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 16:18:01 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name NaCl_DIIS 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 2 26<Definition.of.Atomic.Species 27 Na Na9.0-s3p2 Na_PBE13 28 Cl Cl7.0-s3p2d2 Cl_PBE13 29Definition.of.Atomic.Species> 30 31# 32# Atoms 33# 34 35Atoms.Number 2 36Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 37<Atoms.SpeciesAndCoordinates # Unit=Ang. 38 1 Na 0.30000 0.00000 0.00000 4.5 4.5 39 2 Cl 2.81500 2.81500 2.81500 3.5 3.5 40Atoms.SpeciesAndCoordinates> 41Atoms.UnitVectors.Unit Ang # Ang|AU 42<Atoms.UnitVectors # unit=Ang. 43 0.00000 2.81500 2.81500 44 2.81500 0.00000 2.81500 45 2.81500 2.81500 0.00000 46Atoms.UnitVectors> 47 48# 49# SCF or Electronic System 50# 51 52scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW 53scf.SpinPolarization off # On|Off 54scf.ElectronicTemperature 300.0 # default=300 (K) 55scf.energycutoff 150.0 # default=150 (Ry) 56scf.maxIter 170 # default=40 57scf.EigenvalueSolver band # Recursion|Cluster|Band 58scf.Kgrid 5 5 5 # means 4x4x4 59scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay 60scf.Init.Mixing.Weight 0.010 # default=0.30 61scf.Min.Mixing.Weight 0.001 # default=0.001 62scf.Max.Mixing.Weight 0.200 # default=0.40 63scf.Mixing.History 12 # default=5 64scf.Mixing.StartPulay 12 # default=6 65scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 66 67# 68# MD or Geometry Optimization 69# 70 71MD.Type DIIS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 72MD.Opt.DIIS.History 3 # default=7 73MD.Opt.StartDIIS 8 # default=5 74MD.Opt.EveryDIIS 10000 # default=10 75MD.maxIter 200 # default=1 76MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 77 78 79*********************************************************** 80*********************************************************** 81 82 Required cutoff energy (Ryd) for 3D-grids = 150.0000 83 Used cutoff energy (Ryd) for 3D-grids = 150.6708, 150.6708, 150.6708 84 Num. of grids of a-, b-, and c-axes = 24, 24, 24 85 86 Num.Grid1. 24 87 Num.Grid2. 24 88 Num.Grid3. 24 89 90 91 Cell_Volume = 301.065991702130 (Bohr^3) 92 GridVol = 0.021778500557 (Bohr^3) 93 Cell vectors (bohr) of the grid cell (gtv) 94 gtv_a = 0.000000000000, 0.221649110744, 0.221649110744 95 gtv_b = 0.221649110744, 0.000000000000, 0.221649110744 96 gtv_c = 0.221649110744, 0.221649110744, 0.000000000000 97 |gtv_a| = 0.313459178502 98 |gtv_b| = 0.313459178502 99 |gtv_c| = 0.313459178502 100 101*********************************************************** 102*********************************************************** 103 104 105*********************************************************** 106*********************************************************** 107 SCF history at MD= 1 108*********************************************************** 109*********************************************************** 110 111 SCF= 1 NormRD= 1.000000000000 Uele= -14.206304285223 112 SCF= 2 NormRD= 0.256612012446 Uele= -14.204329881635 113 SCF= 3 NormRD= 0.251984228879 Uele= -14.202331047789 114 SCF= 4 NormRD= 0.169429597746 Uele= -14.166204824263 115 SCF= 5 NormRD= 0.119078603953 Uele= -14.145581212392 116 SCF= 6 NormRD= 0.088094490819 Uele= -14.134191400989 117 SCF= 7 NormRD= 0.068170083537 Uele= -14.128225777638 118 SCF= 8 NormRD= 0.054415843149 Uele= -14.125389349908 119 SCF= 9 NormRD= 0.044206661860 Uele= -14.124311228258 120 SCF= 10 NormRD= 0.036209644540 Uele= -14.124181189410 121 SCF= 11 NormRD= 0.029745113075 Uele= -14.124527425788 122 SCF= 12 NormRD= 0.024440053756 Uele= -14.125081085235 123 SCF= 13 NormRD= 0.001325092810 Uele= -14.130246631578 124 SCF= 14 NormRD= 0.000125586878 Uele= -14.129528199879 125 SCF= 15 NormRD= 0.000011810585 Uele= -14.129526620044 126 SCF= 16 NormRD= 0.000002241937 Uele= -14.129526702204 127 SCF= 17 NormRD= 0.000000508881 Uele= -14.129526458954 128 SCF= 18 NormRD= 0.000000047116 Uele= -14.129526774174 129 SCF= 19 NormRD= 0.000000002966 Uele= -14.129526738455 130 SCF= 20 NormRD= 0.000000000169 Uele= -14.129526735848 131 SCF= 21 NormRD= 0.000000000052 Uele= -14.129526735964 132 133******************************************************* 134 Total energy (Hartree) at MD = 1 135******************************************************* 136 137 Uele. -14.129526735964 138 139 Ukin. 37.079223424874 140 UH0. -721.984187579902 141 UH1. 0.009452443299 142 Una. -18.761445451734 143 Unl. -19.235731544092 144 Uxc0. -5.537231305729 145 Uxc1. -5.537231305729 146 Ucore. 671.199782791967 147 Uhub. 0.000000000000 148 Ucs. 0.000000000000 149 Uzs. 0.000000000000 150 Uzo. 0.000000000000 151 Uef. 0.000000000000 152 UvdW 0.000000000000 153 Utot. -62.767368527046 154 155 Note: 156 157 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 158 159 Uene: band energy 160 Ukin: kinetic energy 161 UH0: electric part of screened Coulomb energy 162 UH1: difference electron-electron Coulomb energy 163 Una: neutral atom potential energy 164 Unl: non-local potential energy 165 Uxc0: exchange-correlation energy for alpha spin 166 Uxc1: exchange-correlation energy for beta spin 167 Ucore: core-core Coulomb energy 168 Uhub: LDA+U energy 169 Ucs: constraint energy for spin orientation 170 Uzs: Zeeman term for spin magnetic moment 171 Uzo: Zeeman term for orbital magnetic moment 172 Uef: electric energy by electric field 173 UvdW: semi-empirical vdW energy 174 175 (see also PRB 72, 045121(2005) for the energy contributions) 176 177 178 179 Chemical potential (Hartree) -0.156250000000 180 181*********************************************************** 182*********************************************************** 183 SCF history at MD= 2 184*********************************************************** 185*********************************************************** 186 187 SCF= 1 NormRD= 1.000000000000 Uele= -14.129868966724 188 SCF= 2 NormRD= 0.003314925582 Uele= -14.130166454893 189 SCF= 3 NormRD= 0.002456025401 Uele= -14.130363053121 190 SCF= 4 NormRD= 0.000305425613 Uele= -14.130753637030 191 SCF= 5 NormRD= 0.000011485508 Uele= -14.130808036443 192 SCF= 6 NormRD= 0.000003918678 Uele= -14.130803232846 193 SCF= 7 NormRD= 0.000000617916 Uele= -14.130805072491 194 SCF= 8 NormRD= 0.000000020787 Uele= -14.130804954855 195 SCF= 9 NormRD= 0.000000003688 Uele= -14.130804919027 196 SCF= 10 NormRD= 0.000000000220 Uele= -14.130804924794 197 SCF= 11 NormRD= 0.000000000097 Uele= -14.130804924768 198 199******************************************************* 200 Total energy (Hartree) at MD = 2 201******************************************************* 202 203 Uele. -14.130804924768 204 205 Ukin. 37.076637645149 206 UH0. -721.912703277256 207 UH1. 0.009389290283 208 Una. -18.757525856788 209 Unl. -19.235758045179 210 Uxc0. -5.536935162731 211 Uxc1. -5.536935162731 212 Ucore. 671.125875917706 213 Uhub. 0.000000000000 214 Ucs. 0.000000000000 215 Uzs. 0.000000000000 216 Uzo. 0.000000000000 217 Uef. 0.000000000000 218 UvdW 0.000000000000 219 Utot. -62.767954651546 220 221 Note: 222 223 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 224 225 Uene: band energy 226 Ukin: kinetic energy 227 UH0: electric part of screened Coulomb energy 228 UH1: difference electron-electron Coulomb energy 229 Una: neutral atom potential energy 230 Unl: non-local potential energy 231 Uxc0: exchange-correlation energy for alpha spin 232 Uxc1: exchange-correlation energy for beta spin 233 Ucore: core-core Coulomb energy 234 Uhub: LDA+U energy 235 Ucs: constraint energy for spin orientation 236 Uzs: Zeeman term for spin magnetic moment 237 Uzo: Zeeman term for orbital magnetic moment 238 Uef: electric energy by electric field 239 UvdW: semi-empirical vdW energy 240 241 (see also PRB 72, 045121(2005) for the energy contributions) 242 243 244 245 Chemical potential (Hartree) -0.156250000000 246 247*********************************************************** 248*********************************************************** 249 SCF history at MD= 3 250*********************************************************** 251*********************************************************** 252 253 SCF= 1 NormRD= 1.000000000000 Uele= -14.131033713083 254 SCF= 2 NormRD= 0.002950653417 Uele= -14.131273788659 255 SCF= 3 NormRD= 0.002198912510 Uele= -14.131433237123 256 SCF= 4 NormRD= 0.000269738385 Uele= -14.131756257893 257 SCF= 5 NormRD= 0.000011456793 Uele= -14.131805192458 258 SCF= 6 NormRD= 0.000003582283 Uele= -14.131800585164 259 SCF= 7 NormRD= 0.000000512937 Uele= -14.131802293369 260 SCF= 8 NormRD= 0.000000021942 Uele= -14.131802251958 261 SCF= 9 NormRD= 0.000000003129 Uele= -14.131802212553 262 SCF= 10 NormRD= 0.000000000139 Uele= -14.131802217487 263 SCF= 11 NormRD= 0.000000000071 Uele= -14.131802217456 264 265******************************************************* 266 Total energy (Hartree) at MD = 3 267******************************************************* 268 269 Uele. -14.131802217456 270 271 Ukin. 37.074530054872 272 UH0. -721.850333008659 273 UH1. 0.009338447071 274 Una. -18.754384158691 275 Unl. -19.235730510837 276 Uxc0. -5.536683522492 277 Uxc1. -5.536683522492 278 Ucore. 671.061560782503 279 Uhub. 0.000000000000 280 Ucs. 0.000000000000 281 Uzs. 0.000000000000 282 Uzo. 0.000000000000 283 Uef. 0.000000000000 284 UvdW 0.000000000000 285 Utot. -62.768385438726 286 287 Note: 288 289 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 290 291 Uene: band energy 292 Ukin: kinetic energy 293 UH0: electric part of screened Coulomb energy 294 UH1: difference electron-electron Coulomb energy 295 Una: neutral atom potential energy 296 Unl: non-local potential energy 297 Uxc0: exchange-correlation energy for alpha spin 298 Uxc1: exchange-correlation energy for beta spin 299 Ucore: core-core Coulomb energy 300 Uhub: LDA+U energy 301 Ucs: constraint energy for spin orientation 302 Uzs: Zeeman term for spin magnetic moment 303 Uzo: Zeeman term for orbital magnetic moment 304 Uef: electric energy by electric field 305 UvdW: semi-empirical vdW energy 306 307 (see also PRB 72, 045121(2005) for the energy contributions) 308 309 310 311 Chemical potential (Hartree) -0.156250000000 312 313*********************************************************** 314*********************************************************** 315 SCF history at MD= 4 316*********************************************************** 317*********************************************************** 318 319 SCF= 1 NormRD= 1.000000000000 Uele= -14.132349280659 320 SCF= 2 NormRD= 0.000737202663 Uele= -14.132360909351 321 SCF= 3 NormRD= 0.000584238427 Uele= -14.132367691962 322 SCF= 4 NormRD= 0.000026618333 Uele= -14.132358856980 323 SCF= 5 NormRD= 0.000001527605 Uele= -14.132367101738 324 SCF= 6 NormRD= 0.000000490165 Uele= -14.132368990561 325 SCF= 7 NormRD= 0.000000069622 Uele= -14.132369101757 326 SCF= 8 NormRD= 0.000000036445 Uele= -14.132369129315 327 SCF= 9 NormRD= 0.000000000667 Uele= -14.132369118732 328 SCF= 10 NormRD= 0.000000000150 Uele= -14.132369119824 329 SCF= 11 NormRD= 0.000000000006 Uele= -14.132369119635 330 331******************************************************* 332 Total energy (Hartree) at MD = 4 333******************************************************* 334 335 Uele. -14.132369119635 336 337 Ukin. 37.072677781780 338 UH0. -721.797351713695 339 UH1. 0.009298356157 340 Una. -18.751884570914 341 Unl. -19.235557407274 342 Uxc0. -5.536464489471 343 Uxc1. -5.536464489471 344 Ucore. 671.007047201404 345 Uhub. 0.000000000000 346 Ucs. 0.000000000000 347 Uzs. 0.000000000000 348 Uzo. 0.000000000000 349 Uef. 0.000000000000 350 UvdW 0.000000000000 351 Utot. -62.768699331484 352 353 Note: 354 355 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 356 357 Uene: band energy 358 Ukin: kinetic energy 359 UH0: electric part of screened Coulomb energy 360 UH1: difference electron-electron Coulomb energy 361 Una: neutral atom potential energy 362 Unl: non-local potential energy 363 Uxc0: exchange-correlation energy for alpha spin 364 Uxc1: exchange-correlation energy for beta spin 365 Ucore: core-core Coulomb energy 366 Uhub: LDA+U energy 367 Ucs: constraint energy for spin orientation 368 Uzs: Zeeman term for spin magnetic moment 369 Uzo: Zeeman term for orbital magnetic moment 370 Uef: electric energy by electric field 371 UvdW: semi-empirical vdW energy 372 373 (see also PRB 72, 045121(2005) for the energy contributions) 374 375 376 377 Chemical potential (Hartree) -0.156250000000 378 379*********************************************************** 380*********************************************************** 381 SCF history at MD= 5 382*********************************************************** 383*********************************************************** 384 385 SCF= 1 NormRD= 1.000000000000 Uele= -14.132646790891 386 SCF= 2 NormRD= 0.000128858582 Uele= -14.132660832346 387 SCF= 3 NormRD= 0.000101185526 Uele= -14.132671023489 388 SCF= 4 NormRD= 0.000012271954 Uele= -14.132698966342 389 SCF= 5 NormRD= 0.000001538173 Uele= -14.132701629851 390 SCF= 6 NormRD= 0.000000343656 Uele= -14.132700812696 391 SCF= 7 NormRD= 0.000000150909 Uele= -14.132700272341 392 SCF= 8 NormRD= 0.000000049471 Uele= -14.132700212474 393 SCF= 9 NormRD= 0.000000005056 Uele= -14.132700264089 394 SCF= 10 NormRD= 0.000000000128 Uele= -14.132700256792 395 SCF= 11 NormRD= 0.000000000044 Uele= -14.132700256701 396 397******************************************************* 398 Total energy (Hartree) at MD = 5 399******************************************************* 400 401 Uele. -14.132700256701 402 403 Ukin. 37.071035854134 404 UH0. -721.751980687119 405 UH1. 