnitVectors> 50 51# 52# SCF or Electronic System 53# 54 55scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 56scf.SpinPolarization off # On|Off|NC 57scf.ElectronicTemperature 200.0 # default=300 (K) 58scf.energycutoff 150.0 # default=150 (Ry) 59scf.maxIter 100 # default=40 60scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band 61scf.Kgrid 1 1 1 # means n1 x n2 x n3 62scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 63scf.Init.Mixing.Weight 0.010 # default=0.30 64scf.Min.Mixing.Weight 0.001 # default=0.001 65scf.Max.Mixing.Weight 0.100 # default=0.40 66scf.Mixing.History 10 # default=5 67scf.Mixing.StartPulay 10 # default=6 68scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 69 70# 71# MD or Geometry Optimization 72# 73 74MD.Type DIIS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 75MD.Opt.DIIS.History 3 # default=3 76MD.Opt.StartDIIS 8 # default=5 77MD.Opt.EveryDIIS 10000 # default=10 78MD.maxIter 200 # default=1xsx 79MD.TimeStep 1.0 # default=0.5 (fs) 80MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 81 82 83*********************************************************** 84*********************************************************** 85 86 Required cutoff energy (Ryd) for 3D-grids = 150.0000 87 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 88 Num. of grids of a-, b-, and c-axes = 70, 63, 70 89 90 Num.Grid1. 70 91 Num.Grid2. 63 92 Num.Grid3. 70 93 94 95 Cell_Volume = 5210.087487992290 (Bohr^3) 96 GridVol = 0.016877510489 (Bohr^3) 97 Cell vectors (bohr) of the grid cell (gtv) 98 gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 99 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 100 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 101 |gtv_a| = 0.256509111003 102 |gtv_b| = 0.256509111003 103 |gtv_c| = 0.256509111003 104 105*********************************************************** 106*********************************************************** 107 108 109*********************************************************** 110*********************************************************** 111 SCF history at MD= 1 112*********************************************************** 113*********************************************************** 114 115 SCF= 1 NormRD= 1.000000000000 Uele= -3.836077117218 116 SCF= 2 NormRD= 0.248013260449 Uele= -3.832339913207 117 SCF= 3 NormRD= 0.246115217009 Uele= -3.797408188800 118 SCF= 4 NormRD= 0.229282794882 Uele= -3.762983713790 119 SCF= 5 NormRD= 0.212484520477 Uele= -3.729912943622 120 SCF= 6 NormRD= 0.105461994064 Uele= -3.420154360592 121 SCF= 7 NormRD= 0.096870865428 Uele= -3.423640525605 122 SCF= 8 NormRD= 0.078079416669 Uele= -3.412244667746 123 SCF= 9 NormRD= 0.064136346189 Uele= -3.404942013380 124 SCF= 10 NormRD= 0.053559651741 Uele= -3.400442114976 125 SCF= 11 NormRD= 0.045336258171 Uele= -3.397848562051 126 SCF= 12 NormRD= 0.013614606367 Uele= -3.417312696544 127 SCF= 13 NormRD= 0.000851823433 Uele= -3.407120418408 128 SCF= 14 NormRD= 0.000425306675 Uele= -3.407250468113 129 SCF= 15 NormRD= 0.000025552118 Uele= -3.407675693657 130 SCF= 16 NormRD= 0.000002666651 Uele= -3.407676316184 131 SCF= 17 NormRD= 0.000000586724 Uele= -3.407676084854 132 SCF= 18 NormRD= 0.000000077131 Uele= -3.407676786947 133 SCF= 19 NormRD= 0.000000009402 Uele= -3.407676729615 134 SCF= 20 NormRD= 0.000000000347 Uele= -3.407676738816 135 SCF= 21 NormRD= 0.000000000058 Uele= -3.407676738658 136 137******************************************************* 138 Total energy (Hartree) at MD = 1 139******************************************************* 140 141 Uele. -3.407676738658 142 143 Ukin. 6.560125291030 144 UH0. -14.538502991463 145 UH1. 0.049171942584 146 Una. -6.210387569701 147 Unl. -0.143654832440 148 Uxc0. -1.666735490569 149 Uxc1. -1.666735490569 150 Ucore. 9.523493893109 151 Uhub. 0.000000000000 152 Ucs. 0.000000000000 153 Uzs. 0.000000000000 154 Uzo. 0.000000000000 155 Uef. 0.000000000000 156 UvdW 0.000000000000 157 Utot. -8.093225248020 158 159 Note: 160 161 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 162 163 Uene: band energy 164 Ukin: kinetic energy 165 UH0: electric part of screened Coulomb energy 166 UH1: difference electron-electron Coulomb energy 167 Una: neutral atom potential energy 168 Unl: non-local potential energy 169 Uxc0: exchange-correlation energy for alpha spin 170 Uxc1: exchange-correlation energy for beta spin 171 Ucore: core-core Coulomb energy 172 Uhub: LDA+U energy 173 Ucs: constraint energy for spin orientation 174 Uzs: Zeeman term for spin magnetic moment 175 Uzo: Zeeman term for orbital magnetic moment 176 Uef: electric energy by electric field 177 UvdW: semi-empirical vdW energy 178 179 (see also PRB 72, 045121(2005) for the energy contributions) 180 181 182 183 Chemical potential (Hartree) 0.000000000000 184 185*********************************************************** 186*********************************************************** 187 SCF history at MD= 2 188*********************************************************** 189*********************************************************** 190 191 SCF= 1 NormRD= 1.000000000000 Uele= -3.329578765471 192 SCF= 2 NormRD= 0.067853942135 Uele= -3.421844788397 193 SCF= 3 NormRD= 0.051098734524 Uele= -3.404845979091 194 SCF= 4 NormRD= 0.038792113955 Uele= -3.392422273377 195 SCF= 5 NormRD= 0.002069846868 Uele= -3.360160533985 196 SCF= 6 NormRD= 0.000688055881 Uele= -3.356993559598 197 SCF= 7 NormRD= 0.000030469033 Uele= -3.357795846095 198 SCF= 8 NormRD= 0.000005765868 Uele= -3.357780188846 199 SCF= 9 NormRD= 0.000000618831 Uele= -3.357783637890 200 SCF= 10 NormRD= 0.000000148413 Uele= -3.357784186252 201 SCF= 11 NormRD= 0.000000030763 Uele= -3.357784083967 202 SCF= 12 NormRD= 0.000000005015 Uele= -3.357784084642 203 204******************************************************* 205 Total energy (Hartree) at MD = 2 206******************************************************* 207 208 Uele. -3.357784084642 209 210 Ukin. 6.437537181495 211 UH0. -14.495220274449 212 UH1. 