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 Sun Mar 27 19:35:52 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# bcc iron 14# 15 16# 17# File Name 18# 19System.CurrrentDirectory ./ # default=./ 20System.Name FeBCC 21level.of.stdout 1 # default=1 (1-3) 22level.of.fileout 0 # default=1 (0-2) 23 24# 25# Definition of Atomic Species 26# 27 28Species.Number 1 29<Definition.of.Atomic.Species 30 Fe Fe6.0S-s2p2d1 Fe_PBE13S 31Definition.of.Atomic.Species> 32 33# 34# Atoms 35# 36 37Atoms.Number 16 38Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU|FRAC 39<Atoms.SpeciesAndCoordinates 401 Fe 0.0000000000 0.0000000000 0.0000000000 8.0 6.0 off 412 Fe 0.0000000000 0.0000000000 0.5000000000 8.0 6.0 off 423 Fe 0.0000000000 0.5000000000 0.0000000000 8.0 6.0 off 434 Fe 0.0000000000 0.5000000000 0.5000000000 8.0 6.0 off 445 Fe 0.5000000000 0.0000000000 0.0000000000 8.0 6.0 off 456 Fe 0.5000000000 0.0000000000 0.5000000000 8.0 6.0 off 467 Fe 0.5000000000 0.5000000000 0.0000000000 8.0 6.0 off 478 Fe 0.5000000000 0.5000000000 0.5000000000 8.0 6.0 off 489 Fe 0.2500000000 0.2500000000 0.2500000000 8.0 6.0 off 4910 Fe 0.2500000000 0.2500000000 0.7500000000 8.0 6.0 off 5011 Fe 0.2500000000 0.7500000000 0.2500000000 8.0 6.0 off 5112 Fe 0.2500000000 0.7500000000 0.7500000000 8.0 6.0 off 5213 Fe 0.7500000000 0.2500000000 0.2500000000 8.0 6.0 off 5314 Fe 0.7500000000 0.2500000000 0.7500000000 8.0 6.0 off 5415 Fe 0.7500000000 0.7500000000 0.2500000000 8.0 6.0 off 5516 Fe 0.7500000000 0.7500000000 0.7500000000 8.0 6.0 off 56Atoms.SpeciesAndCoordinates> 57Atoms.UnitVectors.Unit Ang # Ang|AU 58<Atoms.UnitVectors 59 5.7328000000 0.0000000000 0.0000000000 60 0.0000000000 5.7328000000 0.0000000000 61 0.0000000000 0.0000000000 5.7328000000 62Atoms.UnitVectors> 63 64# 65# SCF or Electronic System 66# 67 68scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 69scf.SpinPolarization on # On|Off|NC 70scf.ElectronicTemperature 300.0 # default=300 (K) 71scf.energycutoff 200.0 # default=150 (Ry) 72scf.maxIter 180 # default=40 73scf.EigenvalueSolver Band # DC|GDC|Cluster|Band 74scf.Kgrid 6 6 6 # means n1 x n2 x n3 75scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 76scf.Init.Mixing.Weight 0.01 # default=0.30 77scf.Min.Mixing.Weight 0.001 # default=0.001 78scf.Max.Mixing.Weight 0.120 # default=0.40 79scf.Mixing.History 30 # default=5 80scf.Mixing.StartPulay 20 # default=6 81scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) 82 83# 84# MD or Geometry Optimization 85# 86 87MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 88MD.Opt.DIIS.History 5 # default=7 89MD.Opt.StartDIIS 7 # default=5 90MD.maxIter 1 # default=1 91MD.TimeStep 1.0 # default=0.5 (fs) 92MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 93 94 95*********************************************************** 96*********************************************************** 97 98 Required cutoff energy (Ryd) for 3D-grids = 200.0000 99 Used cutoff energy (Ryd) for 3D-grids = 201.9113, 201.9113, 201.9113 100 Num. of grids of a-, b-, and c-axes = 49, 49, 49 101 102 Num.Grid1. 49 103 Num.Grid2. 49 104 Num.Grid3. 49 105 106 107 Cell_Volume = 1271.442955130643 (Bohr^3) 108 GridVol = 0.010807086802 (Bohr^3) 109 Cell vectors (bohr) of the grid cell (gtv) 110 gtv_a = 0.221090227496, 0.000000000000, 0.000000000000 111 gtv_b = 0.000000000000, 0.221090227496, 0.000000000000 112 gtv_c = 0.000000000000, 0.000000000000, 0.221090227496 113 |gtv_a| = 0.221090227496 114 |gtv_b| = 0.221090227496 115 |gtv_c| = 0.221090227496 116 117*********************************************************** 118*********************************************************** 119 120 121*********************************************************** 122*********************************************************** 123 