0.009266323860 406 Una. -18.749857205141 407 Unl. -19.235301781857 408 Uxc0. -5.536262085421 409 Uxc1. -5.536262085421 410 Ucore. 670.960449125068 411 Uhub. 0.000000000000 412 Ucs. 0.000000000000 413 Uzs. 0.000000000000 414 Uzo. 0.000000000000 415 Uef. 0.000000000000 416 UvdW 0.000000000000 417 Utot. -62.768912541899 418 419 Note: 420 421 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 422 423 Uene: band energy 424 Ukin: kinetic energy 425 UH0: electric part of screened Coulomb energy 426 UH1: difference electron-electron Coulomb energy 427 Una: neutral atom potential energy 428 Unl: non-local potential energy 429 Uxc0: exchange-correlation energy for alpha spin 430 Uxc1: exchange-correlation energy for beta spin 431 Ucore: core-core Coulomb energy 432 Uhub: LDA+U energy 433 Ucs: constraint energy for spin orientation 434 Uzs: Zeeman term for spin magnetic moment 435 Uzo: Zeeman term for orbital magnetic moment 436 Uef: electric energy by electric field 437 UvdW: semi-empirical vdW energy 438 439 (see also PRB 72, 045121(2005) for the energy contributions) 440 441 442 443 Chemical potential (Hartree) -0.156250000000 444 445*********************************************************** 446*********************************************************** 447 SCF history at MD= 6 448*********************************************************** 449*********************************************************** 450 451 SCF= 1 NormRD= 1.000000000000 Uele= -14.133260086894 452 SCF= 2 NormRD= 0.000377376405 Uele= -14.133201284377 453 SCF= 3 NormRD= 0.000295061850 Uele= -14.133156861633 454 SCF= 4 NormRD= 0.000039617004 Uele= -14.133018493232 455 SCF= 5 NormRD= 0.000005406608 Uele= -14.133025044476 456 SCF= 6 NormRD= 0.000000681448 Uele= -14.133024194254 457 SCF= 7 NormRD= 0.000000375315 Uele= -14.133024722234 458 SCF= 8 NormRD= 0.000000063494 Uele= -14.133025004684 459 SCF= 9 NormRD= 0.000000010247 Uele= -14.133024931003 460 SCF= 10 NormRD= 0.000000000483 Uele= -14.133024929628 461 SCF= 11 NormRD= 0.000000000151 Uele= -14.133024929365 462 463******************************************************* 464 Total energy (Hartree) at MD = 6 465******************************************************* 466 467 Uele. -14.133024929365 468 469 Ukin. 37.067764325778 470 UH0. -721.662999006828 471 UH1. 0.009209099920 472 Una. -18.746188542099 473 Unl. -19.234593098370 474 Uxc0. -5.535862686807 475 Uxc1. -5.535862686807 476 Ucore. 670.869282341481 477 Uhub. 0.000000000000 478 Ucs. 0.000000000000 479 Uzs. 0.000000000000 480 Uzo. 0.000000000000 481 Uef. 0.000000000000 482 UvdW 0.000000000000 483 Utot. -62.769250253731 484 485 Note: 486 487 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 488 489 Uene: band energy 490 Ukin: kinetic energy 491 UH0: electric part of screened Coulomb energy 492 UH1: difference electron-electron Coulomb energy 493 Una: neutral atom potential energy 494 Unl: non-local potential energy 495 Uxc0: exchange-correlation energy for alpha spin 496 Uxc1: exchange-correlation energy for beta spin 497 Ucore: core-core Coulomb energy 498 Uhub: LDA+U energy 499 Ucs: constraint energy for spin orientation 500 Uzs: Zeeman term for spin magnetic moment 501 Uzo: Zeeman term for orbital magnetic moment 502 Uef: electric energy by electric field 503 UvdW: semi-empirical vdW energy 504 505 (see also PRB 72, 045121(2005) for the energy contributions) 506 507 508 509 Chemical potential (Hartree) -0.156250000000 510 511*********************************************************** 512*********************************************************** 513 SCF history at MD= 7 514*********************************************************** 515*********************************************************** 516 517 SCF= 1 NormRD= 1.000000000000 Uele= -14.133264765747 518 SCF= 2 NormRD= 0.000140703831 Uele= -14.133239629115 519 SCF= 3 NormRD= 0.000109261774 Uele= -14.133220436755 520 SCF= 4 NormRD= 0.000012226055 Uele= -14.133160297066 521 SCF= 5 NormRD= 0.000002307541 Uele= -14.133165729733 522 SCF= 6 NormRD= 0.000000122518 Uele= -14.133163443678 523 SCF= 7 NormRD= 0.000000040658 Uele= -14.133163552701 524 SCF= 8 NormRD= 0.000000001814 Uele= -14.133163542618 525 SCF= 9 NormRD= 0.000000000124 Uele= -14.133163541954 526 527******************************************************* 528 Total energy (Hartree) at MD = 7 529******************************************************* 530 531 Uele. -14.133163541954 532 533 Ukin. 37.065434121586 534 UH0. -721.596046245755 535 UH1. 0.009170321029 536 Una. -18.743714690667 537 Unl. -19.234013290765 538 Uxc0. -5.535580076693 539 Uxc1. -5.535580076693 540 Ucore. 670.800872654911 541 Uhub. 0.000000000000 542 Ucs. 0.000000000000 543 Uzs. 0.000000000000 544 Uzo. 0.000000000000 545 Uef. 0.000000000000 546 UvdW 0.000000000000 547 Utot. -62.769457283046 548 549 Note: 550 551 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 552 553 Uene: band energy 554 Ukin: kinetic energy 555 UH0: electric part of screened Coulomb energy 556 UH1: difference electron-electron Coulomb energy 557 Una: neutral atom potential energy 558 Unl: non-local potential energy 559 Uxc0: exchange-correlation energy for alpha spin 560 Uxc1: exchange-correlation energy for beta spin 561 Ucore: core-core Coulomb energy 562 Uhub: LDA+U energy 563 Ucs: constraint energy for spin orientation 564 Uzs: Zeeman term for spin magnetic moment 565 Uzo: Zeeman term for orbital magnetic moment 566 Uef: electric energy by electric field 567 UvdW: semi-empirical vdW energy 568 569 (see also PRB 72, 045121(2005) for the energy contributions) 570 571 572 573 Chemical potential (Hartree) -0.156250000000 574 575*********************************************************** 576*********************************************************** 577 SCF history at MD= 8 578*********************************************************** 579*********************************************************** 580 581 SCF= 1 NormRD= 1.000000000000 Uele= -14.133390085240 582 SCF= 2 NormRD= 0.000162898378 Uele= -14.133375158848 583 SCF= 3 NormRD= 0.000125805916 Uele= -14.133364001379 584 SCF= 4 NormRD= 0.000019175880 Uele= -14.133332411597 585 SCF= 5 NormRD= 0.000001136586 Uele= -14.133335234677 586 SCF= 6 NormRD= 0.000000174049 Uele= -14.133333317430 587 SCF= 7 NormRD= 0.000000124457 Uele= -14.133333472896 588 SCF= 8 NormRD= 0.000000005984 Uele= -14.133333426047 589 SCF= 9 NormRD= 0.000000001736 Uele= -14.133333418940 590 SCF= 10 NormRD= 0.000000000230 Uele= -14.133333420096 591 SCF= 11 NormRD= 0.000000000009 Uele= -14.133333420152 592 593******************************************************* 594 Total energy (Hartree) at MD = 8 595******************************************************* 596 597 Uele. -14.133333420152 598 599 Ukin. 37.063751230184 600 UH0. -721.542321815040 601 UH1. 0.009141783204 602 Una. -18.741919410316 603 Unl. -19.233598292490 604 Uxc0. -5.535373472527 605 Uxc1. -5.535373472527 606 Ucore. 670.746091814953 607 Uhub. 0.000000000000 608 Ucs. 0.000000000000 609 Uzs. 0.000000000000 610 Uzo. 0.000000000000 611 Uef. 0.000000000000 612 UvdW 0.000000000000 613 Utot. -62.769601634559 614 615 Note: 616 617 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 618 619 Uene: band energy 620 Ukin: kinetic energy 621 UH0: electric part of screened Coulomb energy 622 UH1: difference electron-electron Coulomb energy 623 Una: neutral atom potential energy 624 Unl: non-local potential energy 625 Uxc0: exchange-correlation energy for alpha spin 626 Uxc1: exchange-correlation energy for beta spin 627 Ucore: core-core Coulomb energy 628 Uhub: LDA+U energy 629 Ucs: constraint energy for spin orientation 630 Uzs: Zeeman term for spin magnetic moment 631 Uzo: Zeeman term for orbital magnetic moment 632 Uef: electric energy by electric field 633 UvdW: semi-empirical vdW energy 634 635 (see also PRB 72, 045121(2005) for the energy contributions) 636 637 638 639 Chemical potential (Hartree) -0.156250000000 640 641*********************************************************** 642*********************************************************** 643 SCF history at MD= 9 644*********************************************************** 645*********************************************************** 646 647 SCF= 1 NormRD= 1.000000000000 Uele= -14.133356985258 648 SCF= 2 NormRD= 0.000023744354 Uele= -14.133356325315 649 SCF= 3 NormRD= 0.000018696313 Uele= -14.133355829181 650 SCF= 4 NormRD= 0.000004192561 Uele= -14.133354324501 651 SCF= 5 NormRD= 0.000000198188 Uele= -14.133354496561 652 SCF= 6 NormRD= 0.000000053574 Uele= -14.133354440370 653 SCF= 7 NormRD= 0.000000013496 Uele= -14.133354456666 654 SCF= 8 NormRD= 0.000000001044 Uele= -14.133354467651 655 SCF= 9 NormRD= 0.000000000100 Uele= -14.133354466152 656 SCF= 10 NormRD= 0.000000000072 Uele= -14.133354466273 657 658******************************************************* 659 Total energy (Hartree) at MD = 9 660******************************************************* 661 662 Uele. -14.133354466273 663 664 Ukin. 37.063643808889 665 UH0. -721.538497158253 666 UH1. 0.009139831925 667 Una. -18.741798201849 668 Unl. -19.233575835734 669 Uxc0. -5.535360804855 670 Uxc1. -5.535360804855 671 Ucore. 670.742195707910 672 Uhub. 0.000000000000 673 Ucs. 0.000000000000 674 Uzs. 0.000000000000 675 Uzo. 0.000000000000 676 Uef. 0.000000000000 677 UvdW 0.000000000000 678 Utot. -62.769613456822 679 680 Note: 681 682 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 683 684 Uene: band energy 685 Ukin: kinetic energy 686 UH0: electric part of screened Coulomb energy 687 UH1: difference electron-electron Coulomb energy 688 Una: neutral atom potential energy 689 Unl: non-local potential energy 690 Uxc0: exchange-correlation energy for alpha spin 691 Uxc1: exchange-correlation energy for beta spin 692 Ucore: core-core Coulomb energy 693 Uhub: LDA+U energy 694 Ucs: constraint energy for spin orientation 695 Uzs: Zeeman term for spin magnetic moment 696 Uzo: Zeeman term for orbital magnetic moment 697 Uef: electric energy by electric field 698 UvdW: semi-empirical vdW energy 699 700 (see also PRB 72, 045121(2005) for the energy contributions) 701 702 703 704 Chemical potential (Hartree) -0.156250000000 705 706*********************************************************** 707*********************************************************** 708 SCF history at MD=10 709*********************************************************** 710*********************************************************** 711 712 SCF= 1 NormRD= 1.000000000000 Uele= -14.132126033823 713 SCF= 2 NormRD= 0.021606765594 Uele= -14.132747196672 714 SCF= 3 NormRD= 0.016534117788 Uele= -14.133216898247 715 SCF= 4 NormRD= 0.003396497445 Uele= -14.134544715528 716 SCF= 5 NormRD= 0.000087102266 Uele= -14.134642300375 717 SCF= 6 NormRD= 0.000028507110 Uele= -14.134661848576 718 SCF= 7 NormRD= 0.000003651601 Uele= -14.134643359773 719 SCF= 8 NormRD= 0.000000248004 Uele= -14.134641913669 720 SCF= 9 NormRD= 0.000000022238 Uele= -14.134642197299 721 SCF= 10 NormRD= 0.000000010321 Uele= -14.134642196972 722 723******************************************************* 724 Total energy (Hartree) at MD =10 725******************************************************* 726 727 Uele. -14.134642196972 728 729 Ukin. 37.056569929543 730 UH0. -725.113162736751 731 UH1. 0.009016702123 732 Una. -18.734015698291 733 Unl. -19.231897503622 734 Uxc0. -5.534500373219 735 Uxc1. -5.534500373219 736 Ucore. 