0.045421066177 213 Una. -6.012903557962 214 Unl. -0.155574249549 215 Uxc0. -1.654672491788 216 Uxc1. -1.654672491788 217 Ucore. 9.325189607310 218 Uhub. 0.000000000000 219 Ucs. 0.000000000000 220 Uzs. 0.000000000000 221 Uzo. 0.000000000000 222 Uef. 0.000000000000 223 UvdW 0.000000000000 224 Utot. -8.164895210552 225 226 Note: 227 228 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 229 230 Uene: band energy 231 Ukin: kinetic energy 232 UH0: electric part of screened Coulomb energy 233 UH1: difference electron-electron Coulomb energy 234 Una: neutral atom potential energy 235 Unl: non-local potential energy 236 Uxc0: exchange-correlation energy for alpha spin 237 Uxc1: exchange-correlation energy for beta spin 238 Ucore: core-core Coulomb energy 239 Uhub: LDA+U energy 240 Ucs: constraint energy for spin orientation 241 Uzs: Zeeman term for spin magnetic moment 242 Uzo: Zeeman term for orbital magnetic moment 243 Uef: electric energy by electric field 244 UvdW: semi-empirical vdW energy 245 246 (see also PRB 72, 045121(2005) for the energy contributions) 247 248 249 250 Chemical potential (Hartree) 0.000000000000 251 252*********************************************************** 253*********************************************************** 254 SCF history at MD= 3 255*********************************************************** 256*********************************************************** 257 258 SCF= 1 NormRD= 1.000000000000 Uele= -3.367883370584 259 SCF= 2 NormRD= 0.021515813364 Uele= -3.337378023800 260 SCF= 3 NormRD= 0.018017515527 Uele= -3.340088086135 261 SCF= 4 NormRD= 0.015146072419 Uele= -3.342131278465 262 SCF= 5 NormRD= 0.003514438719 Uele= -3.344769050142 263 SCF= 6 NormRD= 0.000141182000 Uele= -3.348686409111 264 SCF= 7 NormRD= 0.000015741323 Uele= -3.348670326826 265 SCF= 8 NormRD= 0.000003473353 Uele= -3.348671349130 266 SCF= 9 NormRD= 0.000000625267 Uele= -3.348674262889 267 SCF= 10 NormRD= 0.000000023033 Uele= -3.348674915866 268 SCF= 11 NormRD= 0.000000003575 Uele= -3.348674892625 269 SCF= 12 NormRD= 0.000000000363 Uele= -3.348674888322 270 SCF= 13 NormRD= 0.000000000014 Uele= -3.348674888725 271 272******************************************************* 273 Total energy (Hartree) at MD = 3 274******************************************************* 275 276 Uele. -3.348674888725 277 278 Ukin. 6.439137584734 279 UH0. -14.525517874282 280 UH1. 0.044765415965 281 Una. -6.007418578371 282 Unl. -0.163998214166 283 Uxc0. -1.657686412075 284 Uxc1. -1.657686412075 285 Ucore. 9.331674194326 286 Uhub. 0.000000000000 287 Ucs. 0.000000000000 288 Uzs. 0.000000000000 289 Uzo. 0.000000000000 290 Uef. 0.000000000000 291 UvdW 0.000000000000 292 Utot. -8.196730295944 293 294 Note: 295 296 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 297 298 Uene: band energy 299 Ukin: kinetic energy 300 UH0: electric part of screened Coulomb energy 301 UH1: difference electron-electron Coulomb energy 302 Una: neutral atom potential energy 303 Unl: non-local potential energy 304 Uxc0: exchange-correlation energy for alpha spin 305 Uxc1: exchange-correlation energy for beta spin 306 Ucore: core-core Coulomb energy 307 Uhub: LDA+U energy 308 Ucs: constraint energy for spin orientation 309 Uzs: Zeeman term for spin magnetic moment 310 Uzo: Zeeman term for orbital magnetic moment 311 Uef: electric energy by electric field 312 UvdW: semi-empirical vdW energy 313 314 (see also PRB 72, 045121(2005) for the energy contributions) 315 316 317 318 Chemical potential (Hartree) 0.000000000000 319 320*********************************************************** 321*********************************************************** 322 SCF history at MD= 4 323*********************************************************** 324*********************************************************** 325 326 SCF= 1 NormRD= 1.000000000000 Uele= -3.390099641578 327 SCF= 2 NormRD= 0.029084884810 Uele= -3.325137264529 328 SCF= 3 NormRD= 0.022009519224 Uele= -3.333759261092 329 SCF= 4 NormRD= 0.016712145343 Uele= -3.340248227759 330 SCF= 5 NormRD= 0.000658142576 Uele= -3.359843820521 331 SCF= 6 NormRD= 0.000107788553 Uele= -3.360294402833 332 SCF= 7 NormRD= 0.000018135847 Uele= -3.360271775107 333 SCF= 8 NormRD= 0.000003786803 Uele= -3.360284895046 334 SCF= 9 NormRD= 0.000000511471 Uele= -3.360288918429 335 SCF= 10 NormRD= 0.000000026257 Uele= -3.360289593751 336 SCF= 11 NormRD= 0.000000003021 Uele= -3.360289555822 337 SCF= 12 NormRD= 0.000000000248 Uele= -3.360289553695 338 SCF= 13 NormRD= 0.000000000014 Uele= -3.360289553594 339 340******************************************************* 341 Total energy (Hartree) at MD = 4 342******************************************************* 343 344 Uele. -3.360289553594 345 346 Ukin. 6.488898909286 347 UH0. -14.576957744442 348 UH1. 