SCF history at MD= 1 124*********************************************************** 125*********************************************************** 126 127 SCF= 1 NormRD= 1.000000000000 Uele= -232.363155263288 128 SCF= 2 NormRD= 5.598087957313 Uele= -232.586876934946 129 SCF= 3 NormRD= 5.590654810693 Uele= -232.607818189806 130 SCF= 4 NormRD= 4.734530806728 Uele= -235.119242674586 131 SCF= 5 NormRD= 4.092143823761 Uele= -236.940504042406 132 SCF= 6 NormRD= 3.591463546461 Uele= -238.244614882804 133 SCF= 7 NormRD= 3.192463109661 Uele= -239.143129047706 134 SCF= 8 NormRD= 2.860917690602 Uele= -239.777926440330 135 SCF= 9 NormRD= 2.584277636381 Uele= -240.235003900720 136 SCF= 10 NormRD= 2.347362133045 Uele= -240.565204290470 137 SCF= 11 NormRD= 2.139785193283 Uele= -240.804324660604 138 SCF= 12 NormRD= 1.955660039480 Uele= -240.978003237249 139 SCF= 13 NormRD= 1.791044066189 Uele= -241.104557047587 140 SCF= 14 NormRD= 1.643363954781 Uele= -241.197086130797 141 SCF= 15 NormRD= 1.511266456118 Uele= -241.264975121818 142 SCF= 16 NormRD= 1.394992359377 Uele= -241.314978359775 143 SCF= 17 NormRD= 1.296349227419 Uele= -241.351960810703 144 SCF= 18 NormRD= 1.219971764408 Uele= -241.379482878734 145 SCF= 19 NormRD= 1.173937683430 Uele= -241.400149344439 146 SCF= 20 NormRD= 0.824808240512 Uele= -241.415963575839 147 SCF= 21 NormRD= 0.774358689950 Uele= -241.469863087146 148 SCF= 22 NormRD= 0.230090881631 Uele= -241.448787216490 149 SCF= 23 NormRD= 0.484385918316 Uele= -241.445743975207 150 SCF= 24 NormRD= 0.129325091598 Uele= -241.439754728675 151 SCF= 25 NormRD= 0.309085862571 Uele= -241.419678571267 152 SCF= 26 NormRD= 0.058067876297 Uele= -241.415684874046 153 SCF= 27 NormRD= 0.053016634457 Uele= -241.415190754845 154 SCF= 28 NormRD= 0.054116049196 Uele= -241.414893486819 155 SCF= 29 NormRD= 0.017755409111 Uele= -241.413652455515 156 SCF= 30 NormRD= 0.011300588754 Uele= -241.413440348460 157 SCF= 31 NormRD= 0.005800301000 Uele= -241.412147083022 158 SCF= 32 NormRD= 0.007731061784 Uele= -241.413019835366 159 SCF= 33 NormRD= 0.001769479982 Uele= -241.413099245071 160 SCF= 34 NormRD= 0.003151046870 Uele= -241.411982825566 161 SCF= 35 NormRD= 0.000589555176 Uele= -241.411859566145 162 SCF= 36 NormRD= 0.000262249650 Uele= -241.412437102435 163 SCF= 37 NormRD= 0.000314709854 Uele= -241.412368474026 164 SCF= 38 NormRD= 0.000205444190 Uele= -241.412366071235 165 SCF= 39 NormRD= 0.000110360595 Uele= -241.412373205782 166 SCF= 40 NormRD= 0.000022823649 Uele= -241.412367311110 167 SCF= 41 NormRD= 0.000025404629 Uele= -241.412367653815 168 SCF= 42 NormRD= 0.000012279704 Uele= -241.412368234352 169 SCF= 43 NormRD= 0.000010817369 Uele= -241.412368354026 170 SCF= 44 NormRD= 0.000005112332 Uele= -241.412368739376 171 SCF= 45 NormRD= 0.000004756043 Uele= -241.412368768548 172 SCF= 46 NormRD= 0.000002390714 Uele= -241.412368803329 173 SCF= 47 NormRD= 0.000000804448 Uele= -241.412368811698 174 SCF= 48 NormRD= 0.000000503850 Uele= -241.412368837895 175 SCF= 49 NormRD= 0.000000433248 Uele= -241.412368839317 176 SCF= 50 NormRD= 0.000000121438 Uele= -241.412368861721 177 SCF= 51 NormRD= 0.000000079730 Uele= -241.412368861828 178 SCF= 52 NormRD= 0.000000019780 Uele= -241.412368862014 179 SCF= 53 NormRD= 0.000000005662 Uele= -241.412368861464 180 SCF= 54 NormRD= 0.000000003419 Uele= -241.412368861564 181 SCF= 55 NormRD= 0.000000001408 Uele= -241.412368861554 182 183******************************************************* 184 Total energy (Hartree) at MD = 1 185******************************************************* 186 187 Uele. -241.412368861554 188 189 Ukin. 855.140988924287 190 UH0. -17660.634966410296 191 UH1. 0.086375712710 192 Una. -650.642320337103 193 Unl. -204.641066312463 194 Uxc0. -126.566861954861 195 Uxc1. -95.652196082398 196 Ucore. 