674.312220514317 737 Uhub. 0.000000000000 738 Ucs. 0.000000000000 739 Uzs. 0.000000000000 740 Uzo. 0.000000000000 741 Uef. 0.000000000000 742 UvdW 0.000000000000 743 Utot. -62.770269539120 744 745 Note: 746 747 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 748 749 Uene: band energy 750 Ukin: kinetic energy 751 UH0: electric part of screened Coulomb energy 752 UH1: difference electron-electron Coulomb energy 753 Una: neutral atom potential energy 754 Unl: non-local potential energy 755 Uxc0: exchange-correlation energy for alpha spin 756 Uxc1: exchange-correlation energy for beta spin 757 Ucore: core-core Coulomb energy 758 Uhub: LDA+U energy 759 Ucs: constraint energy for spin orientation 760 Uzs: Zeeman term for spin magnetic moment 761 Uzo: Zeeman term for orbital magnetic moment 762 Uef: electric energy by electric field 763 UvdW: semi-empirical vdW energy 764 765 (see also PRB 72, 045121(2005) for the energy contributions) 766 767 768 769 Chemical potential (Hartree) -0.156250000000 770 771*********************************************************** 772*********************************************************** 773 SCF history at MD=11 774*********************************************************** 775*********************************************************** 776 777 SCF= 1 NormRD= 1.000000000000 Uele= -14.134916700446 778 SCF= 2 NormRD= 0.016276074037 Uele= -14.134854872175 779 SCF= 3 NormRD= 0.012470254487 Uele= -14.134823450130 780 SCF= 4 NormRD= 0.002569656918 Uele= -14.134798327655 781 SCF= 5 NormRD= 0.000065017635 Uele= -14.134761419731 782 SCF= 6 NormRD= 0.000020122302 Uele= -14.134774937000 783 SCF= 7 NormRD= 0.000000848578 Uele= -14.134764950505 784 SCF= 8 NormRD= 0.000000165680 Uele= -14.134764259692 785 SCF= 9 NormRD= 0.000000017385 Uele= -14.134764523213 786 SCF= 10 NormRD= 0.000000005112 Uele= -14.134764525563 787 SCF= 11 NormRD= 0.000000000119 Uele= -14.134764524955 788 789******************************************************* 790 Total energy (Hartree) at MD =11 791******************************************************* 792 793 Uele. -14.134764524955 794 795 Ukin. 37.054903126830 796 UH0. -772.246620263839 797 UH1. 0.008989946356 798 Una. -18.732452542473 799 Unl. -19.231385530380 800 Uxc0. -5.534283168795 801 Uxc1. -5.534283168795 802 Ucore. 721.444816918633 803 Uhub. 0.000000000000 804 Ucs. 0.000000000000 805 Uzs. 0.000000000000 806 Uzo. 0.000000000000 807 Uef. 0.000000000000 808 UvdW 0.000000000000 809 Utot. -62.770314682464 810 811 Note: 812 813 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 814 815 Uene: band energy 816 Ukin: kinetic energy 817 UH0: electric part of screened Coulomb energy 818 UH1: difference electron-electron Coulomb energy 819 Una: neutral atom potential energy 820 Unl: non-local potential energy 821 Uxc0: exchange-correlation energy for alpha spin 822 Uxc1: exchange-correlation energy for beta spin 823 Ucore: core-core Coulomb energy 824 Uhub: LDA+U energy 825 Ucs: constraint energy for spin orientation 826 Uzs: Zeeman term for spin magnetic moment 827 Uzo: Zeeman term for orbital magnetic moment 828 Uef: electric energy by electric field 829 UvdW: semi-empirical vdW energy 830 831 (see also PRB 72, 045121(2005) for the energy contributions) 832 833 834 835 Chemical potential (Hartree) -0.156250000000 836 837*********************************************************** 838*********************************************************** 839 SCF history at MD=12 840*********************************************************** 841*********************************************************** 842 843 SCF= 1 NormRD= 1.000000000000 Uele= -14.135676948888 844 SCF= 2 NormRD= 0.008474371720 Uele= -14.135331862933 845 SCF= 3 NormRD= 0.006763580426 Uele= -14.135124963570 846 SCF= 4 NormRD= 0.000681233925 Uele= -14.135000552344 847 SCF= 5 NormRD= 0.000057911881 Uele= -14.134646915553 848 SCF= 6 NormRD= 0.000006041472 Uele= -14.134684795408 849 SCF= 7 NormRD= 0.000001758012 Uele= -14.134676663417 850 SCF= 8 NormRD= 0.000000345160 Uele= -14.134676582856 851 SCF= 9 NormRD= 0.000000020576 Uele= -14.134676702496 852 SCF= 10 NormRD= 0.000000001323 Uele= -14.134676715127 853 SCF= 11 NormRD= 0.000000000054 Uele= -14.134676715575 854 855******************************************************* 856 Total energy (Hartree) at MD =12 857******************************************************* 858 859 Uele. -14.134676715575 860 861 Ukin. 37.055084515220 862 UH0. -752.571423230549 863 UH1. 0.008995784672 864 Una. -18.732769099048 865 Unl. -19.231356601175 866 Uxc0. -5.534306379426 867 Uxc1. -5.534306379426 868 Ucore. 701.769810382404 869 Uhub. 0.000000000000 870 Ucs. 0.000000000000 871 Uzs. 0.000000000000 872 Uzo. 0.000000000000 873 Uef. 0.000000000000 874 UvdW 0.000000000000 875 Utot. -62.770271007329 876 877 Note: 878 879 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 880 881 Uene: band energy 882 Ukin: kinetic energy 883 UH0: electric part of screened Coulomb energy 884 UH1: difference electron-electron Coulomb energy 885 Una: neutral atom potential energy 886 Unl: non-local potential energy 887 Uxc0: exchange-correlation energy for alpha spin 888 Uxc1: exchange-correlation energy for beta spin 889 Ucore: core-core Coulomb energy 890 Uhub: LDA+U energy 891 Ucs: constraint energy for spin orientation 892 Uzs: Zeeman term for spin magnetic moment 893 Uzo: Zeeman term for orbital magnetic moment 894 Uef: electric energy by electric field 895 UvdW: semi-empirical vdW energy 896 897 (see also PRB 72, 045121(2005) for the energy contributions) 898 899 900 901 Chemical potential (Hartree) -0.156250000000 902 903*********************************************************** 904*********************************************************** 905 SCF history at MD=13 906*********************************************************** 907*********************************************************** 908 909 SCF= 1 NormRD= 1.000000000000 Uele= -14.136358672453 910 SCF= 2 NormRD= 0.009894045481 Uele= -14.136127132467 911 SCF= 3 NormRD= 0.007479896596 Uele= -14.135962735108 912 SCF= 4 NormRD= 0.001088958776 Uele= -14.135531603453 913 SCF= 5 NormRD= 0.000036866979 Uele= -14.135498445978 914 SCF= 6 NormRD= 0.000008178118 Uele= -14.135502942784 915 SCF= 7 NormRD= 0.000001479869 Uele= -14.135500398330 916 SCF= 8 NormRD= 0.000000126066 Uele= -14.135502124108 917 SCF= 9 NormRD= 0.000000013014 Uele= -14.135501912747 918 SCF= 10 NormRD= 0.000000003107 Uele= -14.135501915835 919 SCF= 11 NormRD= 0.000000000041 Uele= -14.135501916290 920 921******************************************************* 922 Total energy (Hartree) at MD =13 923******************************************************* 924 925 Uele. -14.135501916290 926 927 Ukin. 37.055825116284 928 UH0. -768.310581483691 929 UH1. 0.008992063743 930 Una. -18.732718176326 931 Unl. -19.232041272562 932 Uxc0. -5.534425794490 933 Uxc1. -5.534425794490 934 Ucore. 717.508874935091 935 Uhub. 0.000000000000 936 Ucs. 0.000000000000 937 Uzs. 0.000000000000 938 Uzo. 0.000000000000 939 Uef. 0.000000000000 940 UvdW 0.000000000000 941 Utot. -62.770500406442 942 943 Note: 944 945 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 946 947 Uene: band energy 948 Ukin: kinetic energy 949 UH0: electric part of screened Coulomb energy 950 UH1: difference electron-electron Coulomb energy 951 Una: neutral atom potential energy 952 Unl: non-local potential energy 953 Uxc0: exchange-correlation energy for alpha spin 954 Uxc1: exchange-correlation energy for beta spin 955 Ucore: core-core Coulomb energy 956 Uhub: LDA+U energy 957 Ucs: constraint energy for spin orientation 958 Uzs: Zeeman term for spin magnetic moment 959 Uzo: Zeeman term for orbital magnetic moment 960 Uef: electric energy by electric field 961 UvdW: semi-empirical vdW energy 962 963 (see also PRB 72, 045121(2005) for the energy contributions) 964 965 966 967 Chemical potential (Hartree) -0.156250000000 968 969*********************************************************** 970*********************************************************** 971 SCF history at MD=14 972*********************************************************** 973*********************************************************** 974 975 SCF= 1 NormRD= 1.000000000000 Uele= -14.135638577632 976 SCF= 2 NormRD= 0.002417618332 Uele= -14.135751466179 977 SCF= 3 NormRD= 0.001910382715 Uele= -14.135839439541 978 SCF= 4 NormRD= 0.000061368977 Uele= -14.136139735546 979 SCF= 5 NormRD= 0.000013824979 Uele= -14.136095393656 980 SCF= 6 NormRD= 0.000000843236 Uele= -14.136109407482 981 SCF= 7 NormRD= 0.000000086320 Uele= -14.136108186305 982 SCF= 8 NormRD= 0.000000048702 Uele= -14.136108200479 983 SCF= 9 NormRD= 0.000000003414 Uele= -14.136108200702 984 985******************************************************* 986 Total energy (Hartree) at MD =14 987******************************************************* 988 989 Uele. -14.136108200702 990 991 Ukin. 37.057664963816 992 UH0. -721.185863006656 993 UH1. 0.009014345297 994 Una. -18.734230752040 995 Unl. -19.232749574470 996 Uxc0. -5.534665171911 997 Uxc1. -5.534665171911 998 Ucore. 670.385001009037 999 Uhub. 0.000000000000 1000 Ucs. 0.000000000000 1001 Uzs. 0.000000000000 1002 Uzo. 0.000000000000 1003 Uef. 0.000000000000 1004 UvdW 0.000000000000 1005 Utot. -62.770493358839 1006 1007 Note: 1008 1009 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1010 1011 Uene: band energy 1012 Ukin: kinetic energy 1013 UH0: electric part of screened Coulomb energy 1014 UH1: difference electron-electron Coulomb energy 1015 Una: neutral atom potential energy 1016 Unl: non-local potential energy 1017 Uxc0: exchange-correlation energy for alpha spin 1018 Uxc1: exchange-correlation energy for beta spin 1019 Ucore: core-core Coulomb energy 1020 Uhub: LDA+U energy 1021 Ucs: constraint energy for spin orientation 1022 Uzs: Zeeman term for spin magnetic moment 1023 Uzo: Zeeman term for orbital magnetic moment 1024 Uef: electric energy by electric field 1025 UvdW: semi-empirical vdW energy 1026 1027 (see also PRB 72, 045121(2005) for the energy contributions) 1028 1029 1030 1031 Chemical potential (Hartree) -0.156250000000 1032 1033*********************************************************** 1034*********************************************************** 1035 SCF history at MD=15 1036*********************************************************** 1037*********************************************************** 1038 1039 SCF= 1 NormRD= 1.000000000000 Uele= -14.136473631147 1040 SCF= 2 NormRD= 0.001371689686 Uele= -14.136369371600 1041 SCF= 3 NormRD= 0.001085411132 Uele= -14.136290562878 1042 SCF= 4 NormRD= 0.000029376790 Uele= -14.136045878268 1043 SCF= 5 NormRD= 0.000011668899 Uele= -14.136070412226 1044 SCF= 6 NormRD= 0.000000635155 Uele= -14.136060357528 1045 SCF= 7 NormRD= 0.000000049544 Uele= -14.136061326346 1046 SCF= 8 NormRD= 0.000000020287 Uele= -14.136061322692 1047 SCF= 9 NormRD= 0.000000001971 Uele= -14.136061323486 1048 1049******************************************************* 1050 Total energy (Hartree) at MD =15 1051******************************************************* 1052 1053 Uele. -14.136061323486 1054 1055 Ukin. 37.056081005395 1056 UH0. -772.246625395100 1057 UH1. 0.008988887222 1058 Una. -18.732609485602 1059 Unl. -19.232312539996 1060 Uxc0. -5.534467042669 1061 Uxc1. -5.534467042669 1062 Ucore. 721.444816924577 1063 Uhub. 0.000000000000 1064 Ucs. 0.000000000000 1065 Uzs. 0.000000000000 1066 Uzo. 0.000000000000 1067 Uef. 0.000000000000 1068 UvdW 0.000000000000 1069 Utot. -62.770594688843 1070 1071 Note: 1072 1073 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1074 1075 Uene: band energy 1076 Ukin: kinetic energy 1077 UH0: electric part of screened Coulomb energy 1078 UH1: difference electron-electron Coulomb energy 1079 Una: neutral atom potential energy 1080 Unl: non-local potential energy 1081 Uxc0: exchange-correlation energy for alpha spin 1082 Uxc1: exchange-correlation energy for beta spin 1083 Ucore: core-core Coulomb energy 1084 Uhub: LDA+U energy 1085 Ucs: constraint energy for spin orientation 1086 Uzs: Zeeman term for spin magnetic moment 1087 Uzo: Zeeman term for orbital magnetic moment 1088 Uef: electric energy by electric field 1089 UvdW: semi-empirical vdW energy 1090 1091 (see also PRB 72, 045121(2005) for the energy contributions) 1092 1093 1094 1095 Chemical potential (Hartree) -0.156250000000 1096 1097*********************************************************** 1098*********************************************************** 1099 SCF history at MD=16 1100*********************************************************** 1101*********************************************************** 1102 1103 SCF= 1 NormRD= 1.000000000000 Uele= -14.136569756729 1104 SCF= 2 NormRD= 0.000259373153 Uele= -14.136576426168 1105 SCF= 3 NormRD= 0.000205742398 Uele= -14.136580153657 1106 SCF= 4 NormRD= 0.000021744071 Uele= -14.136575859959 1107 SCF= 5 NormRD= 0.000001854596 Uele= -14.136586038694 1108 SCF= 6 NormRD= 0.000000164267 Uele= -14.136584855951 1109 SCF= 7 NormRD= 0.000000038050 Uele= -14.136585164870 1110 SCF= 8 NormRD= 0.000000015665 Uele= -14.136585140228 1111 SCF= 9 NormRD= 0.000000001712 Uele= -14.136585137196 1112 SCF= 10 NormRD= 0.000000000145 Uele= -14.136585136422 1113 1114******************************************************* 1115 Total energy (Hartree) at MD =16 1116******************************************************* 1117 1118 Uele. -14.136585136422 1119 1120 Ukin. 37.056530956141 1121 UH0. -772.246616790662 1122 UH1. 