0.045528417611 349 Una. -6.079533918398 350 Unl. -0.167587223726 351 Uxc0. -1.665565572138 352 Uxc1. -1.665565572138 353 Ucore. 9.418594723738 354 Uhub. 0.000000000000 355 Ucs. 0.000000000000 356 Uzs. 0.000000000000 357 Uzo. 0.000000000000 358 Uef. 0.000000000000 359 UvdW 0.000000000000 360 Utot. -8.202187980208 361 362 Note: 363 364 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 365 366 Uene: band energy 367 Ukin: kinetic energy 368 UH0: electric part of screened Coulomb energy 369 UH1: difference electron-electron Coulomb energy 370 Una: neutral atom potential energy 371 Unl: non-local potential energy 372 Uxc0: exchange-correlation energy for alpha spin 373 Uxc1: exchange-correlation energy for beta spin 374 Ucore: core-core Coulomb energy 375 Uhub: LDA+U energy 376 Ucs: constraint energy for spin orientation 377 Uzs: Zeeman term for spin magnetic moment 378 Uzo: Zeeman term for orbital magnetic moment 379 Uef: electric energy by electric field 380 UvdW: semi-empirical vdW energy 381 382 (see also PRB 72, 045121(2005) for the energy contributions) 383 384 385 386 Chemical potential (Hartree) 0.000000000000 387 388*********************************************************** 389*********************************************************** 390 SCF history at MD= 5 391*********************************************************** 392*********************************************************** 393 394 SCF= 1 NormRD= 1.000000000000 Uele= -3.382377156848 395 SCF= 2 NormRD= 0.015414497314 Uele= -3.348463764406 396 SCF= 3 NormRD= 0.011633161651 Uele= -3.353096914140 397 SCF= 4 NormRD= 0.008798540987 Uele= -3.356585496034 398 SCF= 5 NormRD= 0.000401004141 Uele= -3.367248944340 399 SCF= 6 NormRD= 0.000050100463 Uele= -3.367366743201 400 SCF= 7 NormRD= 0.000007225214 Uele= -3.367356769764 401 SCF= 8 NormRD= 0.000001921363 Uele= -3.367360699337 402 SCF= 9 NormRD= 0.000000044444 Uele= -3.367363213513 403 SCF= 10 NormRD= 0.000000007393 Uele= -3.367363215012 404 SCF= 11 NormRD= 0.000000000453 Uele= -3.367363205076 405 SCF= 12 NormRD= 0.000000000047 Uele= -3.367363205750 406 407******************************************************* 408 Total energy (Hartree) at MD = 5 409******************************************************* 410 411 Uele. -3.367363205750 412 413 Ukin. 6.515737210559 414 UH0. -14.604244001662 415 UH1. 0.045951382050 416 Una. -6.119032782420 417 Unl. -0.168916554554 418 Uxc0. -1.669692611220 419 Uxc1. -1.669692611220 420 Ucore. 9.466520332265 421 Uhub. 0.000000000000 422 Ucs. 0.000000000000 423 Uzs. 0.000000000000 424 Uzo. 0.000000000000 425 Uef. 0.000000000000 426 UvdW 0.000000000000 427 Utot. -8.203369636202 428 429 Note: 430 431 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 432 433 Uene: band energy 434 Ukin: kinetic energy 435 UH0: electric part of screened Coulomb energy 436 UH1: difference electron-electron Coulomb energy 437 Una: neutral atom potential energy 438 Unl: non-local potential energy 439 Uxc0: exchange-correlation energy for alpha spin 440 Uxc1: exchange-correlation energy for beta spin 441 Ucore: core-core Coulomb energy 442 Uhub: LDA+U energy 443 Ucs: constraint energy for spin orientation 444 Uzs: Zeeman term for spin magnetic moment 445 Uzo: Zeeman term for orbital magnetic moment 446 Uef: electric energy by electric field 447 UvdW: semi-empirical vdW energy 448 449 (see also PRB 72, 045121(2005) for the energy contributions) 450 451 452 453 Chemical potential (Hartree) 0.000000000000 454 455*********************************************************** 456*********************************************************** 457 SCF history at MD= 6 458*********************************************************** 459*********************************************************** 460 461 SCF= 1 NormRD= 1.000000000000 Uele= -3.397253779705 462 SCF= 2 NormRD= 0.020877485435 Uele= -3.351645165419 463 SCF= 3 NormRD= 0.015893120140 Uele= -3.357827496506 464 SCF= 4 NormRD= 0.012147966634 Uele= -3.362494017379 465 SCF= 5 NormRD= 0.000334012112 Uele= -3.376635416229 466 SCF= 6 NormRD= 0.000034558966 Uele= -3.377045879318 467 SCF= 7 NormRD= 0.000011380901 Uele= -3.377021913313 468 SCF= 8 NormRD= 0.000002258170 Uele= -3.377029473223 469 SCF= 9 NormRD= 0.000000028823 Uele= -3.377032554363 470 SCF= 10 NormRD= 0.000000005402 Uele= -3.377032514701 471 SCF= 11 NormRD= 0.000000001549 Uele= -3.377032515841 472 SCF= 12 NormRD= 0.000000000019 Uele= -3.377032517419 473 SCF= 13 NormRD= 0.000000000003 Uele= -3.377032517422 474 475******************************************************* 476 Total energy (Hartree) at MD = 6 477******************************************************* 478 479 Uele. -3.377032517422 480 481 Ukin. 6.551884994293 482 UH0. -14.641301154964 483 UH1. 0.046527285283 484 Una. -6.172486649815 485 Unl. -0.170545799446 486 Uxc0. -1.675257832116 487 Uxc1. -1.675257832116 488 Ucore. 