16449.736596695366 197 Uhub. 0.000000000000 198 Ucs. 0.000000000000 199 Uzs. 0.000000000000 200 Uzo. 0.000000000000 201 Uef. 0.000000000000 202 UvdW 0.000000000000 203 Utot. -1433.173449764757 204 205 Note: 206 207 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 208 209 Uene: band energy 210 Ukin: kinetic energy 211 UH0: electric part of screened Coulomb energy 212 UH1: difference electron-electron Coulomb energy 213 Una: neutral atom potential energy 214 Unl: non-local potential energy 215 Uxc0: exchange-correlation energy for alpha spin 216 Uxc1: exchange-correlation energy for beta spin 217 Ucore: core-core Coulomb energy 218 Uhub: LDA+U energy 219 Ucs: constraint energy for spin orientation 220 Uzs: Zeeman term for spin magnetic moment 221 Uzo: Zeeman term for orbital magnetic moment 222 Uef: electric energy by electric field 223 UvdW: semi-empirical vdW energy 224 225 (see also PRB 72, 045121(2005) for the energy contributions) 226 227 228 229 Chemical potential (Hartree) -0.202305394716 230 231*********************************************************** 232*********************************************************** 233 Eigenvalues (Hartree) of SCF KS-eq. 234*********************************************************** 235*********************************************************** 236 237 Chemical Potential (Hatree) = -0.20230539471629 238 Number of States = 224.00000000000006 239 Eigenvalues 240 Up-spin Down-spin 241 242 kloop=0 243 k1= -0.41667 k2= -0.41667 k3= -0.41666 244 245 1 -2.19191619833098 -2.09646589215530 246 2 -2.19191556390011 -2.09646533824854 247 3 -2.19191555538341 -2.09646533093233 248 4 -2.19169874724485 -2.09622693781274 249 5 -2.19169873634608 -2.09622692843422 250 6 -2.19169844491655 -2.09622685470699 251 7 -2.19134892476174 -2.09583985712673 252 8 -2.19084308779606 -2.09528087713055 253 9 -2.19084304342808 -2.09528082132044 254 10 -2.19081087875432 -2.09525153558191 255 11 -2.19081084869629 -2.09525151266404 256 12 -2.19068232997155 -2.09511542919487 257 13 -2.19068231209790 -2.09511541560793 258 14 -2.19068074151035 -2.09511391519840 259 15 -2.18985638529290 -2.09419568703391 260 16 -2.18985574690462 -2.09419513544544 261 17 -2.18985573448540 -2.09419511947075 262 18 -2.18967854492006 -2.09399908878991 263 19 -2.18967853491945 -2.09399908017884 264 20 -2.18967817786212 -2.09399893608657 265 21 -2.18961870056476 -2.09395011565757 266 22 -2.18961867415304 -2.09395008140999 267 23 -2.18961666772546 -2.09394824052001 268 24 -2.18829400474862 -2.09249995443890 269 25 -2.18506034964651 -2.08893334815416 270 26 -2.18426840225965 -2.08805757193799 271 27 -2.18426838772918 -2.08805756153934 272 28 -2.18426644073775 -2.08805573262793 273 29 -2.18361324362546 -2.08736985341561 274 30 -2.18361323116561 -2.08736984234359 275 31 -2.18361267238441 -2.08736953133074 276 32 -2.18361171920032 -2.08733039317119 277 33 -2.18361170712996 -2.08733037402089 278 34 -2.18360986127237 -2.08732861106130 279 35 -2.18344700358810 -2.08719070161711 280 36 -2.18344697841760 -2.08719068376934 281 37 -2.18323093483622 -2.08690240076334 282 38 -2.18312876708482 -2.08684572590700 283 39 -2.18312814724671 -2.08684513640499 284 40 -2.18312813359198 -2.08684512656524 285 41 -2.18232367061575 -2.08596915228128 286 42 -2.18232313381045 -2.08596863826044 287 43 -2.18232311729279 -2.08596861735655 288 44 -2.18208094433989 -2.08571130411117 289 45 -2.18208091641654 -2.08571126849121 290 46 -2.18202662163977 -2.08564616912324 291 47 -2.18202657681829 -2.08564601375265 292 48 -2.18202656758940 -2.08564600573577 293 49 -0.42148334432389 -0.41178126915577 294 50 -0.39946102709282 -0.38737153320125 295 51 -0.39946053098072 -0.38737096968989 296 52 -0.39946027939391 -0.38737068894768 297 53 -0.38063053454317 -0.36510799909086 298 54 -0.38063030740283 -0.36510774009441 299 55 -0.38062985959171 -0.36510721916112 300 56 -0.36119172366953 -0.34367898046443 301 57 -0.33963073140645 -0.27280539255856 302 58 -0.33963064675165 -0.27280534102150 303 59 -0.33558033870911 -0.27280381228405 304 60 -0.33558024262879 -0.27045594817653 305 61 -0.33557889651814 -0.27045592030965 306 62 -0.33428082609326 -0.27008892143344 307 63 -0.33428057981907 -0.27008891601369 308 64 -0.33428047994341 -0.27008816881420 309 65 -0.33223131986103 -0.26519680239408 310 66 -0.33223121859660 -0.26519626135677 311 67 -0.33223015822109 -0.26519617778460 312 68 -0.32647038273336 -0.26257209776774 313 69 -0.31996312616541 -0.25777824782513 314 70 -0.31996293225918 -0.25777811880406 315 71 -0.31929854206896 -0.25613906682374 316 72 -0.31929836417161 -0.25613869241462 317 73 -0.31929823903530 -0.25613862042962 318 74 -0.31871942359576 -0.25127365122107 319 75 -0.31871940843238 -0.25127363939837 320 76 -0.31567762131385 -0.24618779271111 321 77 -0.31567533545965 -0.24618464506247 322 78 -0.31567526084418 -0.24618453120378 323 79 -0.31307224737239 -0.24530697370162 324 80 -0.31307205438406 -0.24530675699482 325 81 -0.31307042277070 -0.24530451923238 326 82 -0.31075254529925 -0.24364455765321 327 83 -0.31075243977432 -0.24364441449298 328 84 -0.31075160681590 -0.24364352504250 329 85 -0.30992259592476 -0.23921639780730 330 86 -0.30992009545651 -0.23921302522781 331 87 -0.30991999601257 -0.23921290033949 332 88 -0.30943269428241 -0.23917117233936 333 89 -0.30943263597770 -0.23917107648137 334 90 -0.30943205903749 -0.23917036309916 335 91 -0.30616691634349 -0.23434766346234 336 92 -0.30616687751904 -0.23434746724513 337 93 -0.30285029837062 -0.23434466708011 338 94 -0.30285011256659 -0.23397639754721 339 95 -0.30284789934591 -0.23397637148267 340 96 -0.29215170461469 -0.22394554522256 341 97 -0.24486152611957 -0.14676024829087 342 98 -0.24486107659958 -0.14380267007560 343 99 -0.24486105975268 -0.14380258567431 344 100 -0.24236101284473 -0.14379997835690 345 101 -0.24236090649839 -0.14376830407299 346 102 -0.24199860158476 -0.14376317562539 347 103 -0.24199855944157 -0.14376312838889 348 104 -0.24199675165087 -0.14236615408348 349 105 -0.23877137844451 -0.14236495673929 350 106 -0.23877131067502 -0.14236494580250 351 107 -0.23813212030978 -0.13900827768119 352 108 -0.23813158228083 -0.13900822067354 353 109 -0.23813156330210 -0.13900528459482 354 110 -0.23793978574634 -0.13782432763023 355 111 -0.23793974682515 -0.13782416446237 356 112 -0.23793790453950 -0.13498219803303 357 113 -0.23358187724586 -0.13498200546127 358 114 -0.23358185720931 -0.13361622723783 359 115 -0.23358031341231 -0.13361611377668 360 116 -0.23040881535504 -0.13282612401034 361 117 -0.23040553689130 -0.13282599240333 362 118 -0.23040543360519 -0.13282306546833 363 119 -0.22769091992445 -0.13244275550457 364 120 -0.22769071773192 -0.13244241777214 365 121 -0.22671503193182 -0.13194592060724 366 122 -0.21795613923733 -0.13194427692160 367 123 -0.21795584054026 -0.13194426002368 368 124 -0.21691847361008 -0.13000472248027 369 125 -0.21691510071437 -0.13000445944138 370 126 -0.21691497140948 -0.13000052888664 371 127 -0.21465866333895 -0.12741105454157 372 128 -0.21465860650817 -0.12740591386420 373 129 -0.21465735728384 -0.12740583313017 374 130 -0.21028260012771 -0.12705291558935 375 131 -0.21028221034762 -0.12705289712096 376 132 -0.21027956260980 -0.12705089922549 377 133 -0.19144972344827 -0.11368428399830 378 134 -0.19144930615735 -0.11368389786441 379 135 -0.19144669794052 -0.11368018560980 380 136 -0.16890186503174 -0.09398589895921 381 137 -0.00164174958231 0.04476285840957 382 138 -0.00164141309612 0.04476321832497 383 139 -0.00164077474180 0.04476413063963 384 140 0.00115340545096 0.04642411941287 385 141 0.00115355800282 