0.008988716403 1123 Una. -18.732697991580 1124 Unl. -19.232629461630 1125 Uxc0. -5.534529959393 1126 Uxc1. -5.534529959393 1127 Ucore. 721.444816933031 1128 Uhub. 0.000000000000 1129 Ucs. 0.000000000000 1130 Uzs. 0.000000000000 1131 Uzo. 0.000000000000 1132 Uef. 0.000000000000 1133 UvdW 0.000000000000 1134 Utot. -62.770667557083 1135 1136 Note: 1137 1138 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1139 1140 Uene: band energy 1141 Ukin: kinetic energy 1142 UH0: electric part of screened Coulomb energy 1143 UH1: difference electron-electron Coulomb energy 1144 Una: neutral atom potential energy 1145 Unl: non-local potential energy 1146 Uxc0: exchange-correlation energy for alpha spin 1147 Uxc1: exchange-correlation energy for beta spin 1148 Ucore: core-core Coulomb energy 1149 Uhub: LDA+U energy 1150 Ucs: constraint energy for spin orientation 1151 Uzs: Zeeman term for spin magnetic moment 1152 Uzo: Zeeman term for orbital magnetic moment 1153 Uef: electric energy by electric field 1154 UvdW: semi-empirical vdW energy 1155 1156 (see also PRB 72, 045121(2005) for the energy contributions) 1157 1158 1159 1160 Chemical potential (Hartree) -0.156250000000 1161 1162*********************************************************** 1163*********************************************************** 1164 SCF history at MD=17 1165*********************************************************** 1166*********************************************************** 1167 1168 SCF= 1 NormRD= 1.000000000000 Uele= -14.136376281397 1169 SCF= 2 NormRD= 0.000258804231 Uele= -14.136434827056 1170 SCF= 3 NormRD= 0.000206434036 Uele= -14.136477282498 1171 SCF= 4 NormRD= 0.000018468225 Uele= -14.136585010891 1172 SCF= 5 NormRD= 0.000003890447 Uele= -14.136595281151 1173 SCF= 6 NormRD= 0.000000230085 Uele= -14.136596288879 1174 SCF= 7 NormRD= 0.000000029141 Uele= -14.136595903380 1175 SCF= 8 NormRD= 0.000000009160 Uele= -14.136595894662 1176 SCF= 9 NormRD= 0.000000000238 Uele= -14.136595893659 1177 SCF= 10 NormRD= 0.000000000026 Uele= -14.136595893976 1178 1179******************************************************* 1180 Total energy (Hartree) at MD =17 1181******************************************************* 1182 1183 Uele. -14.136595893976 1184 1185 Ukin. 37.056497824324 1186 UH0. -772.246640986822 1187 UH1. 0.008988089364 1188 Una. -18.732660346844 1189 Unl. -19.232621090967 1190 Uxc0. -5.534526059308 1191 Uxc1. -5.534526059308 1192 Ucore. 721.444816921776 1193 Uhub. 0.000000000000 1194 Ucs. 0.000000000000 1195 Uzs. 0.000000000000 1196 Uzo. 0.000000000000 1197 Uef. 0.000000000000 1198 UvdW 0.000000000000 1199 Utot. -62.770671707785 1200 1201 Note: 1202 1203 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1204 1205 Uene: band energy 1206 Ukin: kinetic energy 1207 UH0: electric part of screened Coulomb energy 1208 UH1: difference electron-electron Coulomb energy 1209 Una: neutral atom potential energy 1210 Unl: non-local potential energy 1211 Uxc0: exchange-correlation energy for alpha spin 1212 Uxc1: exchange-correlation energy for beta spin 1213 Ucore: core-core Coulomb energy 1214 Uhub: LDA+U energy 1215 Ucs: constraint energy for spin orientation 1216 Uzs: Zeeman term for spin magnetic moment 1217 Uzo: Zeeman term for orbital magnetic moment 1218 Uef: electric energy by electric field 1219 UvdW: semi-empirical vdW energy 1220 1221 (see also PRB 72, 045121(2005) for the energy contributions) 1222 1223 1224 1225 Chemical potential (Hartree) -0.156250000000 1226 1227*********************************************************** 1228*********************************************************** 1229 SCF history at MD=18 1230*********************************************************** 1231*********************************************************** 1232 1233 SCF= 1 NormRD= 1.000000000000 Uele= -14.136787721710 1234 SCF= 2 NormRD= 0.000187503721 Uele= -14.136730639013 1235 SCF= 3 NormRD= 0.000146266603 Uele= -14.136688747081 1236 SCF= 4 NormRD= 0.000005884094 Uele= -14.136576023418 1237 SCF= 5 NormRD= 0.000003941994 Uele= -14.136572038404 1238 SCF= 6 NormRD= 0.000000067206 Uele= -14.136571899871 1239 SCF= 7 NormRD= 0.000000021382 Uele= -14.136571970342 1240 SCF= 8 NormRD= 0.000000006938 Uele= -14.136571981053 1241 SCF= 9 NormRD= 0.000000000376 Uele= -14.136571978634 1242 SCF= 10 NormRD= 0.000000000014 Uele= -14.136571978782 1243 1244******************************************************* 1245 Total energy (Hartree) at MD =18 1246******************************************************* 1247 1248 Uele. -14.136571978782 1249 1250 Ukin. 37.056486387967 1251 UH0. -772.246629981991 1252 UH1. 0.008988497414 1253 Una. -18.732673807940 1254 Unl. -19.232605098764 1255 Uxc0. -5.534522749863 1256 Uxc1. -5.534522749863 1257 Ucore. 721.444816924060 1258 Uhub. 0.000000000000 1259 Ucs. 0.000000000000 1260 Uzs. 0.000000000000 1261 Uzo. 0.000000000000 1262 Uef. 0.000000000000 1263 UvdW 0.000000000000 1264 Utot. -62.770662578980 1265 1266 Note: 1267 1268 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1269 1270 Uene: band energy 1271 Ukin: kinetic energy 1272 UH0: electric part of screened Coulomb energy 1273 UH1: difference electron-electron Coulomb energy 1274 Una: neutral atom potential energy 1275 Unl: non-local potential energy 1276 Uxc0: exchange-correlation energy for alpha spin 1277 Uxc1: exchange-correlation energy for beta spin 1278 Ucore: core-core Coulomb energy 1279 Uhub: LDA+U energy 1280 Ucs: constraint energy for spin orientation 1281 Uzs: Zeeman term for spin magnetic moment 1282 Uzo: Zeeman term for orbital magnetic moment 1283 Uef: electric energy by electric field 1284 UvdW: semi-empirical vdW energy 1285 1286 (see also PRB 72, 045121(2005) for the energy contributions) 1287 1288 1289 1290 Chemical potential (Hartree) -0.156250000000 1291 1292*********************************************************** 1293*********************************************************** 1294 SCF history at MD=19 1295*********************************************************** 1296*********************************************************** 1297 1298 SCF= 1 NormRD= 1.000000000000 Uele= -14.136624890799 1299 SCF= 2 NormRD= 0.000011614408 Uele= -14.136621212138 1300 SCF= 3 NormRD= 0.000008941459 Uele= -14.136618421877 1301 SCF= 4 NormRD= 0.000001941299 Uele= -14.136609514819 1302 SCF= 5 NormRD= 0.000000330910 Uele= -14.136610044729 1303 SCF= 6 NormRD= 0.000000014573 Uele= -14.136609813699 1304 SCF= 7 NormRD= 0.000000002441 Uele= -14.136609843318 1305 SCF= 8 NormRD= 0.000000001048 Uele= -14.136609840908 1306 SCF= 9 NormRD= 0.000000000275 Uele= -14.136609841441 1307 1308******************************************************* 1309 Total energy (Hartree) at MD =19 1310******************************************************* 1311 1312 Uele. -14.136609841441 1313 1314 Ukin. 37.056510511684 1315 UH0. -772.246640522560 1316 UH1. 0.008988094062 1317 Una. -18.732663278022 1318 Unl. -19.232629509139 1319 Uxc0. -5.534528528382 1320 Uxc1. -5.534528528382 1321 Ucore. 721.444816921783 1322 Uhub. 0.000000000000 1323 Ucs. 0.000000000000 1324 Uzs. 0.000000000000 1325 Uzo. 0.000000000000 1326 Uef. 0.000000000000 1327 UvdW 0.000000000000 1328 Utot. -62.770674838958 1329 1330 Note: 1331 1332 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1333 1334 Uene: band energy 1335 Ukin: kinetic energy 1336 UH0: electric part of screened Coulomb energy 1337 UH1: difference electron-electron Coulomb energy 1338 Una: neutral atom potential energy 1339 Unl: non-local potential energy 1340 Uxc0: exchange-correlation energy for alpha spin 1341 Uxc1: exchange-correlation energy for beta spin 1342 Ucore: core-core Coulomb energy 1343 Uhub: LDA+U energy 1344 Ucs: constraint energy for spin orientation 1345 Uzs: Zeeman term for spin magnetic moment 1346 Uzo: Zeeman term for orbital magnetic moment 1347 Uef: electric energy by electric field 1348 UvdW: semi-empirical vdW energy 1349 1350 (see also PRB 72, 045121(2005) for the energy contributions) 1351 1352 1353 1354 Chemical potential (Hartree) -0.156250000000 1355 1356*********************************************************** 1357*********************************************************** 1358 SCF history at MD=20 1359*********************************************************** 1360*********************************************************** 1361 1362 SCF= 1 NormRD= 1.000000000000 Uele= -14.136629656541 1363 SCF= 2 NormRD= 0.000015011410 Uele= -14.136624758476 1364 SCF= 3 NormRD= 0.000011513185 Uele= -14.136621048378 1365 SCF= 4 NormRD= 0.000001747063 Uele= -14.136609395659 1366 SCF= 5 NormRD= 0.000000423113 Uele= -14.136609993850 1367 SCF= 6 NormRD= 0.000000021364 Uele= -14.136609714781 1368 SCF= 7 NormRD= 0.000000004600 Uele= -14.136609743308 1369 SCF= 8 NormRD= 0.000000002820 Uele= -14.136609747284 1370 SCF= 9 NormRD= 0.000000000156 Uele= -14.136609745290 1371 SCF= 10 NormRD= 0.000000000008 Uele= -14.136609745296 1372 1373******************************************************* 1374 Total energy (Hartree) at MD =20 1375******************************************************* 1376 1377 Uele. -14.136609745296 1378 1379 Ukin. 37.056510911660 1380 UH0. -772.246640148160 1381 UH1. 0.008988119876 1382 Una. -18.732663816328 1383 Unl. -19.232629564179 1384 Uxc0. -5.534528645371 1385 Uxc1. -5.534528645371 1386 Ucore. 721.444816921796 1387 Uhub. 0.000000000000 1388 Ucs. 0.000000000000 1389 Uzs. 0.000000000000 1390 Uzo. 0.000000000000 1391 Uef. 0.000000000000 1392 UvdW 0.000000000000 1393 Utot. -62.770674866076 1394 1395 Note: 1396 1397 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1398 1399 Uene: band energy 1400 Ukin: kinetic energy 1401 UH0: electric part of screened Coulomb energy 1402 UH1: difference electron-electron Coulomb energy 1403 Una: neutral atom potential energy 1404 Unl: non-local potential energy 1405 Uxc0: exchange-correlation energy for alpha spin 1406 Uxc1: exchange-correlation energy for beta spin 1407 Ucore: core-core Coulomb energy 1408 Uhub: LDA+U energy 1409 Ucs: constraint energy for spin orientation 1410 Uzs: Zeeman term for spin magnetic moment 1411 Uzo: Zeeman term for orbital magnetic moment 1412 Uef: electric energy by electric field 1413 UvdW: semi-empirical vdW energy 1414 1415 (see also PRB 72, 045121(2005) for the energy contributions) 1416 1417 1418 1419 Chemical potential (Hartree) -0.156250000000 1420 1421*********************************************************** 1422*********************************************************** 1423 SCF history at MD=21 1424*********************************************************** 1425*********************************************************** 1426 1427 SCF= 1 NormRD= 1.000000000000 Uele= -14.136606589326 1428 SCF= 2 NormRD= 0.000007391237 Uele= -14.136607210194 1429 SCF= 3 NormRD= 0.000005877870 Uele= -14.136607639663 1430 SCF= 4 NormRD= 0.000001384932 Uele= -14.136608273650 1431 SCF= 5 NormRD= 0.000000073182 Uele= -14.136608657924 1432 SCF= 6 NormRD= 0.000000012037 Uele= -14.136608717144 1433 SCF= 7 NormRD= 0.000000006315 Uele= -14.136608721691 1434 SCF= 8 NormRD= 0.000000000440 Uele= -14.136608721583 1435 1436******************************************************* 1437 Total energy (Hartree) at MD =21 1438******************************************************* 1439 1440 Uele. -14.136608721583 1441 1442 Ukin. 37.056513025579 1443 UH0. -772.246638271892 1444 UH1. 0.008988175336 1445 Una. -18.732666141115 1446 Unl. -19.232630494843 1447 Uxc0. -5.534529199610 1448 Uxc1. -5.534529199610 1449 Ucore. 