9.531667264117 489 Uhub. 0.000000000000 490 Ucs. 0.000000000000 491 Uzs. 0.000000000000 492 Uzo. 0.000000000000 493 Uef. 0.000000000000 494 UvdW 0.000000000000 495 Utot. -8.204769724764 496 497 Note: 498 499 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 500 501 Uene: band energy 502 Ukin: kinetic energy 503 UH0: electric part of screened Coulomb energy 504 UH1: difference electron-electron Coulomb energy 505 Una: neutral atom potential energy 506 Unl: non-local potential energy 507 Uxc0: exchange-correlation energy for alpha spin 508 Uxc1: exchange-correlation energy for beta spin 509 Ucore: core-core Coulomb energy 510 Uhub: LDA+U energy 511 Ucs: constraint energy for spin orientation 512 Uzs: Zeeman term for spin magnetic moment 513 Uzo: Zeeman term for orbital magnetic moment 514 Uef: electric energy by electric field 515 UvdW: semi-empirical vdW energy 516 517 (see also PRB 72, 045121(2005) for the energy contributions) 518 519 520 521 Chemical potential (Hartree) 0.000000000000 522 523*********************************************************** 524*********************************************************** 525 SCF history at MD= 7 526*********************************************************** 527*********************************************************** 528 529 SCF= 1 NormRD= 1.000000000000 Uele= -3.376132526117 530 SCF= 2 NormRD= 0.003794152647 Uele= -3.377973127489 531 SCF= 3 NormRD= 0.003297975414 Uele= -3.377658719116 532 SCF= 4 NormRD= 0.002873774413 Uele= -3.377421400998 533 SCF= 5 NormRD= 0.000929347356 Uele= -3.377819998399 534 SCF= 6 NormRD= 0.000033574600 Uele= -3.376664499360 535 SCF= 7 NormRD= 0.000005744510 Uele= -3.376686499287 536 SCF= 8 NormRD= 0.000000271525 Uele= -3.376685358375 537 SCF= 9 NormRD= 0.000000019909 Uele= -3.376685474237 538 SCF= 10 NormRD= 0.000000001947 Uele= -3.376685449990 539 SCF= 11 NormRD= 0.000000000184 Uele= -3.376685447661 540 SCF= 12 NormRD= 0.000000000008 Uele= -3.376685447898 541 542******************************************************* 543 Total energy (Hartree) at MD = 7 544******************************************************* 545 546 Uele. -3.376685447898 547 548 Ukin. 6.550442466466 549 UH0. -14.639530897704 550 UH1. 0.046520419495 551 Una. -6.170829117594 552 Unl. -0.170341496616 553 Uxc0. -1.675117853049 554 Uxc1. -1.675117853049 555 Ucore. 9.528707823375 556 Uhub. 0.000000000000 557 Ucs. 0.000000000000 558 Uzs. 0.000000000000 559 Uzo. 0.000000000000 560 Uef. 0.000000000000 561 UvdW 0.000000000000 562 Utot. -8.205266508676 563 564 Note: 565 566 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 567 568 Uene: band energy 569 Ukin: kinetic energy 570 UH0: electric part of screened Coulomb energy 571 UH1: difference electron-electron Coulomb energy 572 Una: neutral atom potential energy 573 Unl: non-local potential energy 574 Uxc0: exchange-correlation energy for alpha spin 575 Uxc1: exchange-correlation energy for beta spin 576 Ucore: core-core Coulomb energy 577 Uhub: LDA+U energy 578 Ucs: constraint energy for spin orientation 579 Uzs: Zeeman term for spin magnetic moment 580 Uzo: Zeeman term for orbital magnetic moment 581 Uef: electric energy by electric field 582 UvdW: semi-empirical vdW energy 583 584 (see also PRB 72, 045121(2005) for the energy contributions) 585 586 587 588 Chemical potential (Hartree) 0.000000000000 589 590*********************************************************** 591*********************************************************** 592 SCF history at MD= 8 593*********************************************************** 594*********************************************************** 595 596 SCF= 1 NormRD= 1.000000000000 Uele= -3.377109776102 597 SCF= 2 NormRD= 0.002417152879 Uele= -3.376621399620 598 SCF= 3 NormRD= 0.002115952921 Uele= -3.376661156390 599 SCF= 4 NormRD= 0.001852887622 Uele= -3.376691176344 600 SCF= 5 NormRD= 0.000152587809 Uele= -3.376615827468 601 SCF= 6 NormRD= 0.000049037654 Uele= -3.376846476226 602 SCF= 7 NormRD= 0.000003564483 Uele= -3.376785975980 603 SCF= 8 NormRD= 0.000000123080 Uele= -3.376787986358 604 SCF= 9 NormRD= 0.000000009903 Uele= -3.376788087558 605 SCF= 10 NormRD= 0.000000001190 Uele= -3.376788076197 606 SCF= 11 NormRD= 0.000000000112 Uele= -3.376788075038 607 SCF= 12 NormRD= 0.000000000003 Uele= -3.376788075188 608 609******************************************************* 610 Total energy (Hartree) at MD = 8 611******************************************************* 612 613 Uele. -3.376788075188 614 615 Ukin. 6.550864100049 616 UH0. -14.639774018891 617 UH1. 0.046537193359 618 Una. -6.171622055664 619 Unl. -0.170314010036 620 Uxc0. -1.675208236589 621 Uxc1. -1.675208236589 622 Ucore. 9.529268611687 623 Uhub. 0.000000000000 624 Ucs. 0.000000000000 625 Uzs. 0.000000000000 626 Uzo. 0.000000000000 627 Uef. 0.000000000000 628 UvdW 0.000000000000 629 Utot. -8.205456652673 630 631 Note: 632 633 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 634 635 Uene: band energy 636 Ukin: kinetic energy 637 UH0: electric part of screened Coulomb energy 638 UH1: difference electron-electron Coulomb energy 639 Una: neutral atom potential energy 640 Unl: non-local potential energy 641 Uxc0: exchange-correlation energy for alpha spin 642 Uxc1: exchange-correlation energy for beta spin 643 Ucore: core-core Coulomb energy 644 Uhub: LDA+U energy 645 Ucs: constraint energy for spin orientation 646 Uzs: Zeeman term for spin magnetic moment 647 Uzo: Zeeman term for orbital magnetic moment 648 Uef: electric energy by electric field 649 UvdW: semi-empirical vdW energy 650 651 (see also PRB 72, 045121(2005) for the energy contributions) 652 653 654 655 Chemical potential (Hartree) 0.000000000000 656 657*********************************************************** 658*********************************************************** 659 SCF history at MD= 9 660*********************************************************** 661*********************************************************** 662 663 SCF= 1 NormRD= 1.000000000000 Uele= -3.376867567997 664 SCF= 2 NormRD= 0.000104807758 Uele= -3.376651798908 665 SCF= 3 NormRD= 0.000079174052 Uele= -3.376683362770 666 SCF= 4 NormRD= 0.000059862323 Uele= -3.376707156218 667 SCF= 5 NormRD= 0.000002000503 Uele= -3.376779158866 668 SCF= 6 NormRD= 0.000000533967 Uele= -3.376780140922 669 SCF= 7 NormRD= 0.000000085473 Uele= -3.376780610846 670 SCF= 8 NormRD= 0.000000002287 Uele= -3.376780715005 671 SCF= 9 NormRD= 0.000000000061 Uele= -3.376780718507 672 SCF= 10 NormRD= 0.000000000014 Uele= -3.376780718510 673 674******************************************************* 675 Total energy (Hartree) at MD = 9 676******************************************************* 677 678 Uele. -3.376780718510 679 680 Ukin. 6.550830655594 681 UH0. -14.639746758809 682 UH1. 