0.04642462438333 386 142 0.00115365991943 0.04642472935248 387 143 0.04303721969865 0.08641250298634 388 144 0.04303876147369 0.08641397437307 389 145 0.06612354794978 0.10591690865948 390 146 0.06612507909620 0.10591837076923 391 147 0.07790573006114 0.12165587731653 392 148 0.07790588409502 0.12165603079821 393 149 0.07790603202571 0.12165649549358 394 150 0.10690387370798 0.14657988099490 395 151 0.10690405005591 0.14658029927739 396 152 0.10690411986948 0.14658039885812 397 153 0.15887400018976 0.19246075944636 398 154 0.17824661307503 0.21455166306412 399 155 0.18079135994651 0.21468166613789 400 156 0.18079186874303 0.21468199405108 401 157 0.18079207857958 0.21468217455369 402 158 0.19773851674881 0.23180862066757 403 159 0.19773874731484 0.23180879962365 404 160 0.19773888095129 0.23180890288937 405 161 0.35012328809814 0.37549447495756 406 162 0.35012452522301 0.37549562665535 407 163 0.35312149817651 0.38023900756245 408 164 0.35312244714880 0.38023994083548 409 165 0.35312295372379 0.38024052819921 410 166 0.42317183227682 0.44804893735339 411 167 0.42317421664127 0.44805223925793 412 168 0.42317591911056 0.44805386199558 413 169 0.44708328863181 0.46855289783032 414 170 0.44708589400257 0.46855622519976 415 171 0.44708712662569 0.46855750864066 416 172 0.49892168614305 0.52125434497188 417 173 0.49892297559513 0.52125560376548 418 174 0.49892687695755 0.52125929867246 419 420 kloop=1 421 k1= -0.41667 k2= -0.41667 k3= -0.25000 422 423 1 -2.19265407337275 -2.09728395999844 424 2 -2.19238653828047 -2.09698768207112 425 3 -2.19238598856534 -2.09698718386948 426 4 -2.19218703175531 -2.09676689948456 427 5 -2.19204606541083 -2.09661336350025 428 6 -2.19204593230304 -2.09661331788181 429 7 -2.19191609046554 -2.09646241743268 430 8 -2.19170893365728 -2.09623548368833 431 9 -2.19162149934646 -2.09614942527781 432 10 -2.19162059216158 -2.09614854919569 433 11 -2.19146445050980 -2.09597782481573 434 12 -2.19081324703981 -2.09526207788809 435 13 -2.19009410164133 -2.09448500941181 436 14 -2.18968756136560 -2.09402078909486 437 15 -2.18949594564570 -2.09379903296855 438 16 -2.18897993428870 -2.09323305094014 439 17 -2.18897956820213 -2.09323264836117 440 18 -2.18865013312946 -2.09289483069825 441 19 -2.18864885901437 -2.09289331547372 442 20 -2.18864823689000 -2.09286978462181 443 21 -2.18864687729430 -2.09286750288323 444 22 -2.18864540518099 -2.09286453628177 445 23 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0.38087890740047 2010 164 0.35750765077868 0.38765113147608 2011 165 0.36879972943716 0.39253799547792 2012 166 0.37378453960922 0.40038087441326 2013 167 0.39824469639359 0.42776183753860 2014 168 0.42260017405930 0.45038154593641 2015 169 0.43080470305196 0.45976041773160 2016 170 0.44125372427974 0.47083499242218 2017 171 0.47048530874600 0.49762952687197 2018 172 0.48105108787299 0.50942163497695 2019 173 0.53225064717264 0.56275866532847 2020 174 0.59268624585879 0.61802389503833 2021 2022 kloop=10 2023 k1= -0.41667 k2= -0.25000 k3= 0.25000 2024 2025 1 -2.19300081253381 -2.09767218083186 2026 2 -2.19300045481642 -2.09767186541037 2027 3 -2.19275156347324 -2.09739559687543 2028 4 -2.19233740427916 -2.09694119953751 2029 5 -2.19228385331646 -2.09687663250350 2030 6 -2.19228352350698 -2.09687640916566 2031 7 -2.19216326918098 -2.09673154447513 2032 8 -2.19166955736122 -2.09619218807397 2033 9 -2.19154033553361 -2.09606080295891 2034 10 -2.19138567295527 -2.09590705564659 2035 11 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0.23998575673362 19267 155 0.21633952013162 0.24983407014075 19268 156 0.22809070819636 0.25257245826322 19269 157 0.24254735316526 0.27303084085180 19270 158 0.26692631028739 0.30066657278731 19271 159 0.27901647159149 0.30316146754602 19272 160 0.27956850797734 0.30685245936974 19273 