721.444816921937 1450 Uhub. 0.000000000000 1451 Ucs. 0.000000000000 1452 Uzs. 0.000000000000 1453 Uzo. 0.000000000000 1454 Uef. 0.000000000000 1455 UvdW 0.000000000000 1456 Utot. -62.770675184218 1457 1458 Note: 1459 1460 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1461 1462 Uene: band energy 1463 Ukin: kinetic energy 1464 UH0: electric part of screened Coulomb energy 1465 UH1: difference electron-electron Coulomb energy 1466 Una: neutral atom potential energy 1467 Unl: non-local potential energy 1468 Uxc0: exchange-correlation energy for alpha spin 1469 Uxc1: exchange-correlation energy for beta spin 1470 Ucore: core-core Coulomb energy 1471 Uhub: LDA+U energy 1472 Ucs: constraint energy for spin orientation 1473 Uzs: Zeeman term for spin magnetic moment 1474 Uzo: Zeeman term for orbital magnetic moment 1475 Uef: electric energy by electric field 1476 UvdW: semi-empirical vdW energy 1477 1478 (see also PRB 72, 045121(2005) for the energy contributions) 1479 1480 1481 1482 Chemical potential (Hartree) -0.156250000000 1483 1484*********************************************************** 1485*********************************************************** 1486 SCF history at MD=22 1487*********************************************************** 1488*********************************************************** 1489 1490 SCF= 1 NormRD= 1.000000000000 Uele= -14.136609345122 1491 SCF= 2 NormRD= 0.000007427144 Uele= -14.136609449687 1492 SCF= 3 NormRD= 0.000005898718 Uele= -14.136609514837 1493 SCF= 4 NormRD= 0.000001504958 Uele= -14.136609505675 1494 SCF= 5 NormRD= 0.000000076670 Uele= -14.136609610592 1495 SCF= 6 NormRD= 0.000000010371 Uele= -14.136609589275 1496 SCF= 7 NormRD= 0.000000004423 Uele= -14.136609586057 1497 SCF= 8 NormRD= 0.000000000612 Uele= -14.136609584094 1498 SCF= 9 NormRD= 0.000000000053 Uele= -14.136609584882 1499 1500******************************************************* 1501 Total energy (Hartree) at MD =22 1502******************************************************* 1503 1504 Uele. -14.136609584882 1505 1506 Ukin. 37.056510297518 1507 UH0. -772.246640529005 1508 UH1. 0.008988100254 1509 Una. -18.732663242052 1510 Unl. -19.232629343833 1511 Uxc0. -5.534528519787 1512 Uxc1. -5.534528519787 1513 Ucore. 721.444816921783 1514 Uhub. 0.000000000000 1515 Ucs. 0.000000000000 1516 Uzs. 0.000000000000 1517 Uzo. 0.000000000000 1518 Uef. 0.000000000000 1519 UvdW 0.000000000000 1520 Utot. -62.770674834908 1521 1522 Note: 1523 1524 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1525 1526 Uene: band energy 1527 Ukin: kinetic energy 1528 UH0: electric part of screened Coulomb energy 1529 UH1: difference electron-electron Coulomb energy 1530 Una: neutral atom potential energy 1531 Unl: non-local potential energy 1532 Uxc0: exchange-correlation energy for alpha spin 1533 Uxc1: exchange-correlation energy for beta spin 1534 Ucore: core-core Coulomb energy 1535 Uhub: LDA+U energy 1536 Ucs: constraint energy for spin orientation 1537 Uzs: Zeeman term for spin magnetic moment 1538 Uzo: Zeeman term for orbital magnetic moment 1539 Uef: electric energy by electric field 1540 UvdW: semi-empirical vdW energy 1541 1542 (see also PRB 72, 045121(2005) for the energy contributions) 1543 1544 1545 1546 Chemical potential (Hartree) -0.156250000000 1547 1548*********************************************************** 1549*********************************************************** 1550 SCF history at MD=23 1551*********************************************************** 1552*********************************************************** 1553 1554 SCF= 1 NormRD= 1.000000000000 Uele= -14.136605317074 1555 SCF= 2 NormRD= 0.000011301167 Uele= -14.136605314554 1556 SCF= 3 NormRD= 0.000008875778 Uele= -14.136605294255 1557 SCF= 4 NormRD= 0.000002468421 Uele= -14.136604951089 1558 SCF= 5 NormRD= 0.000000095243 Uele= -14.136605126595 1559 SCF= 6 NormRD= 0.000000026352 Uele= -14.136605166330 1560 SCF= 7 NormRD= 0.000000013895 Uele= -14.136605170539 1561 SCF= 8 NormRD= 0.000000001728 Uele= -14.136605182350 1562 SCF= 9 NormRD= 0.000000000219 Uele= -14.136605179532 1563 SCF= 10 NormRD= 0.000000000014 Uele= -14.136605179617 1564 1565******************************************************* 1566 Total energy (Hartree) at MD =23 1567******************************************************* 1568 1569 Uele. -14.136605179617 1570 1571 Ukin. 37.056506630697 1572 UH0. -772.246640691873 1573 UH1. 0.008988076089 1574 Una. -18.732662479538 1575 Unl. -19.232626868235 1576 Uxc0. -5.534528112990 1577 Uxc1. -5.534528112990 1578 Ucore. 721.444816921779 1579 Uhub. 0.000000000000 1580 Ucs. 0.000000000000 1581 Uzs. 0.000000000000 1582 Uzo. 0.000000000000 1583 Uef. 0.000000000000 1584 UvdW 0.000000000000 1585 Utot. -62.770674637062 1586 1587 Note: 1588 1589 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1590 1591 Uene: band energy 1592 Ukin: kinetic energy 1593 UH0: electric part of screened Coulomb energy 1594 UH1: difference electron-electron Coulomb energy 1595 Una: neutral atom potential energy 1596 Unl: non-local potential energy 1597 Uxc0: exchange-correlation energy for alpha spin 1598 Uxc1: exchange-correlation energy for beta spin 1599 Ucore: core-core Coulomb energy 1600 Uhub: LDA+U energy 1601 Ucs: constraint energy for spin orientation 1602 Uzs: Zeeman term for spin magnetic moment 1603 Uzo: Zeeman term for orbital magnetic moment 1604 Uef: electric energy by electric field 1605 UvdW: semi-empirical vdW energy 1606 1607 (see also PRB 72, 045121(2005) for the energy contributions) 1608 1609 1610 1611 Chemical potential (Hartree) -0.156250000000 1612 1613*********************************************************** 1614*********************************************************** 1615 Eigenvalues (Hartree) of SCF KS-eq. 1616*********************************************************** 1617*********************************************************** 1618 1619 Chemical Potential (Hatree) = -0.15625000000000 1620 Number of States = 16.00000000000000 1621 Eigenvalues 1622 Up-spin Down-spin 1623 1624 kloop=0 1625 k1= -0.40000 k2= -0.40000 k3= -0.40000 1626 1627 1 -2.10273945504541 -2.10273945504541 1628 2 -1.07442383196976 -1.07442383196976 1629 3 -1.07337379531618 -1.07337379531618 1630 4 -1.07337368683422 -1.07337368683422 1631 5 -0.75432362578614 -0.75432362578614 1632 6 -0.36618714347578 -0.36618714347578 1633 7 -0.30905637775456 -0.30905637775456 1634 8 -0.30905626887003 -0.30905626887003 1635 9 -0.02918058655864 -0.02918058655864 1636 10 0.08449813809198 0.08449813809198 1637 11 0.13814424532805 0.13814424532805 1638 12 0.13814589262670 0.13814589262670 1639 13 0.31610047756249 0.31610047756249 1640 14 0.31610057249648 0.31610057249648 1641 15 0.39273892838177 0.39273892838177 1642 16 0.59137434735626 0.59137434735626 1643 17 0.59137786252576 0.59137786252576 1644 18 0.72111277686429 0.72111277686429 1645 19 0.72111738710709 0.72111738710709 1646 20 0.72366147149781 0.72366147149781 1647 21 0.89169238946322 0.89169238946322 1648 22 1.06720880827244 1.06720880827244 1649 23 1.06721972637031 1.06721972637031 1650 24 1.23570780145476 1.23570780145476 1651 25 1.54227800615797 1.54227800615797 1652 26 2.02331940921157 2.02331940921157 1653 27 2.02333284614068 2.02333284614068 1654 28 2.54778581676318 2.54778581676318 1655 1656 kloop=1 1657 k1= -0.40000 k2= -0.40000 k3= -0.20000 1658 1659 1 -2.10274797637298 -2.10274797637298 1660 2 -1.07416930627134 -1.07416930627134 1661 3 -1.07349900657197 -1.07349900657197 1662 4 -1.07345403935338 -1.07345403935338 1663 5 -0.75458369953956 -0.75458369953956 1664 6 -0.35448160940085 -0.35448160940085 1665 7 -0.31847290725398 -0.31847290725398 1666 8 -0.31404227964703 -0.31404227964703 1667 9 -0.00712051357619 -0.00712051357619 1668 10 0.05376712751519 0.05376712751519 1669 11 0.08872756583397 0.08872756583397 1670 12 0.18397354514704 0.18397354514704 1671 13 0.25904970553702 0.25904970553702 1672 14 0.30276592941251 0.30276592941251 1673 15 0.38588111882692 0.38588111882692 1674 16 0.43839584016312 0.43839584016312 1675 17 0.50895650018048 0.50895650018048 1676 18 0.55297693718835 0.55297693718835 1677 19 0.62606310167590 0.62606310167590 1678 20 0.89119630842979 0.89119630842979 1679 21 0.89144645367092 0.89144645367092 1680 22 1.12419063798483 1.12419063798483 1681 23 1.14777423884847 1.14777423884847 1682 24 1.31237615168029 1.31237615168029 1683 25 1.45511662550787 1.45511662550787 1684 26 1.67679344377374 1.67679344377374 1685 27 1.98554572056948 1.98554572056948 1686 28 2.74335396184367 2.74335396184367 1687 1688 kloop=2 1689 k1= -0.40000 k2= -0.40000 k3= 0.00000 1690 1691 1 -2.10277964290922 -2.10277964290922 1692 2 -1.07399780860702 -1.07399780860702 1693 3 -1.07361199167603 -1.07361199167603 1694 4 -1.07351635251590 -1.07351635251590 1695 5 -0.75251746714040 -0.75251746714040 1696 6 -0.35828602868515 -0.35828602868515 1697 7 -0.32030689283376 -0.32030689283376 1698 8 -0.32022312067777 -0.32022312067777 1699 9 -0.01499167171158 -0.01499167171158 1700 10 0.01663270516220 0.01663270516220 1701 11 0.10085596666305 0.10085596666305 1702 12 0.24073969320602 0.24073969320602 1703 13 0.24209317899512 0.24209317899512 1704 14 0.27977449238582 0.27977449238582 1705 15 0.35604002002594 0.35604002002594 1706 16 0.35679831420169 0.35679831420169 1707 17 0.39957354985649 0.39957354985649 1708 18 0.58632908771409 0.58632908771409 1709 19 0.58774689113775 0.58774689113775 1710 20 0.96320988530031 0.96320988530031 1711 21 0.96368920892860 0.96368920892860 1712 22 1.13427819657964 1.13427819657964 1713 23 1.17582178192403 1.17582178192403 1714 24 1.46727229270999 1.46727229270999 1715 25 1.46760811052931 1.46760811052931 1716 26 1.67989851836807 1.67989851836807 1717 27 1.90773391567557 1.90773391567557 1718 28 2.84987273701505 2.84987273701505 1719 1720 kloop=3 1721 k1= -0.40000 k2= -0.40000 k3= 0.20000 1722 1723 1 -2.10273172822106 -2.10273172822106 1724 2 -1.07401497280226 -1.07401497280226 1725 3 -1.07382639809472 -1.07382639809472 1726 4 -1.07350806428429 -1.07350806428429 1727 5 -0.75098599080949 -0.75098599080949 1728 6 -0.35564136129208 -0.35564136129208 1729 7 -0.33599158198730 -0.33599158198730 1730 8 -0.31965423861007 -0.31965423861007 1731 9 0.00030276821384 0.00030276821384 1732 10 0.03251716131629 0.03251716131629 1733 11 0.09971363188467 0.09971363188467 1734 12 0.20989745756420 0.20989745756420 1735 13 0.27261976189869 0.27261976189869 1736 14 0.32692623371255 0.32692623371255 1737 15 0.35681467699081 0.35681467699081 1738 16 0.36679319227104 0.36679319227104 1739 17 0.39537870930798 0.39537870930798 1740 18 0.56944113971137 0.56944113971137 1741 19 0.64377509800236 0.64377509800236 1742 20 0.90320566158732 0.90320566158732 1743 21 0.97982212731739 0.97982212731739 1744 22 1.02678998879691 1.02678998879691 1745 23 1.19960839503217 1.19960839503217 1746 24 1.34629715360186 1.34629715360186 1747 25 1.50311815810751 1.50311815810751 1748 26 1.71383263826544 1.71383263826544 1749 27 1.91174184693369 1.91174184693369 1750 28 2.86640962288101 2.86640962288101 1751 1752 kloop=4 1753 k1= -0.40000 k2= -0.40000 k3= 0.40000 1754 1755 1 -2.10270653434028 -2.10270653434028 1756 2 -1.07435587322266 -1.07435587322266 1757 3 -1.07360585969645 -1.07360585969645 1758 4 -1.07342256037418 -1.07342256037418 1759 5 -0.75210945931197 -0.75210945931197 1760 6 -0.36223879337267 -0.36223879337267 1761 7 -0.32811956461495 -0.32811956461495 1762 8 -0.31289881233965 -0.31289881233965 1763 9 0.00665018325410 0.00665018325410 1764 10 0.06224703993647 0.06224703993647 1765 11 0.08909268298529 0.08909268298529 1766 12 0.16219947642126 0.16219947642126 1767 13 0.31055500005122 0.31055500005122 1768 14 0.33623588013650 0.33623588013650 1769 15 0.36545556478309 0.36545556478309 1770 16 0.45909856301760 0.45909856301760 1771 17 0.50819987872262 0.50819987872262 1772 18 0.60687999425987 0.60687999425987 1773 19 0.76285794897017 0.76285794897017 1774 20 0.84868509242187 0.84868509242187 1775 21 0.91858128524917 0.91858128524917 1776 22 0.92360213174510 0.92360213174510 1777 23 1.09278423936262 1.09278423936262 1778 24 1.28394540719005 1.28394540719005 1779 25 1.53396248756624 1.53396248756624 1780 26 1.59588272453907 1.59588272453907 1781 27 1.89117804279310 1.89117804279310 1782 28 2.52977370288335 2.52977370288335 1783 1784 kloop=5 1785 k1= -0.40000 k2= -0.20000 k3= -0.40000 1786 1787 1 -2.10274797626839 -2.10274797626839 1788 2 -1.07416938374943 -1.07416938374943 1789 3 -1.07349899914431 -1.07349899914431 1790 4 -1.07345396573189 -1.07345396573189 1791 5 -0.75458376673127 -0.75458376673127 1792 6 -0.35448164095629 -0.35448164095629 1793 7 -0.31847256704445 -0.31847256704445 1794 8 -0.31404208940974 -0.31404208940974 1795 9 -0.00712124643891 -0.00712124643891 1796 10 0.05376816162347 0.05376816162347 1797 11 0.08872869299321 0.08872869299321 1798 12 0.18397230389148 0.18397230389148 1799 13 0.25905056145981 0.25905056145981 1800 14 0.30276627800004 0.30276627800004 1801 15 0.38588250396317 0.38588250396317 1802 16 0.43839800362687 0.43839800362687 1803 17 0.50895865591141 0.50895865591141 1804 18 0.55297627806829 0.55297627806829 1805 19 0.62606560340104 0.62606560340104 1806 20 0.89119421717576 0.89119421717576 1807 21 0.89144297389239 0.89144297389239 1808 22 1.12418506631301 1.12418506631301 1809 23 1.14777362720069 1.14777362720069 1810 24 1.31236372400471 1.31236372400471 1811 25 1.45511814263734 1.45511814263734 1812 26 1.67678816838301 1.67678816838301 1813 27 1.98554758070706 1.98554758070706 1814 28 2.74335057959469 2.74335057959469 1815 1816 kloop=6 1817 k1= -0.40000 k2= -0.20000 k3= -0.20000 1818 1819 1 -2.10274897277260 -2.10274897277260 1820 2 -1.07406906976838 -1.07406906976838 1821 3 -1.07357935190778 -1.07357935190778 1822 4 -1.07335214946570 -1.07335214946570 1823 5 -0.75649979682567 -0.75649979682567 1824 6 -0.34787626515445 -0.34787626515445 1825 7 -0.32005094967326 -0.32005094967326 1826 8 -0.30645909170420 -0.30645909170420 1827 9 -0.02019830111483 -0.02019830111483 1828 10 0.06700953843699 0.06700953843699 1829 11 0.11041240614461 0.11041240614461 1830 12 0.19109839047796 0.19109839047796 1831 13 0.23498851287523 0.23498851287523 1832 14 0.31223987570195 0.31223987570195 1833 15 0.42118151957997 0.42118151957997 1834 16 0.46904605855142 0.46904605855142 1835 17 0.57300861887438 0.57300861887438 1836 18 0.66863431716248 0.66863431716248 1837 19 0.68056400356720 0.68056400356720 1838 20 0.71090030456955 0.71090030456955 1839 21 0.74009804994829 0.74009804994829 1840 22 1.00055013328776 1.00055013328776 1841 23 1.04774710461460 1.04774710461460 1842 24 1.26054622788123 1.26054622788123 1843 25 1.68587272942779 1.68587272942779 1844 26 1.94900771708982 1.94900771708982 1845 27 2.06312696175631 2.06312696175631 1846 28 2.98053249471672 2.98053249471672 1847 1848 kloop=7 1849 k1= -0.40000 k2= -0.20000 k3= 0.00000 1850 1851 1 -2.10274760774179 -2.10274760774179 1852 2 -1.07404927991687 -1.07404927991687 1853 3 -1.07358685183350 -1.07358685183350 1854 4 -1.07348153572431 -1.07348153572431 1855 5 -0.75457740396915 -0.75457740396915 1856 6 -0.35459729882596 -0.35459729882596 1857 7 -0.31843857545399 -0.31843857545399 1858 8 -0.31411670431107 -0.31411670431107 1859 9 -0.00636891264308 -0.00636891264308 1860 10 0.05316599895042 0.05316599895042 1861 11 0.08912398902026 0.08912398902026 1862 12 0.18299629758232 0.18299629758232 1863 13 0.25916196418509 0.25916196418509 1864 14 0.30242375819906 0.30242375819906 1865 15 0.38621787089830 0.38621787089830 1866 16 0.43745405054974 0.43745405054974 1867 17 0.50873611527681 0.50873611527681 1868 18 0.55345815940249 0.55345815940249 1869 19 0.62633262198122 0.62633262198122 1870 20 0.89078987390730 0.89078987390730 1871 21 0.89186357223612 0.89186357223612 1872 22 1.12423697700226 1.12423697700226 1873 23 1.14770034943237 1.14770034943237 1874 24 1.31312605011334 1.31312605011334 1875 25 1.45467199675927 1.45467199675927 1876 26 1.67790065982632 1.67790065982632 1877 27 1.98570895333647 1.98570895333647 1878 28 2.74353896009971 2.74353896009971 1879 1880 kloop=8 1881 k1= -0.40000 k2= -0.20000 k3= 0.20000 1882 1883 1 -2.10270694340201 -2.10270694340201 1884 2 -1.07397610175960 -1.07397610175960 1885 3 -1.07380471895171 -1.07380471895171 1886 4 -1.07361988274795 -1.07361988274795 1887 5 -0.75142255813921 -0.75142255813921 1888 6 -0.35308246600616 -0.35308246600616 1889 7 -0.33568747029541 -0.33568747029541 1890 8 -0.32162040961024 -0.32162040961024 1891 9 0.02698242650643 0.02698242650643 1892 10 0.05283639282634 0.05283639282634 1893 11 0.06288021451520 0.06288021451520 1894 12 0.18167644378160 0.18167644378160 1895 13 0.29913864603583 0.29913864603583 1896 14 0.34388672281387 0.34388672281387 1897 15 0.35105697286100 0.35105697286100 1898 16 0.38297439462889 0.38297439462889 1899 17 0.46379867766223 0.46379867766223 1900 18 0.57361852743225 0.57361852743225 1901 19 0.68957057082452 0.68957057082452 1902 20 0.73550401858551 0.73550401858551 1903 21 0.91079524427040 0.91079524427040 1904 22 1.03531060516189 1.03531060516189 1905 23 1.13654558585519 1.13654558585519 1906 24 1.41351401856553 1.41351401856553 1907 25 1.49409925000515 1.49409925000515 1908 26 1.84661791576724 1.84661791576724 1909 27 2.05170054846253 2.05170054846253 1910 28 2.85054244192876 2.85054244192876 1911 1912 kloop=9 1913 k1= -0.40000 k2= -0.20000 k3= 0.40000 1914 1915 1 -2.10270709605783 -2.10270709605783 1916 2 -1.07409868351912 -1.07409868351912 1917 3 -1.07374704829102 -1.07374704829102 1918 4 -1.07355796750826 -1.07355796750826 1919 5 -0.75142669918693 -0.75142669918693 1920 6 -0.35298858373995 -0.35298858373995 1921 7 -0.33568776762853 -0.33568776762853 1922 8 -0.32162680568610 -0.32162680568610 1923 9 0.02714432779926 0.02714432779926 1924 10 0.05278535540885 0.05278535540885 1925 11 0.06201688000537 0.06201688000537 1926 12 0.18246353923944 0.18246353923944 1927 13 0.29934317411888 0.29934317411888 1928 14 0.34393827300095 0.34393827300095 1929 15 0.35143083377369 0.35143083377369 1930 16 0.38288818003776 0.38288818003776 1931 17 0.46360801686731 0.46360801686731 1932 18 0.57369302963162 0.57369302963162 1933 19 0.69004165309795 0.69004165309795 1934 20 0.73533903278116 0.73533903278116 1935 21 0.91073656289754 0.91073656289754 1936 22 1.03535391668149 1.03535391668149 1937 23 1.13623227708696 1.13623227708696 1938 24 1.41326388275318 1.41326388275318 1939 25 1.49413786520510 1.49413786520510 1940 26 1.84690531984618 1.84690531984618 1941 27 2.05157561479933 2.05157561479933 1942 28 2.85060715017873 2.85060715017873 1943 1944 kloop=10 1945 k1= -0.40000 k2= -0.00000 k3= -0.40000 1946 1947 1 -2.10277964270424 -2.10277964270424 1948 2 -1.07399801027208 -1.07399801027208 1949 3 -1.07361185926487 -1.07361185926487 1950 4 -1.07351627970395 -1.07351627970395 1951 5 -0.75251753761623 -0.75251753761623 1952 6 -0.35828582572761 -0.35828582572761 1953 7 -0.32030678569049 -0.32030678569049 1954 8 -0.32022301160556 -0.32022301160556 1955 9 -0.01499148483927 -0.01499148483927 1956 10 0.01663310293978 0.01663310293978 1957 11 0.10085515979474 0.10085515979474 1958 12 0.24073866426183 0.24073866426183 1959 13 0.24209189742796 0.24209189742796 1960 14 0.27977472604513 0.27977472604513 1961 15 0.35604147565533 0.35604147565533 1962 16 0.35679970733623 0.35679970733623 1963 17 0.39957567505200 0.39957567505200 1964 18 0.58632860748932 0.58632860748932 1965 19 0.58774605974017 0.58774605974017 1966 20 0.96320959220439 0.96320959220439 1967 21 0.96368885212611 0.96368885212611 1968 22 1.13427923518863 1.13427923518863 1969 23 1.17581975100007 1.17581975100007 1970 24 1.46727528414672 1.46727528414672 1971 25 1.46761091827220 1.46761091827220 1972 26 1.67990775180765 1.67990775180765 1973 27 1.90773490017381 1.90773490017381 1974 28 2.84986860776981 2.84986860776981 1975 1976 kloop=11 1977 k1= -0.40000 k2= -0.00000 k3= -0.20000 1978 1979 1 -2.10274760764737 -2.10274760764737 1980 2 -1.07404936257834 -1.07404936257834 1981 3 -1.07358684387718 -1.07358684387718 1982 4 -1.07348145739000 -1.07348145739000 1983 5 -0.75457747099767 -0.75457747099767 1984 6 -0.35459733425775 -0.35459733425775 1985 7 -0.31843823162425 -0.31843823162425 1986 8 -0.31411651595463 -0.31411651595463 1987 9 -0.00636965018002 -0.00636965018002 1988 10 0.05316704302282 0.05316704302282 1989 11 0.08912509575377 0.08912509575377 1990 12 0.18299519196421 0.18299519196421 1991 13 0.25916272877581 0.25916272877581 1992 14 0.30242411720691 0.30242411720691 1993 15 0.38621922942030 0.38621922942030 1994 16 0.43745634424208 0.43745634424208 1995 17 0.50873824615321 0.50873824615321 1996 18 0.55345751620407 0.55345751620407 1997 19 0.62633510573892 0.62633510573892 1998 20 0.89078692844016 0.89078692844016 1999 21 0.89186095701724 0.89186095701724 2000 22 1.12423182926597 1.12423182926597 2001 23 1.14769984087494 1.14769984087494 2002 24 1.31311386733046 1.31311386733046 2003 25 1.45467485774223 1.45467485774223 2004 26 1.67789522687621 1.67789522687621 2005 27 1.98571116652770 1.98571116652770 2006 28 2.74353546657925 2.74353546657925 2007 2008 kloop=12 2009 k1= -0.40000 k2= -0.00000 k3= 0.00000 2010 2011 1 -2.10273899935276 -2.10273899935276 2012 2 -1.07426888516099 -1.07426888516099 2013 3 -1.07352035016549 -1.07352035016549 2014 4 -1.07337311683307 -1.07337311683307 2015 5 -0.75431079751666 -0.75431079751666 2016 6 -0.36638408237015 -0.36638408237015 2017 7 -0.30911552433009 -0.30911552433009 2018 8 -0.30908966144253 -0.30908966144253 2019 9 -0.02816074180376 -0.02816074180376 2020 10 0.08395801004127 0.08395801004127 2021 11 0.13683738286853 0.13683738286853 2022 12 0.13847024051847 0.13847024051847 2023 13 0.31570808988215 0.31570808988215 2024 14 0.31576561261559 0.31576561261559 2025 15 0.39287315712413 0.39287315712413 2026 16 0.58966746666553 0.58966746666553 2027 17 0.59119901271871 0.59119901271871 2028 18 0.72062389455151 0.72062389455151 2029 19 0.72123917318677 0.72123917318677 2030 20 0.72418131347937 0.72418131347937 2031 21 0.89475695251740 0.89475695251740 2032 22 1.06658577106446 1.06658577106446 2033 23 1.06778118438075 1.06778118438075 2034 24 1.23690954741927 1.23690954741927 2035 25 1.54403121376620 1.54403121376620 2036 26 2.02236757815957 2.02236757815957 2037 27 2.02375653258709 2.02375653258709 2038 28 2.54797479934852 2.54797479934852 2039 2040 kloop=13 2041 k1= -0.40000 k2= -0.00000 k3= 0.20000 2042 2043 1 -2.10270607866676 -2.10270607866676 2044 2 -1.07419812600863 -1.07419812600863 2045 3 -1.07367766729745 -1.07367766729745 2046 4 -1.07350108122540 -1.07350108122540 2047 5 -0.75209835830886 -0.75209835830886 2048 6 -0.36242179983993 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0.40000 2074 2075 1 -2.10273163928260 -2.10273163928260 2076 2 -1.07398471456933 -1.07398471456933 2077 3 -1.07375971105134 -1.07375971105134 2078 4 -1.07360315903494 -1.07360315903494 2079 5 -0.75098266873396 -0.75098266873396 2080 6 -0.35564063627011 -0.35564063627011 2081 7 -0.33600043212780 -0.33600043212780 2082 8 -0.31973192654800 -0.31973192654800 2083 9 0.00117431907679 0.00117431907679 2084 10 0.03193136793245 0.03193136793245 2085 11 0.09975009996730 0.09975009996730 2086 12 0.20881096016361 0.20881096016361 2087 13 0.27352478188575 0.27352478188575 2088 14 0.32663111426817 0.32663111426817 2089 15 0.35704884667351 0.35704884667351 2090 16 0.36604882529290 0.36604882529290 2091 17 0.39552424751609 0.39552424751609 2092 18 0.56986167938840 0.56986167938840 2093 19 0.64379561903579 0.64379561903579 2094 20 0.90262515288149 0.90262515288149 2095 21 0.98031971466225 0.98031971466225 2096 22 1.02688137084585 1.02688137084585 2097 23 1.19915171236588 1.19915171236588 2098 24 1.34679662153202 1.34679662153202 2099 25 1.50287296557254 1.50287296557254 2100 26 1.71357291401973 1.71357291401973 2101 27 1.91197220815293 1.91197220815293 2102 28 2.86643787699960 2.86643787699960 2103 2104 kloop=15 2105 k1= -0.40000 k2= 0.20000 k3= -0.40000 2106 2107 1 -2.10273172934363 -2.10273172934363 2108 2 -1.07401510726700 -1.07401510726700 2109 3 -1.07382633013705 -1.07382633013705 2110 4 -1.07350799378175 -1.07350799378175 2111 5 -0.75098599382283 -0.75098599382283 2112 6 -0.35564154373649 -0.35564154373649 2113 7 -0.33599125035730 -0.33599125035730 2114 8 -0.31965430481459 -0.31965430481459 2115 9 0.00030224645991 0.00030224645991 2116 10 0.03251664475353 0.03251664475353 2117 11 0.09971409418321 0.09971409418321 2118 12 0.20989818376137 0.20989818376137 2119 13 0.27261940186344 0.27261940186344 2120 14 0.32692621731878 0.32692621731878 2121 15 0.35681384145804 0.35681384145804 2122 16 0.36679148561256 0.36679148561256 2123 17 0.39537822787805 0.39537822787805 2124 18 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k2= 0.20000 k3= 0.20000 2202 2203 1 -2.10270585457222 -2.10270585457222 2204 2 -1.07421626617968 -1.07421626617968 2205 3 -1.07374033392136 -1.07374033392136 2206 4 -1.07342219134982 -1.07342219134982 2207 5 -0.75210106275905 -0.75210106275905 2208 6 -0.36242224768674 -0.36242224768674 2209 7 -0.32807527470947 -0.32807527470947 2210 8 -0.31292192576290 -0.31292192576290 2211 9 0.00747139339574 0.00747139339574 2212 10 0.06203731237731 0.06203731237731 2213 11 0.08825624762740 0.08825624762740 2214 12 0.16235991002828 0.16235991002828 2215 13 0.31030463170221 0.31030463170221 2216 14 0.33602935048996 0.33602935048996 2217 15 0.36533665260409 0.36533665260409 2218 16 0.45911720915945 0.45911720915945 2219 17 0.50808331282299 0.50808331282299 2220 18 0.60686962433563 0.60686962433563 2221 19 0.76230903841376 0.76230903841376 2222 20 0.84901014011332 0.84901014011332 2223 21 0.91925716160799 0.91925716160799 2224 22 0.92337451058813 0.92337451058813 2225 23 1.09242116650204 1.09242116650204 2226 24 1.28490819125375 1.28490819125375 2227 25 1.53418580347550 1.53418580347550 2228 26 1.59594948890032 1.59594948890032 2229 27 1.89249295859151 1.89249295859151 2230 28 2.52984028737585 2.52984028737585 2231 2232 kloop=19 2233 k1= -0.40000 k2= 0.20000 k3= 0.40000 2234 2235 1 -2.10270709631721 -2.10270709631721 2236 2 -1.07409792752669 -1.07409792752669 2237 3 -1.07374803534981 -1.07374803534981 2238 4 -1.07355774180143 -1.07355774180143 2239 5 -0.75142664425338 -0.75142664425338 2240 6 -0.35298852346217 -0.35298852346217 2241 7 -0.33568788008698 -0.33568788008698 2242 8 -0.32162709674854 -0.32162709674854 2243 9 0.02714368224456 0.02714368224456 2244 10 0.05278475898680 0.05278475898680 2245 11 0.06201826171062 0.06201826171062 2246 12 0.18246429807475 0.18246429807475 2247 13 0.29934401101565 0.29934401101565 2248 14 0.34393767243751 0.34393767243751 2249 15 0.35143095282992 0.35143095282992 2250 16 0.38288635908573 0.38288635908573 2251 17 0.46360629030545 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0.08909188288493 2278 12 0.16220037027532 0.16220037027532 2279 13 0.31055526173096 0.31055526173096 2280 14 0.33623619197530 0.33623619197530 2281 15 0.36545528174271 0.36545528174271 2282 16 0.45909626261549 0.45909626261549 2283 17 0.50819673721494 0.50819673721494 2284 18 0.60687748309283 0.60687748309283 2285 19 0.76286075182360 0.76286075182360 2286 20 0.84868727253708 0.84868727253708 2287 21 0.91857856268473 0.91857856268473 2288 22 0.92359455632490 0.92359455632490 2289 23 1.09277940213190 1.09277940213190 2290 24 1.28394442134515 1.28394442134515 2291 25 1.53397869613182 1.53397869613182 2292 26 1.59588193845597 1.59588193845597 2293 27 1.89118787567855 1.89118787567855 2294 28 2.52977663988473 2.52977663988473 2295 2296 kloop=21 2297 k1= -0.40000 k2= 0.40000 k3= -0.20000 2298 2299 1 -2.10270709586438 -2.10270709586438 2300 2 -1.07409853686838 -1.07409853686838 2301 3 -1.07374723018073 -1.07374723018073 2302 4 -1.07355793492647 -1.07355793492647 2303 5 -0.75142665641990 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kloop=22 2329 k1= -0.40000 k2= 0.40000 k3= 0.00000 2330 2331 1 -2.10273163816425 -2.10273163816425 2332 2 -1.07398451123391 -1.07398451123391 2333 3 -1.07375978689405 -1.07375978689405 2334 4 -1.07360329038369 -1.07360329038369 2335 5 -0.75098266546565 -0.75098266546565 2336 6 -0.35564045709326 -0.35564045709326 2337 7 -0.33600076730023 -0.33600076730023 2338 8 -0.31973185839915 -0.31973185839915 2339 9 0.00117486906319 0.00117486906319 2340 10 0.03193187668354 0.03193187668354 2341 11 0.09974964424301 0.09974964424301 2342 12 0.20881008632492 0.20881008632492 2343 13 0.27352518285713 0.27352518285713 2344 14 0.32663112009609 0.32663112009609 2345 15 0.35704966542745 0.35704966542745 2346 16 0.36605049239882 0.36605049239882 2347 17 0.39552475058114 0.39552475058114 2348 18 0.56986127596951 0.56986127596951 2349 19 0.64379733035771 0.64379733035771 2350 20 0.90262371693696 0.90262371693696 2351 21 0.98032009394349 0.98032009394349 2352 22 1.02687892963540 1.02687892963540 2353 23 1.19914579412788 1.19914579412788 2354 24 1.34679486319990 1.34679486319990 2355 25 1.50287849987428 1.50287849987428 2356 26 1.71357767393695 1.71357767393695 2357 27 1.91197550542663 1.91197550542663 2358 28 2.86643547073373 2.86643547073373 2359 2360 kloop=23 2361 k1= -0.40000 k2= 0.40000 k3= 0.20000 2362 2363 1 -2.10270709551380 -2.10270709551380 2364 2 -1.07409786251574 -1.07409786251574 2365 3 -1.07374803801974 -1.07374803801974 2366 4 -1.07355780582890 -1.07355780582890 2367 5 -0.75142666746276 -0.75142666746276 2368 6 -0.35298847332574 -0.35298847332574 2369 7 -0.33568810550981 -0.33568810550981 2370 8 -0.32162679116555 -0.32162679116555 2371 9 0.02714482535322 0.02714482535322 2372 10 0.05278572075491 0.05278572075491 2373 11 0.06201656456583 0.06201656456583 2374 12 0.18246357050046 0.18246357050046 2375 13 0.29934432473947 0.29934432473947 2376 14 0.34393792778649 0.34393792778649 2377 15 0.35143176136609 0.35143176136609 2378 16 0.38288873761283 0.38288873761283 2379 17 0.46360788489515 0.46360788489515 2380 18 0.57369479444314 0.57369479444314 2381 19 0.69004493815472 0.69004493815472 2382 20 0.73533660123038 0.73533660123038 2383 21 0.91072804269679 0.91072804269679 2384 22 1.03535467727113 1.03535467727113 2385 23 1.13622895800574 1.13622895800574 2386 24 1.41326210811700 1.41326210811700 2387 25 1.49414376319589 1.49414376319589 2388 26 1.84690071052139 1.84690071052139 2389 27 2.05158176246978 2.05158176246978 2390 28 2.85060751377644 2.85060751377644 2391 2392 kloop=24 2393 k1= -0.40000 k2= 0.40000 k3= 0.40000 2394 2395 1 -2.10270653402270 -2.10270653402270 2396 2 -1.07435568707781 -1.07435568707781 2397 3 -1.07360603154689 -1.07360603154689 2398 4 -1.07342257895908 -1.07342257895908 2399 5 -0.75210942320245 -0.75210942320245 2400 6 -0.36223862526107 -0.36223862526107 2401 7 -0.32811999309548 -0.32811999309548 2402 8 -0.31289882938542 -0.31289882938542 2403 9 0.00665083186956 0.00665083186956 2404 10 0.06224626572020 0.06224626572020 2405 11 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1.53451365808253 1.53451365808253 3348 26 1.59531702386343 1.59531702386343 3349 27 1.89297765082357 1.89297765082357 3350 28 2.52983005915733 2.52983005915733 3351 3352 kloop=54 3353 k1= 0.00000 k2= -0.40000 k3= 0.40000 3354 3355 1 -2.10273163999813 -2.10273163999813 3356 2 -1.07398604654362 -1.07398604654362 3357 3 -1.07375978986827 -1.07375978986827 3358 4 -1.07360174626040 -1.07360174626040 3359 5 -0.75098266970095 -0.75098266970095 3360 6 -0.35564079567462 -0.35564079567462 3361 7 -0.33600010830724 -0.33600010830724 3362 8 -0.31973201100072 -0.31973201100072 3363 9 0.00117383327709 0.00117383327709 3364 10 0.03193120753508 0.03193120753508 3365 11 0.09975031589344 0.09975031589344 3366 12 0.20881123415156 0.20881123415156 3367 13 0.27352511515704 0.27352511515704 3368 14 0.32663092412052 0.32663092412052 3369 15 0.35704843973034 0.35704843973034 3370 16 0.36604774488272 0.36604774488272 3371 17 0.39552424182932 0.39552424182932 3372 18 0.56986233824753 0.56986233824753 3373 19 0.64379563899322 0.64379563899322 3374 20 0.90262532768991 0.90262532768991 3375 21 0.98032114727810 0.98032114727810 3376 22 1.02688337888787 1.02688337888787 3377 23 1.19915133269002 1.19915133269002 3378 24 1.34680086415545 1.34680086415545 3379 25 1.50287204371870 1.50287204371870 3380 26 1.71356925691968 1.71356925691968 3381 27 1.91197097220057 1.91197097220057 3382 28 2.86643975431066 2.86643975431066 3383 3384 kloop=55 3385 k1= 0.00000 k2= -0.20000 k3= -0.40000 3386 3387 1 -2.10274760783941 -2.10274760783941 3388 2 -1.07405091947837 -1.07405091947837 3389 3 -1.07358534029093 -1.07358534029093 3390 4 -1.07348139987437 -1.07348139987437 3391 5 -0.75457745500777 -0.75457745500777 3392 6 -0.35459713059005 -0.35459713059005 3393 7 -0.31843843983009 -0.31843843983009 3394 8 -0.31411669598046 -0.31411669598046 3395 9 -0.00636935115588 -0.00636935115588 3396 10 0.05316625950040 0.05316625950040 3397 11 0.08912384942056 0.08912384942056 3398 12 0.18299580134898 0.18299580134898 3399 13 0.25916172094724 0.25916172094724 3400 14 0.30242382648975 0.30242382648975 3401 15 0.38621848888483 0.38621848888483 3402 16 0.43745421916943 0.43745421916943 3403 17 0.50873610521320 0.50873610521320 3404 18 0.55345821985629 0.55345821985629 3405 19 0.62633275434927 0.62633275434927 3406 20 0.89079063045504 0.89079063045504 3407 21 0.89186286983869 0.89186286983869 3408 22 1.12423536952669 1.12423536952669 3409 23 1.14770181985945 1.14770181985945 3410 24 1.31312387007926 1.31312387007926 3411 25 1.45466977969188 1.45466977969188 3412 26 1.67790799755110 1.67790799755110 3413 27 1.98570634308184 1.98570634308184 3414 28 2.74353919786031 2.74353919786031 3415 3416 kloop=56 3417 k1= 0.00000 k2= -0.20000 k3= -0.20000 3418 3419 1 -2.10279522508021 -2.10279522508021 3420 2 -1.07371698850185 -1.07371698850185 3421 3 -1.07348312683037 -1.07348312683037 3422 4 -1.07340393876468 -1.07340393876468 3423 5 -0.76030532206689 -0.76030532206689 3424 6 -0.32975711149427 -0.32975711149427 3425 7 -0.30853169307323 -0.30853169307323 3426 8 -0.30847240719984 -0.30847240719984 3427 9 -0.05387653468666 -0.05387653468666 3428 10 0.07184396499067 0.07184396499067 3429 11 0.15999310734222 0.15999310734222 3430 12 0.17803710420643 0.17803710420643 3431 13 0.17898008797545 0.17898008797545 3432 14 0.28838717923726 0.28838717923726 3433 15 0.47786842586663 0.47786842586663 3434 16 0.47889641128952 0.47889641128952 3435 17 0.48334251475959 0.48334251475959 3436 18 0.56505223942190 0.56505223942190 3437 19 0.61285156896285 0.61285156896285 3438 20 0.87544401247172 0.87544401247172 3439 21 0.87628674915695 0.87628674915695 3440 22 1.11001722916478 1.11001722916478 3441 23 1.11128185298924 1.11128185298924 3442 24 1.21274319697603 1.21274319697603 3443 25 1.25065883606507 1.25065883606507 3444 26 2.18980550278152 2.18980550278152 3445 27 2.47157042971599 2.47157042971599 3446 28 2.90511046457642 2.90511046457642 3447 3448 kloop=57 3449 k1= 0.00000 k2= -0.20000 k3= 0.00000 3450 3451 1 -2.10279679537495 -2.10279679537495 3452 2 -1.07370515622807 -1.07370515622807 3453 3 -1.07347276533891 -1.07347276533891 3454 4 -1.07333618700242 -1.07333618700242 3455 5 -0.76142892576092 -0.76142892576092 3456 6 -0.32986773150062 -0.32986773150062 3457 7 -0.30367791491535 -0.30367791491535 3458 8 -0.30363642877114 -0.30363642877114 3459 9 -0.06762046393873 -0.06762046393873 3460 10 0.09306223996457 0.09306223996457 3461 11 0.16252478758600 0.16252478758600 3462 12 0.16374910433103 0.16374910433103 3463 13 0.27829329607047 0.27829329607047 3464 14 0.27833447497701 0.27833447497701 3465 15 0.47132054999166 0.47132054999166 3466 16 0.51951771177928 0.51951771177928 3467 17 0.52188069442932 0.52188069442932 3468 18 0.64878252797339 0.64878252797339 3469 19 0.65110209733788 0.65110209733788 3470 20 0.65259393917404 0.65259393917404 3471 21 0.79397415005337 0.79397415005337 3472 22 0.81206573098229 0.81206573098229 3473 23 0.81286592242760 0.81286592242760 3474 24 1.27880313755957 1.27880313755957 3475 25 1.75018030556075 1.75018030556075 3476 26 1.75060451665454 1.75060451665454 3477 27 2.34649909258359 2.34649909258359 3478 28 2.65362337026246 2.65362337026246 3479 3480 kloop=58 3481 k1= 0.00000 k2= -0.20000 k3= 0.20000 3482 3483 1 -2.10274863677796 -2.10274863677796 3484 2 -1.07393849319360 -1.07393849319360 3485 3 -1.07363230713330 -1.07363230713330 3486 4 -1.07342475801234 -1.07342475801234 3487 5 -0.75649495498192 -0.75649495498192 3488 6 -0.34799422027583 -0.34799422027583 3489 7 -0.32005189589213 -0.32005189589213 3490 8 -0.30649236767294 -0.30649236767294 3491 9 -0.01990029207243 -0.01990029207243 3492 10 0.06713786016950 0.06713786016950 3493 11 0.11112320652476 0.11112320652476 3494 12 0.19009864102230 0.19009864102230 3495 13 0.23452365592095 0.23452365592095 3496 14 0.31193591086683 0.31193591086683 3497 15 0.42132482668782 0.42132482668782 3498 16 0.46909780326944 0.46909780326944 3499 17 0.57125611068987 0.57125611068987 3500 18 0.66774290431702 0.66774290431702 3501 19 0.68046898343471 0.68046898343471 3502 20 0.71168346709519 0.71168346709519 3503 21 0.74070756007606 0.74070756007606 3504 22 1.00076900477428 1.00076900477428 3505 23 1.04840763791398 1.04840763791398 3506 24 1.26086134774834 1.26086134774834 3507 25 1.68543498351341 1.68543498351341 3508 26 1.94829604286648 1.94829604286648 3509 27 2.06320893918365 2.06320893918365 3510 28 2.98051503260010 2.98051503260010 3511 3512 kloop=59 3513 k1= 0.00000 k2= -0.20000 k3= 0.40000 3514 3515 1 -2.10270607918816 -2.10270607918816 3516 2 -1.07419920108448 -1.07419920108448 3517 3 -1.07367764088242 -1.07367764088242 3518 4 -1.07350002829507 -1.07350002829507 3519 5 -0.75209835552131 -0.75209835552131 3520 6 -0.36242186381591 -0.36242186381591 3521 7 -0.32811487753279 -0.32811487753279 3522 8 -0.31295903981801 -0.31295903981801 3523 9 0.00774141692715 0.00774141692715 3524 10 0.06218617257095 0.06218617257095 3525 11 0.08888362702554 0.08888362702554 3526 12 0.16114196251724 0.16114196251724 3527 13 0.31015862451297 0.31015862451297 3528 14 0.33594280135677 0.33594280135677 3529 15 0.36546749999856 0.36546749999856 3530 16 0.45909095120788 0.45909095120788 3531 17 0.50723940403787 0.50723940403787 3532 18 0.60743871534236 0.60743871534236 3533 19 0.76195483547593 0.76195483547593 3534 20 0.84897317297647 0.84897317297647 3535 21 0.91817417544485 0.91817417544485 3536 22 0.92379553780168 0.92379553780168 3537 23 1.09339794983785 1.09339794983785 3538 24 1.28501800115671 1.28501800115671 3539 25 1.53451319879471 1.53451319879471 3540 26 1.59531698719582 1.59531698719582 3541 27 1.89297766260487 1.89297766260487 3542 28 2.52983004820083 2.52983004820083 3543 3544 kloop=60 3545 k1= 0.00000 k2= -0.00000 k3= -0.40000 3546 3547 1 -2.10273899981341 -2.10273899981341 3548 2 -1.07427002943153 -1.07427002943153 3549 3 -1.07351921766510 -1.07351921766510 3550 4 -1.07337309612005 -1.07337309612005 3551 5 -0.75431083961785 -0.75431083961785 3552 6 -0.36638385434870 -0.36638385434870 3553 7 -0.30911550458369 -0.30911550458369 3554 8 -0.30908971190371 -0.30908971190371 3555 9 -0.02816087413062 -0.02816087413062 3556 10 0.08395794681419 0.08395794681419 3557 11 0.13683682103725 0.13683682103725 3558 12 0.13846875040168 0.13846875040168 3559 13 0.31570830650838 0.31570830650838 3560 14 0.31576558094527 0.31576558094527 3561 15 0.39287342761844 0.39287342761844 3562 16 0.58966683908457 0.58966683908457 3563 17 0.59119792030427 0.59119792030427 3564 18 0.72062516504650 0.72062516504650 3565 19 0.72123853332597 0.72123853332597 3566 20 0.72418014992301 0.72418014992301 3567 21 0.89475810281690 0.89475810281690 3568 22 1.06658158477332 1.06658158477332 3569 23 1.06777268091744 1.06777268091744 3570 24 1.23691144801852 1.23691144801852 3571 25 1.54404266969590 1.54404266969590 3572 26 2.02237129471855 2.02237129471855 3573 27 2.02374315441608 2.02374315441608 3574 28 2.54797470747763 2.54797470747763 3575 3576 kloop=61 3577 k1= 0.00000 k2= -0.00000 k3= -0.20000 3578 3579 1 -2.10279679668134 -2.10279679668134 3580 2 -1.07370525293860 -1.07370525293860 3581 3 -1.07347258353565 -1.07347258353565 3582 4 -1.07333625723543 -1.07333625723543 3583 5 -0.76142907218021 -0.76142907218021 3584 6 -0.32986683031521 -0.32986683031521 3585 7 -0.30367781775516 -0.30367781775516 3586 8 -0.30363628161382 -0.30363628161382 3587 9 -0.06762168894980 -0.06762168894980 3588 10 0.09306324869601 0.09306324869601 3589 11 0.16252467728181 0.16252467728181 3590 12 0.16374910430226 0.16374910430226 3591 13 0.27829330020469 0.27829330020469 3592 14 0.27833355288556 0.27833355288556 3593 15 0.47132215964061 0.47132215964061 3594 16 0.51951733219820 0.51951733219820 3595 17 0.52188061431846 0.52188061431846 3596 18 0.64878242786317 0.64878242786317 3597 19 0.65110378975160 0.65110378975160 3598 20 0.65259508084747 0.65259508084747 3599 21 0.79397401986769 0.79397401986769 3600 22 0.81206688479824 0.81206688479824 3601 23 0.81286460540215 0.81286460540215 3602 24 1.27880274157633 1.27880274157633 3603 25 1.75018034392922 1.75018034392922 3604 26 1.75061110131935 1.75061110131935 3605 27 2.34651608608354 2.34651608608354 3606 28 2.65362853547337 2.65362853547337 3607 3608 kloop=62 3609 k1= 0.00000 k2= -0.00000 k3= 0.00000 3610 3611 1 -2.10283625920630 -2.10283625920630 3612 2 -1.07346696019828 -1.07346696019828 3613 3 -1.07329913080707 -1.07329913080707 3614 4 -1.07329902030786 -1.07329902030786 3615 5 -0.76553619572329 -0.76553619572329 3616 6 -0.29999930825935 -0.29999930825935 3617 7 -0.29994345140701 -0.29994345140701 3618 8 -0.29994334248920 -0.29994334248920 3619 9 -0.10781250752995 -0.10781250752995 3620 10 0.14538129715367 0.14538129715367 3621 11 0.14642679624774 0.14642679624774 3622 12 0.14642945570019 0.14642945570019 3623 13 0.28042273008863 0.28042273008863 3624 14 0.28042279958480 0.28042279958480 3625 15 0.62516962638408 0.62516962638408 3626 16 0.62856781660467 0.62856781660467 3627 17 0.62857049914408 0.62857049914408 3628 18 0.71947168324179 0.71947168324179 3629 19 0.72099661736616 0.72099661736616 3630 20 0.72099932125234 0.72099932125234 3631 21 0.79816871259317 0.79816871259317 3632 22 0.79903608611836 0.79903608611836 3633 23 0.79903732465793 0.79903732465793 3634 24 1.22661508606298 1.22661508606298 3635 25 1.70537624395942 1.70537624395942 3636 26 1.70537841232192 1.70537841232192 3637 27 2.59963819697516 2.59963819697516 3638 28 3.31805850674501 3.31805850674501 3639 3640*********************************************************** 3641*********************************************************** 3642 History of geometry optimization 3643*********************************************************** 3644*********************************************************** 3645 3646 MD_iter SD_scaling |Maximum force| Maximum step Utot 3647 (Hartree/Bohr) (Ang) (Hartree) 3648 3649 1 1.25981732 0.01797933 0.01198622 -62.76736853 3650 2 1.25981732 0.01539531 0.01026354 -62.76795465 3651 3 1.25981732 0.01235982 0.00823988 -62.76838544 3652 4 1.25981732 0.00986190 0.00657460 -62.76869933 3653 5 3.14954330 0.00874145 0.01456909 -62.76891254 3654 6 3.14954330 0.00760949 0.01268248 -62.76925025 3655 7 3.14954330 0.00680862 0.01134770 -62.76945728 3656 8 3.14954330 0.00615743 0.00097751 -62.76960163 3657 9 3.14954330 0.00613177 0.09212849 -62.76961346 3658 10 3.14954330 0.00447421 0.07002068 -62.77026954 3659 11 3.14954330 0.00610433 0.02374660 -62.77031468 3660 12 3.14954330 0.00650133 0.03949694 -62.77027101 3661 13 3.14954330 0.00527666 0.03729372 -62.77050041 3662 14 3.14954330 0.00434772 0.03529430 -62.77049336 3663 15 3.14954330 0.00362776 0.01536564 -62.77059469 3664 16 3.14954330 0.00054356 0.01559835 -62.77066756 3665 17 3.14954330 0.00106471 0.00725351 -62.77067171 3666 18 3.14954330 0.00182208 0.00455490 -62.77066258 3667 19 3.14954330 0.00013666 0.00051243 -62.77067484 3668 20 3.14954330 0.00013597 0.00202926 -62.77067487 3669 21 3.14954330 0.00016963 0.00245275 -62.77067518 3670 22 3.14954330 0.00012538 0.00293187 -62.77067483 3671 23 3.14954330 0.00007339 0.00000000 -62.77067464 3672 3673*********************************************************** 3674*********************************************************** 3675 Mulliken populations 3676*********************************************************** 3677*********************************************************** 3678 3679 Total spin moment (muB) 0.000000000 3680 3681 Up spin Down spin Sum Diff 3682 1 Na 4.230683929 4.230683929 8.461367857 0.000000000 3683 2 Cl 3.769316071 3.769316071 7.538632143 0.000000000 3684 3685 Sum of MulP: up = 8.00000 down = 8.00000 3686 total= 16.00000 ideal(neutral)= 16.00000 3687 3688 3689 Decomposed Mulliken populations 3690 3691 1 Na Up spin Down spin Sum Diff 3692 multiple 3693 s 0 1.002265843 1.002265843 2.004531686 0.000000000 3694 sum over m 1.002265843 1.002265843 2.004531686 0.000000000 3695 s 1 0.086119976 0.086119976 0.172239952 0.000000000 3696 sum over m 0.086119976 0.086119976 0.172239952 0.000000000 3697 s 2 0.001157992 0.001157992 0.002315984 0.000000000 3698 sum over m 0.001157992 0.001157992 0.002315984 0.000000000 3699 sum over m+mul 1.089543811 1.089543811 2.179087622 0.000000000 3700 px 0 1.000172073 1.000172073 2.000344147 0.000000000 3701 py 0 1.000172510 1.000172510 2.000345020 0.000000000 3702 pz 0 1.000172530 1.000172530 2.000345060 0.000000000 3703 sum over m 3.000517113 3.000517113 6.001034226 0.000000000 3704 px 1 0.046873856 0.046873856 0.093747711 0.000000000 3705 py 1 0.046874742 0.046874742 0.093749483 0.000000000 3706 pz 1 0.046874407 0.046874407 0.093748815 0.000000000 3707 sum over m 0.140623005 0.140623005 0.281246009 0.000000000 3708 sum over m+mul 3.141140118 3.141140118 6.282280235 0.000000000 3709 3710 2 Cl Up spin Down spin Sum Diff 3711 multiple 3712 s 0 0.966999661 0.966999661 1.933999322 0.000000000 3713 sum over m 0.966999661 0.966999661 1.933999322 0.000000000 3714 s 1 0.003156365 0.003156365 0.006312730 0.000000000 3715 sum over m 0.003156365 0.003156365 0.006312730 0.000000000 3716 s 2 0.000189227 0.000189227 0.000378453 0.000000000 3717 sum over m 0.000189227 0.000189227 0.000378453 0.000000000 3718 sum over m+mul 0.970345253 0.970345253 1.940690505 0.000000000 3719 px 0 0.927519039 0.927519039 1.855038077 0.000000000 3720 py 0 0.927519044 0.927519044 1.855038087 0.000000000 3721 pz 0 0.927519062 0.927519062 1.855038124 0.000000000 3722 sum over m 2.782557144 2.782557144 5.565114288 0.000000000 3723 px 1 0.003179396 0.003179396 0.006358793 0.000000000 3724 py 1 0.003179473 0.003179473 0.006358945 0.000000000 3725 pz 1 0.003179478 0.003179478 0.006358956 0.000000000 3726 sum over m 0.009538347 0.009538347 0.019076694 0.000000000 3727 sum over m+mul 2.792095491 2.792095491 5.584190983 0.000000000 3728 d3z^2-r^2 0 0.001262707 0.001262707 0.002525414 0.000000000 3729 dx^2-y^2 0 0.001262704 0.001262704 0.002525408 0.000000000 3730 dxy 0 0.001083876 0.001083876 0.002167752 0.000000000 3731 dxz 0 0.001083876 0.001083876 0.002167753 0.000000000 3732 dyz 0 0.001083890 0.001083890 0.002167781 0.000000000 3733 sum over m 0.005777054 0.005777054 0.011554108 0.000000000 3734 d3z^2-r^2 1 0.002439739 0.002439739 0.004879478 0.000000000 3735 dx^2-y^2 1 0.002439642 0.002439642 0.004879285 0.000000000 3736 dxy 1 -0.001260407 -0.001260407 -0.002520814 0.000000000 3737 dxz 1 -0.001260402 -0.001260402 -0.002520804 0.000000000 3738 dyz 1 -0.001260299 -0.001260299 -0.002520598 0.000000000 3739 sum over m 0.001098274 0.001098274 0.002196547 0.000000000 3740 sum over m+mul 0.006875327 0.006875327 0.013750655 0.000000000 3741 3742*********************************************************** 3743*********************************************************** 3744 Dipole moment (Debye) 3745*********************************************************** 3746*********************************************************** 3747 3748 Absolute D 11.38434617 3749 3750 Dx Dy Dz 3751 Total 9.06536190 4.86913911 4.86970592 3752 Core 115.17308133 94.72338831 94.72627390 3753 Electron -106.10771944 -89.85424920 -89.85656798 3754 Back ground -0.00000000 -0.00000000 -0.00000000 3755 3756*********************************************************** 3757*********************************************************** 3758 xyz-coordinates (Ang) and forces (Hartree/Bohr) 3759*********************************************************** 3760*********************************************************** 3761 3762<coordinates.forces 3763 2 3764 1 Na 0.26779 0.00108 0.00114 -0.000072997415 0.000000583501 0.000000726413 3765 2 Cl 3.08118 2.81588 2.81588 -0.000036378158 0.000071404036 0.000073393926 3766coordinates.forces> 3767 3768*********************************************************** 3769*********************************************************** 3770 Fractional coordinates of the final structure 3771*********************************************************** 3772*********************************************************** 3773 3774 1 Na 0.95283005125683 0.04757578793868 0.04755276939820 3775 2 Cl 0.45303369142586 0.54728008092973 0.54727918832284 3776 3777*********************************************************** 3778*********************************************************** 3779 Computational Time (second) 3780*********************************************************** 3781*********************************************************** 3782 3783 Elapsed.Time. 580.625 3784 3785 Min_ID Min_Time Max_ID Max_Time 3786 Total Computational Time = 3 580.616 0 580.625 3787 readfile = 15 4.962 0 4.966 3788 truncation = 0 0.000 0 0.000 3789 MD_pac = 0 0.007 5 0.008 3790 OutData = 7 0.000 0 0.004 3791 DFT = 1 551.085 8 551.688 3792 3793*** In DFT *** 3794 3795 Set_OLP_Kin = 10 3.070 0 55.767 3796 Set_Nonlocal = 0 87.264 10 139.962 3797 Set_ProExpn_VNA = 12 59.243 0 131.045 3798 Set_Hamiltonian = 2 47.670 5 47.672 3799 Poisson = 8 0.028 1 0.032 3800 Diagonalization = 0 5.413 8 5.417 3801 Mixing_DM = 13 0.105 1 0.105 3802 Force = 1 122.152 14 122.152 3803 Total_Energy = 8 56.899 0 56.901 3804 Set_Aden_Grid = 0 0.276 15 72.067 3805 Set_Orbitals_Grid = 3 0.000 1 6.955 3806 Set_Density_Grid = 4 37.221 1 37.255 3807 RestartFileDFT = 11 0.036 3 6.764 3808 Mulliken_Charge = 9 0.031 6 0.031 3809 FFT(2D)_Density = 8 0.042 1 0.044 3810 Others = 1 0.060 6 7.752 3811