0.046536456545 683 Una. -6.171579427575 684 Unl. -0.170310656926 685 Uxc0. -1.675204936298 686 Uxc1. -1.675204936298 687 Ucore. 9.529210886483 688 Uhub. 0.000000000000 689 Ucs. 0.000000000000 690 Uzs. 0.000000000000 691 Uzo. 0.000000000000 692 Uef. 0.000000000000 693 UvdW 0.000000000000 694 Utot. -8.205468717283 695 696 Note: 697 698 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 699 700 Uene: band energy 701 Ukin: kinetic energy 702 UH0: electric part of screened Coulomb energy 703 UH1: difference electron-electron Coulomb energy 704 Una: neutral atom potential energy 705 Unl: non-local potential energy 706 Uxc0: exchange-correlation energy for alpha spin 707 Uxc1: exchange-correlation energy for beta spin 708 Ucore: core-core Coulomb energy 709 Uhub: LDA+U energy 710 Ucs: constraint energy for spin orientation 711 Uzs: Zeeman term for spin magnetic moment 712 Uzo: Zeeman term for orbital magnetic moment 713 Uef: electric energy by electric field 714 UvdW: semi-empirical vdW energy 715 716 (see also PRB 72, 045121(2005) for the energy contributions) 717 718 719 720 Chemical potential (Hartree) 0.000000000000 721 722*********************************************************** 723*********************************************************** 724 SCF history at MD=10 725*********************************************************** 726*********************************************************** 727 728 SCF= 1 NormRD= 1.000000000000 Uele= -3.376757616363 729 SCF= 2 NormRD= 0.000014757531 Uele= -3.376744218107 730 SCF= 3 NormRD= 0.000011556177 Uele= -3.376747789617 731 SCF= 4 NormRD= 0.000009109454 Uele= -3.376750464694 732 SCF= 5 NormRD= 0.000001875639 Uele= -3.376755984393 733 SCF= 6 NormRD= 0.000000258563 Uele= -3.376757878454 734 SCF= 7 NormRD= 0.000000024131 Uele= -3.376758171900 735 SCF= 8 NormRD= 0.000000001558 Uele= -3.376758197454 736 SCF= 9 NormRD= 0.000000000107 Uele= -3.376758198830 737 SCF= 10 NormRD= 0.000000000006 Uele= -3.376758198977 738 739******************************************************* 740 Total energy (Hartree) at MD =10 741******************************************************* 742 743 Uele. -3.376758198977 744 745 Ukin. 6.550724031036 746 UH0. -14.639641751937 747 UH1. 0.046534936148 748 Una. -6.171457801900 749 Unl. -0.170294817520 750 Uxc0. -1.675195865991 751 Uxc1. -1.675195865991 752 Ucore. 9.529012741774 753 Uhub. 0.000000000000 754 Ucs. 0.000000000000 755 Uzs. 0.000000000000 756 Uzo. 0.000000000000 757 Uef. 0.000000000000 758 UvdW 0.000000000000 759 Utot. -8.205514394380 760 761 Note: 762 763 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 764 765 Uene: band energy 766 Ukin: kinetic energy 767 UH0: electric part of screened Coulomb energy 768 UH1: difference electron-electron Coulomb energy 769 Una: neutral atom potential energy 770 Unl: non-local potential energy 771 Uxc0: exchange-correlation energy for alpha spin 772 Uxc1: exchange-correlation energy for beta spin 773 Ucore: core-core Coulomb energy 774 Uhub: LDA+U energy 775 Ucs: constraint energy for spin orientation 776 Uzs: Zeeman term for spin magnetic moment 777 Uzo: Zeeman term for orbital magnetic moment 778 Uef: electric energy by electric field 779 UvdW: semi-empirical vdW energy 780 781 (see also PRB 72, 045121(2005) for the energy contributions) 782 783 784 785 Chemical potential (Hartree) 0.000000000000 786 787*********************************************************** 788*********************************************************** 789 SCF history at MD=11 790*********************************************************** 791*********************************************************** 792 793 SCF= 1 NormRD= 1.000000000000 Uele= -3.376598281336 794 SCF= 2 NormRD= 0.002874234060 Uele= -3.376974549790 795 SCF= 3 NormRD= 0.002521053079 Uele= -3.376904033103 796 SCF= 4 NormRD= 0.002212039488 Uele= -3.376851025268 797 SCF= 5 NormRD= 0.000261005257 Uele= -3.377009971170 798 SCF= 6 NormRD= 0.000043633969 Uele= -3.376639884242 799 SCF= 7 NormRD= 0.000003072117 Uele= -3.376692040920 800 SCF= 8 NormRD= 0.000000222151 Uele= -3.376691786590 801 SCF= 9 NormRD= 0.000000003703 Uele= -3.376691766561 802 SCF= 10 NormRD= 0.000000000259 Uele= -3.376691765062 803 SCF= 11 NormRD= 0.000000000014 Uele= -3.376691765058 804 805******************************************************* 806 Total energy (Hartree) at MD =11 807******************************************************* 808 809 Uele. -3.376691765058 810 811 Ukin. 6.550488444761 812 UH0. -14.639345553056 813 UH1. 0.046534422970 814 Una. -6.171185661387 815 Unl. -0.170262095568 816 Uxc0. -1.675172148165 817 Uxc1. -1.675172148165 818 Ucore. 