161 0.27974797513203 0.31307837409960 19274 162 0.32885319257559 0.35657050457292 19275 163 0.35006948936804 0.38087932946461 19276 164 0.35750844742087 0.38765194083055 19277 165 0.36879904382211 0.39253740795747 19278 166 0.37378518810465 0.40038147398376 19279 167 0.39824535700732 0.42776248344964 19280 168 0.42260092963772 0.45038226875213 19281 169 0.43080554876686 0.45976122973428 19282 170 0.44125148557505 0.47083278386456 19283 171 0.47048332891385 0.49762761504801 19284 172 0.48105027757294 0.50942081799315 19285 173 0.53225178827222 0.56275975590177 19286 174 0.59268528141525 0.61802295668067 19287 19288 kloop=107 19289 k1= -0.08333 k2= 0.41667 k3= 0.41667 19290 19291 1 -2.19302822918659 -2.09769995185391 19292 2 -2.19254235195941 -2.09716306560612 19293 3 -2.19254171590204 -2.09716247960963 19294 4 -2.19231693862831 -2.09691453061925 19295 5 -2.19231679447449 -2.09691448776663 19296 6 -2.19227599991346 -2.09687105879577 19297 7 -2.19227531496416 -2.09687053606803 19298 8 -2.19222820146682 -2.09680733247670 19299 9 -2.19219160433269 -2.09677550960365 19300 10 -2.19217641368074 -2.09675122662223 19301 11 -2.19179439769759 -2.09634576958296 19302 12 -2.19171129043772 -2.09624906731783 19303 13 -2.18974841103533 -2.09412104785867 19304 14 -2.18859983272224 -2.09282783479000 19305 15 -2.18803689122021 -2.09224094152939 19306 16 -2.18803493690498 -2.09223916341620 19307 17 -2.18797027489437 -2.09212298562722 19308 18 -2.18797023521608 -2.09212209666673 19309 19 -2.18796693529711 -2.09212204839777 19310 20 -2.18737790890903 -2.09146756498128 19311 21 -2.18733969254123 -2.09143290963456 19312 22 -2.18733947436827 -2.09143278885551 19313 23 -2.18726971433452 -2.09135477339931 19314 24 -2.18685925635536 -2.09092039758061 19315 25 -2.18637081154511 -2.09037775104326 19316 26 -2.18624828922551 -2.09028486618700 19317 27 -2.18596202278026 -2.08992730831443 19318 28 -2.18596183581951 -2.08992725909420 19319 29 -2.18589605566768 -2.08985451458999 19320 30 -2.18589419359246 -2.08985280331488 19321 31 -2.18581876983682 -2.08977028791902 19322 32 -2.18479478497771 -2.08864836997911 19323 33 -2.18379695312861 -2.08754234176607 19324 34 -2.18332292937854 -2.08703322645965 19325 35 -2.18332275806888 -2.08703319497068 19326 36 -2.18309355180938 -2.08678366843061 19327 37 -2.18300286542475 -2.08666838419074 19328 38 -2.18297532521874 -2.08663716976861 19329 39 -2.18273693343003 -2.08637941735551 19330 40 -2.18273588023529 -2.08637832564458 19331 41 -2.18257061991154 -2.08622979735770 19332 42 -2.18250706147966 -2.08614533997382 19333 43 -2.18250627081578 -2.08614495239445 19334 44 -2.18249627986191 -2.08612628760138 19335 45 -2.18125343078774 -2.08481082676726 19336 46 -2.18125325592206 -2.08481082069931 19337 47 -2.18112198232048 -2.08466417575483 19338 48 -2.18095015170159 -2.08449387098367 19339 49 -0.44743860461238 -0.43863586159021 19340 50 -0.42367806801759 -0.41270379257632 19341 51 -0.42367729132400 -0.41270290873165 19342 52 -0.40542481826576 -0.38999616538463 19343 53 -0.35986176309051 -0.33043642844912 19344 54 -0.35576345417216 -0.31833337231826 19345 55 -0.35576283152566 -0.31833284307200 19346 56 -0.35452899338840 -0.30496596951749 19347 57 -0.35380238581077 -0.30295910620444 19348 58 -0.35131034356930 -0.29985520557389 19349 59 -0.35131009644298 -0.29985455718912 19350 60 -0.34876342446006 -0.29113304954672 19351 61 -0.34876261139132 -0.28906638770189 19352 62 -0.34691414923711 -0.28595876401248 19353 63 -0.34590393334152 -0.28595852264175 19354 64 -0.34454048448107 -0.28204354625514 19355 65 -0.34148633307507 -0.27686906167761 19356 66 -0.33372648115717 -0.26506879842350 19357 67 -0.33372506467119 -0.26506735355733 19358 68 -0.32298265710499 -0.25978428432179 19359 69 -0.32222422760122 -0.25867229923271 19360 70 -0.32205193255181 -0.25484879485050 19361 71 -0.32056858804183 -0.25484785815390 19362 72 -0.32056773214298 -0.25446235065376 19363 73 -0.32029593750776 -0.25431282554992 19364 74 -0.32029520004860 -0.25357399089160 19365 75 -0.31910729764279 -0.25357336097618 19366 76 -0.31819066072629 -0.24953113522283 19367 77 -0.31114439090298 -0.24919011960102 19368 78 -0.30492239523062 -0.24497564837904 19369 79 -0.30492208269931 -0.24105384680920 19370 80 -0.30452273109847 -0.24105196396416 19371 81 -0.30136966270731 -0.23826207183768 19372 82 -0.30059820055398 -0.23799856472956 19373 83 -0.29979239950244 -0.23799718474295 19374 84 -0.29719638491776 -0.23617330064255 19375 85 -0.29719562458246 -0.23234397466744 19376 86 -0.29712221166976 -0.23115354657477 19377 87 -0.29603831045855 -0.23115302387507 19378 88 -0.29603802452041 -0.22658233070567 19379 89 -0.29214898550638 -0.22430349008809 19380 90 -0.29214651588177 -0.22144309017123 19381 91 -0.29141669727740 -0.22143928541244 19382 92 -0.28847750773566 -0.21789501673709 19383 93 -0.28799214621015 -0.21596093136514 19384 94 -0.27438018899423 -0.20056698698234 19385 95 -0.27437860963714 -0.20056519737568 19386 96 -0.25989482532953 -0.18482696324541 19387 97 -0.25238992724209 -0.17192108084650 19388 98 -0.25175154723131 -0.16570399130980 19389 99 -0.25003309054133 -0.16553319865183 19390 100 -0.25003299488294 -0.16552859063489 19391 101 -0.24815142822555 -0.15887709469584 19392 102 -0.24778689323585 -0.15887525167988 19393 103 -0.24751118622155 -0.15772303119549 19394 104 -0.24750823379639 -0.15338614645399 19395 105 -0.24617811499923 -0.15164734969006 19396 106 -0.24524671032988 -0.15011148579693 19397 107 -0.24294790402629 -0.15011114172530 19398 108 -0.24294670386178 -0.14576467639407 19399 109 -0.24211984340922 -0.14576301633737 19400 110 -0.24211885894072 -0.14566255318455 19401 111 -0.24032577619966 -0.14558482922114 19402 112 -0.24032420074310 -0.14423396528111 19403 113 -0.23973127730467 -0.14377245362562 19404 114 -0.23949785223708 -0.14377045963099 19405 115 -0.23859424424725 -0.13931686363903 19406 116 -0.23782501234277 -0.13795613088531 19407 117 -0.23762222692766 -0.13283219840444 19408 118 -0.23585325539996 -0.13048764663512 19409 119 -0.23585144646314 -0.12903589186928 19410 120 -0.23197224125739 -0.12903331651458 19411 121 -0.22991211444577 -0.12665190151782 19412 122 -0.22991072211803 -0.12642408078391 19413 123 -0.22826808129978 -0.12624495571062 19414 124 -0.22788167469965 -0.12600543591994 19415 125 -0.22698940512620 -0.12589298065937 19416 126 -0.22352250245581 -0.12589055427907 19417 127 -0.22352023201673 -0.12537999486754 19418 128 -0.22152450049421 -0.12537664286804 19419 129 -0.19829108086609 -0.11137508674054 19420 130 -0.19829097610724 -0.11137474609059 19421 131 -0.19750127255652 -0.11048132195903 19422 132 -0.19513686579018 -0.10777058729540 19423 133 -0.16378709340805 -0.08896535550104 19424 134 -0.14108367793424 -0.07202135765082 19425 135 -0.14108227782929 -0.07201963295324 19426 136 -0.12331539751554 -0.05696339296009 19427 137 -0.11138623874141 -0.04772311022497 19428 138 -0.10016877627215 -0.03972011191795 19429 139 -0.10016769475218 -0.03971895246466 19430 140 -0.06841569650832 -0.01294041107753 19431 141 -0.05188098976372 -0.00653087385123 19432 142 -0.04053179230583 0.00557164376717 19433 143 -0.04053057791574 0.00557314820530 19434 144 0.01730347025969 0.05463425761283 19435 145 0.07830110940506 0.12532838412994 19436 146 0.09488103985186 0.13320880108767 19437 147 0.11351871250971 0.15338133596835 19438 148 0.11351917249618 0.15338175047659 19439 149 0.14486007903522 0.18207916236864 19440 150 0.15327703396530 0.19213821344940 19441 151 0.15327802450084 0.19213918215458 19442 152 0.20447500383554 0.23791225598346 19443 153 0.20813896834933 