9.528524780355 819 Uhub. 0.000000000000 820 Ucs. 0.000000000000 821 Uzs. 0.000000000000 822 Uzo. 0.000000000000 823 Uef. 0.000000000000 824 UvdW 0.000000000000 825 Utot. -8.205589958256 826 827 Note: 828 829 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 830 831 Uene: band energy 832 Ukin: kinetic energy 833 UH0: electric part of screened Coulomb energy 834 UH1: difference electron-electron Coulomb energy 835 Una: neutral atom potential energy 836 Unl: non-local potential energy 837 Uxc0: exchange-correlation energy for alpha spin 838 Uxc1: exchange-correlation energy for beta spin 839 Ucore: core-core Coulomb energy 840 Uhub: LDA+U energy 841 Ucs: constraint energy for spin orientation 842 Uzs: Zeeman term for spin magnetic moment 843 Uzo: Zeeman term for orbital magnetic moment 844 Uef: electric energy by electric field 845 UvdW: semi-empirical vdW energy 846 847 (see also PRB 72, 045121(2005) for the energy contributions) 848 849 850 851 Chemical potential (Hartree) 0.000000000000 852 853*********************************************************** 854*********************************************************** 855 SCF history at MD=12 856*********************************************************** 857*********************************************************** 858 859 SCF= 1 NormRD= 1.000000000000 Uele= -3.376730387511 860 SCF= 2 NormRD= 0.000019465621 Uele= -3.376677746251 861 SCF= 3 NormRD= 0.000014704680 Uele= -3.376683945242 862 SCF= 4 NormRD= 0.000011142695 Uele= -3.376688635908 863 SCF= 5 NormRD= 0.000000612197 Uele= -3.376704069395 864 SCF= 6 NormRD= 0.000000124170 Uele= -3.376703740725 865 SCF= 7 NormRD= 0.000000015692 Uele= -3.376703664592 866 SCF= 8 NormRD= 0.000000001623 Uele= -3.376703682585 867 SCF= 9 NormRD= 0.000000000035 Uele= -3.376703684913 868 SCF= 10 NormRD= 0.000000000002 Uele= -3.376703684863 869 870******************************************************* 871 Total energy (Hartree) at MD =12 872******************************************************* 873 874 Uele. -3.376703684863 875 876 Ukin. 6.550533986312 877 UH0. -14.639393105430 878 UH1. 0.046535119798 879 Una. -6.171251731015 880 Unl. -0.170264504878 881 Uxc0. -1.675178920411 882 Uxc1. -1.675178920411 883 Ucore. 9.528607997583 884 Uhub. 0.000000000000 885 Ucs. 0.000000000000 886 Uzs. 0.000000000000 887 Uzo. 0.000000000000 888 Uef. 0.000000000000 889 UvdW 0.000000000000 890 Utot. -8.205590078452 891 892 Note: 893 894 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 895 896 Uene: band energy 897 Ukin: kinetic energy 898 UH0: electric part of screened Coulomb energy 899 UH1: difference electron-electron Coulomb energy 900 Una: neutral atom potential energy 901 Unl: non-local potential energy 902 Uxc0: exchange-correlation energy for alpha spin 903 Uxc1: exchange-correlation energy for beta spin 904 Ucore: core-core Coulomb energy 905 Uhub: LDA+U energy 906 Ucs: constraint energy for spin orientation 907 Uzs: Zeeman term for spin magnetic moment 908 Uzo: Zeeman term for orbital magnetic moment 909 Uef: electric energy by electric field 910 UvdW: semi-empirical vdW energy 911 912 (see also PRB 72, 045121(2005) for the energy contributions) 913 914 915 916 Chemical potential (Hartree) 0.000000000000 917 918*********************************************************** 919*********************************************************** 920 SCF history at MD=13 921*********************************************************** 922*********************************************************** 923 924 SCF= 1 NormRD= 1.000000000000 Uele= -3.376730570607 925 SCF= 2 NormRD= 0.000016336013 Uele= -3.376692032335 926 SCF= 3 NormRD= 0.000012462086 Uele= -3.376696939994 927 SCF= 4 NormRD= 0.000009550391 Uele= -3.376700647918 928 SCF= 5 NormRD= 0.000000840563 Uele= -3.376711961580 929 SCF= 6 NormRD= 0.000000104127 Uele= -3.376712404998 930 SCF= 7 NormRD= 0.000000014578 Uele= -3.376712353978 931 SCF= 8 NormRD= 0.000000001671 Uele= -3.376712369475 932 SCF= 9 NormRD= 0.000000000029 Uele= -3.376712371695 933 SCF= 10 NormRD= 0.000000000005 Uele= -3.376712371682 934 935******************************************************* 936 Total energy (Hartree) at MD =13 937******************************************************* 938 939 Uele. -3.376712371682 940 941 Ukin. 6.550567510380 942 UH0. -14.639428007227 943 UH1. 0.046535638069 944 Una. -6.171300343216 945 Unl. -0.170266282673 946 Uxc0. -1.675183902492 947 Uxc1. -1.675183902492 948 Ucore. 9.528669191677 949 Uhub. 0.000000000000 950 Ucs. 0.000000000000 951 Uzs. 0.000000000000 952 Uzo. 0.000000000000 953 Uef. 0.000000000000 954 UvdW 0.000000000000 955 Utot. -8.205590097973 956 957 Note: 958 959 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 960 961 Uene: band energy 962 Ukin: kinetic energy 963 UH0: electric part of screened Coulomb energy 964 UH1: difference electron-electron Coulomb energy 965 Una: neutral atom potential energy 966 Unl: non-local potential energy 967 Uxc0: exchange-correlation energy for alpha spin 968 Uxc1: exchange-correlation energy for beta spin 969 Ucore: core-core Coulomb energy 970 Uhub: LDA+U energy 971 Ucs: constraint energy for spin orientation 972 Uzs: Zeeman term for spin magnetic moment 973 Uzo: Zeeman term for orbital magnetic moment 974 Uef: electric energy by electric field 975 UvdW: semi-empirical vdW energy 976 977 (see also PRB 72, 045121(2005) for the energy contributions) 978 979 980 981 Chemical potential (Hartree) 0.000000000000 982 983*********************************************************** 984*********************************************************** 985 SCF history at MD=14 986*********************************************************** 987*********************************************************** 988 989 SCF= 1 NormRD= 1.000000000000 Uele= -3.376954014556 990 SCF= 2 NormRD= 0.000175255009 Uele= -3.376572673905 991 SCF= 3 NormRD= 0.000132979798 Uele= -3.376625683748 992 SCF= 4 NormRD= 0.000101235229 Uele= -3.376665670852 993 SCF= 5 NormRD= 0.000003993502 Uele= -3.376787658618 994 SCF= 6 NormRD= 0.000000564367 Uele= -3.376789764153 995 SCF= 7 NormRD= 0.000000106606 Uele= -3.376790005773 996 SCF= 8 NormRD= 0.000000013452 Uele= -3.376790079006 997 SCF= 9 NormRD= 0.000000000123 Uele= -3.376790096700 998 SCF= 10 NormRD= 0.000000000026 Uele= -3.376790096440 999 1000******************************************************* 1001 Total energy (Hartree) at MD =14 1002******************************************************* 1003 1004 Uele. -3.376790096440 1005 1006 Ukin. 6.550866608060 1007 UH0. -14.639739495086 1008 UH1. 0.046540257659 1009 Una. -6.171734432455 1010 Unl. -0.170281988707 1011 Uxc0. -1.675228335797 1012 Uxc1. -1.675228335797 1013 Ucore. 9.529215351005 1014 Uhub. 0.000000000000 1015 Ucs. 0.000000000000 1016 Uzs. 0.000000000000 1017 Uzo. 0.000000000000 1018 Uef. 0.000000000000 1019 UvdW 0.000000000000 1020 Utot. -8.205590371118 1021 1022 Note: 1023 1024 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1025 1026 Uene: band energy 1027 Ukin: kinetic energy 1028 UH0: electric part of screened Coulomb energy 1029 UH1: difference electron-electron Coulomb energy 1030 Una: neutral atom potential energy 1031 Unl: non-local potential energy 1032 Uxc0: exchange-correlation energy for alpha spin 1033 Uxc1: exchange-correlation energy for beta spin 1034 Ucore: core-core Coulomb energy 1035 Uhub: LDA+U energy 1036 Ucs: constraint energy for spin orientation 1037 Uzs: Zeeman term for spin magnetic moment 1038 Uzo: Zeeman term for orbital magnetic moment 1039 Uef: electric energy by electric field 1040 UvdW: semi-empirical vdW energy 1041 1042 (see also PRB 72, 045121(2005) for the energy contributions) 1043 1044 1045 1046 Chemical potential (Hartree) 0.000000000000 1047 1048*********************************************************** 1049*********************************************************** 1050 Eigenvalues (Hartree) for SCF KS-eq. 1051*********************************************************** 1052*********************************************************** 1053 1054 Chemical Potential (Hartree) = 0.00000000000000 1055 Number of States = 8.00000000000000 1056 HOMO = 4 1057 Eigenvalues 1058 Up-spin Down-spin 1059 1 -0.63286180897593 -0.63286180897593 1060 2 -0.35195111455799 -0.35195111455799 1061 3 -0.35187024735157 -0.35187024735157 1062 4 -0.35171187733434 -0.35171187733434 1063 5 0.15950636003622 0.15950636003622 1064 6 0.19396457215797 0.19396457215797 1065 7 0.19413607081386 0.19413607081386 1066 8 0.19423461783650 0.19423461783650 1067 9 0.40362443723587 0.40362443723587 1068 10 0.40363739998888 0.40363739998888 1069 11 0.40367357945421 0.40367357945421 1070 12 0.87965106310526 0.87965106310526 1071 13 1.42059388379560 1.42059388379560 1072 14 1.42066301712529 1.42066301712529 1073 15 1.42074293213998 1.42074293213998 1074 16 2.20050322594088 2.20050322594088 1075 1076*********************************************************** 1077*********************************************************** 1078 History of geometry optimization 1079*********************************************************** 1080*********************************************************** 1081 1082 MD_iter SD_scaling |Maximum force| Maximum step Utot 1083 (Hartree/Bohr) (Ang) (Hartree) 1084 1085 1 1.25981733 0.31797903 0.10583545 -8.09322525 1086 2 1.25981733 0.17984114 0.10583545 -8.16489521 1087 3 1.25981733 0.06874202 0.04582802 -8.19673030 1088 4 1.25981733 0.02010785 0.01340524 -8.20218798 1089 5 3.14954331 0.01470360 0.02450600 -8.20336964 1090 6 3.14954331 0.00705829 0.01176381 -8.20476972 1091 7 3.14954331 0.00468667 0.00781112 -8.20526651 1092 8 3.14954331 0.00274571 0.00043589 -8.20545665 1093 9 3.14954331 0.00240182 0.00206460 -8.20546872 1094 10 3.14954331 0.00187240 0.00825634 -8.20551439 1095 11 3.14954331 0.00019107 0.00011937 -8.20558996 1096 12 3.14954331 0.00011957 0.00003389 -8.20559008 1097 13 3.14954331 0.00011342 0.00034614 -8.20559010 1098 14 3.14954331 0.00005573 0.00000000 -8.20559037 1099 1100*********************************************************** 1101*********************************************************** 1102 Mulliken populations 1103*********************************************************** 1104*********************************************************** 1105 1106 Total spin moment (muB) 0.000000000 1107 1108 Up spin Down spin Sum Diff 1109 1 C 2.169930596 2.169930596 4.339861192 0.000000000 1110 2 H 0.457519793 0.457519793 0.915039586 0.000000000 1111 3 H 0.457517951 0.457517951 0.915035902 0.000000000 1112 4 H 0.457517862 0.457517862 0.915035723 0.000000000 1113 5 H 0.457513798 0.457513798 0.915027597 0.000000000 1114 1115 Sum of MulP: up = 4.00000 down = 4.00000 1116 total= 8.00000 ideal(neutral)= 8.00000 1117 1118 1119 Decomposed Mulliken populations 1120 1121 1 C Up spin Down spin Sum Diff 1122 multiple 1123 s 0 0.579613839 0.579613839 1.159227677 0.000000000 1124 sum over m 0.579613839 0.579613839 1.159227677 0.000000000 1125 s 1 -0.004944589 -0.004944589 -0.009889179 0.000000000 1126 sum over m -0.004944589 -0.004944589 -0.009889179 0.000000000 1127 sum over m+mul 0.574669249 0.574669249 1.149338499 0.000000000 1128 px 0 0.540531897 0.540531897 1.081063795 0.000000000 1129 py 0 0.540518106 0.540518106 1.081036212 0.000000000 1130 pz 0 0.540532018 0.540532018 1.081064037 0.000000000 1131 sum over m 1.621582022 1.621582022 3.243164044 0.000000000 1132 px 1 -0.008772070 -0.008772070 -0.017544140 0.000000000 1133 py 1 -0.008775979 -0.008775979 -0.017551957 0.000000000 1134 pz 1 -0.008772627 -0.008772627 -0.017545253 0.000000000 1135 sum over m -0.026320675 -0.026320675 -0.052641350 0.000000000 1136 sum over m+mul 1.595261347 1.595261347 3.190522693 0.000000000 1137 1138 2 H Up spin Down spin Sum Diff 1139 multiple 1140 s 0 0.452707351 0.452707351 0.905414702 0.000000000 1141 sum over m 0.452707351 0.452707351 0.905414702 0.000000000 1142 s 1 0.004812442 0.004812442 0.009624885 0.000000000 1143 sum over m 0.004812442 0.004812442 0.009624885 0.000000000 1144 sum over m+mul 0.457519793 0.457519793 0.915039586 0.000000000 1145 1146 3 H Up spin Down spin Sum Diff 1147 multiple 1148 s 0 0.452704257 0.452704257 0.905408513 0.000000000 1149 sum over m 0.452704257 0.452704257 0.905408513 0.000000000 1150 s 1 0.004813694 0.004813694 0.009627389 0.000000000 1151 sum over m 0.004813694 0.004813694 0.009627389 0.000000000 1152 sum over m+mul 0.457517951 0.457517951 0.915035902 0.000000000 1153 1154 4 H Up spin Down spin Sum Diff 1155 multiple 1156 s 0 0.452704308 0.452704308 0.905408616 0.000000000 1157 sum over m 0.452704308 0.452704308 0.905408616 0.000000000 1158 s 1 0.004813554 0.004813554 0.009627107 0.000000000 1159 sum over m 0.004813554 0.004813554 0.009627107 0.000000000 1160 sum over m+mul 0.457517862 0.457517862 0.915035723 0.000000000 1161 1162 5 H Up spin Down spin Sum Diff 1163 multiple 1164 s 0 0.452697588 0.452697588 0.905395177 0.000000000 1165 sum over m 0.452697588 0.452697588 0.905395177 0.000000000 1166 s 1 0.004816210 0.004816210 0.009632420 0.000000000 1167 sum over m 0.004816210 0.004816210 0.009632420 0.000000000 1168 sum over m+mul 0.457513798 0.457513798 0.915027597 0.000000000 1169 1170*********************************************************** 1171*********************************************************** 1172 Dipole moment (Debye) 1173*********************************************************** 1174*********************************************************** 1175 1176 Absolute D 0.00003353 1177 1178 Dx Dy Dz 1179 Total 0.00002939 -0.00000241 -0.00001595 1180 Core 1.53542576 -0.00155682 -2.30455187 1181 Electron -1.53539636 0.00155440 2.30453592 1182 Back ground -0.00000000 0.00000000 0.00000000 1183 1184*********************************************************** 1185*********************************************************** 1186 xyz-coordinates (Ang) and forces (Hartree/Bohr) 1187*********************************************************** 1188*********************************************************** 1189 1190<coordinates.forces 1191 5 1192 1 C 0.03997 -0.00005 -0.05997 -0.000040931734 0.000011008292 0.000000726344 1193 2 H -0.85058 -0.63301 -0.06183 -0.000014176139 0.000022211941 0.000048829992 1194 3 H 0.03815 0.63339 -0.95016 0.000049656595 -0.000012523581 -0.000029609451 1195 4 H 0.03898 0.62856 0.83364 -0.000048695717 -0.000019853642 0.000029717283 1196 5 H 0.93321 -0.62908 -0.06156 0.000055733570 -0.000001811643 -0.000049951043 1197coordinates.forces> 1198 1199*********************************************************** 1200*********************************************************** 1201 Fractional coordinates of the final structure 1202*********************************************************** 1203*********************************************************** 1204 1205 1 C 0.00420702295714 0.99999465386123 0.99368830688184 1206 2 H 0.91048153663412 0.92597652764564 0.99349269899686 1207 3 H 0.00401517168049 0.07406766823207 0.90000161444259 1208 4 H 0.00410290000083 0.07350296280568 0.08773564733706 1209 5 H 0.09821536344458 0.92643632391248 0.99352125055325 1210 1211*********************************************************** 1212*********************************************************** 1213 Computational Time (second) 1214*********************************************************** 1215*********************************************************** 1216 1217 Elapsed.Time. 21.269 1218 1219 Min_ID Min_Time Max_ID Max_Time 1220 Total Computational Time = 15 21.218 0 21.269 1221 readfile = 15 4.605 6 4.607 1222 truncation = 0 0.000 0 0.000 1223 MD_pac = 0 0.014 13 0.015 1224 OutData = 7 0.000 0 0.050 1225 DFT = 1 15.832 12 15.915 1226 1227*** In DFT *** 1228 1229 Set_OLP_Kin = 9 0.952 1 1.140 1230 Set_Nonlocal = 1 0.703 9 0.973 1231 Set_ProExpn_VNA = 1 2.264 14 2.349 1232 Set_Hamiltonian = 4 4.891 9 4.892 1233 Poisson = 14 0.438 7 0.440 1234 Diagonalization = 6 0.127 15 0.142 1235 Mixing_DM = 0 0.021 15 0.021 1236 Force = 2 1.832 11 1.832 1237 Total_Energy = 8 1.423 0 1.476 1238 Set_Aden_Grid = 14 0.100 1 0.245 1239 Set_Orbitals_Grid = 15 0.000 1 0.823 1240 Set_Density_Grid = 15 0.937 6 1.785 1241 RestartFileDFT = 12 0.079 15 0.722 1242 Mulliken_Charge = 5 0.014 6 0.015 1243 FFT(2D)_Density = 0 0.000 0 0.000 1244 Others = 1 0.063 15 1.062 1245