0.24408291055575 19444 154 0.21095666679341 0.24586260072983 19445 155 0.21095788698313 0.24586385922797 19446 156 0.24457316749018 0.27648914648414 19447 157 0.26204070459670 0.28535810541944 19448 158 0.26807263790203 0.30079047603217 19449 159 0.28964331825125 0.31838078010473 19450 160 0.29265654610864 0.32455031119549 19451 161 0.30195055099652 0.33253792327369 19452 162 0.30195158900221 0.33253895917577 19453 163 0.31098111911930 0.33603014669988 19454 164 0.31098286599585 0.33603192508393 19455 165 0.35120019187070 0.38113180657435 19456 166 0.35868614896647 0.38498744348347 19457 167 0.36040218254212 0.38787278004198 19458 168 0.36040382946669 0.38787444540097 19459 169 0.36985736469101 0.39969408050525 19460 170 0.45032446138785 0.47764566464831 19461 171 0.45033190881739 0.47765326902259 19462 172 0.51099306787138 0.54025877420307 19463 173 0.58785335627629 0.61251277613307 19464 174 0.60386106220792 0.63447783526385 19465 19466*********************************************************** 19467*********************************************************** 19468 Mulliken populations 19469*********************************************************** 19470*********************************************************** 19471 19472 Total spin moment (muB) 36.195686192 19473 19474 Up spin Down spin Sum Diff 19475 1 Fe 8.132459958 5.869589183 14.002049140 2.262870775 19476 2 Fe 8.131498438 5.869039328 14.000537767 2.262459110 19477 3 Fe 8.131498443 5.869039322 14.000537765 2.262459121 19478 4 Fe 8.130709421 5.868643913 13.999353334 2.262065507 19479 5 Fe 8.131498446 5.869039322 14.000537768 2.262459124 19480 6 Fe 8.130709424 5.868643914 13.999353338 2.262065510 19481 7 Fe 8.130709426 5.868643931 13.999353357 2.262065495 19482 8 Fe 8.129783723 5.868124134 13.997907857 2.261659590 19483 9 Fe 8.131121977 5.868924232 14.000046209 2.262197745 19484 10 Fe 8.131121977 5.868924232 14.000046209 2.262197745 19485 11 Fe 8.131121977 5.868924232 14.000046209 2.262197745 19486 12 Fe 8.131121977 5.868924232 14.000046209 2.262197745 19487 13 Fe 8.131121977 5.868924232 14.000046209 2.262197745 19488 14 Fe 8.131121977 5.868924232 14.000046209 2.262197745 19489 15 Fe 8.131121977 5.868924232 14.000046209 2.262197745 19490 16 Fe 8.131121977 5.868924232 14.000046209 2.262197745 19491 19492 Sum of MulP: up = 130.09784 down = 93.90216 19493 total= 224.00000 ideal(neutral)= 224.00000 19494 19495 19496 Decomposed Mulliken populations 19497 19498 1 Fe Up spin Down spin Sum Diff 19499 multiple 19500 s 0 0.289177755 0.309057948 0.598235703 -0.019880192 19501 sum over m 0.289177755 0.309057948 0.598235703 -0.019880192 19502 s 1 0.004285547 0.006167921 0.010453468 -0.001882375 19503 sum over m 0.004285547 0.006167921 0.010453468 -0.001882375 19504 sum over m+mul 0.293463302 0.315225869 0.608689171 -0.021762567 19505 px 0 0.998306458 0.999157842 1.997464300 -0.000851384 19506 py 0 0.998306460 0.999157842 1.997464302 -0.000851383 19507 pz 0 0.998306459 0.999157842 1.997464301 -0.000851383 19508 sum over m 2.994919377 2.997473526 5.992392903 -0.002554149 19509 px 1 0.105949183 0.163479863 0.269429046 -0.057530680 19510 py 1 0.105949188 0.163479879 0.269429067 -0.057530692 19511 pz 1 0.105949189 0.163479876 0.269429065 -0.057530687 19512 sum over m 0.317847560 0.490439618 0.808287178 -0.172592059 19513 sum over m+mul 3.312766937 3.487913144 6.800680081 -0.175146207 19514 d3z^2-r^2 0 0.947957672 0.290400804 1.238358475 0.657556868 19515 dx^2-y^2 0 0.947957648 0.290400756 1.238358405 0.657556892 19516 dxy 0 0.876771460 0.495216166 1.371987626 0.381555294 19517 dxz 0 0.876771455 0.495216183 1.371987638 0.381555271 19518 dyz 0 0.876771484 0.495216260 1.371987744 0.381555223 19519 sum over m 4.526229718 2.066450169 6.592679888 2.459779549 19520 sum over m+mul 4.526229718 2.066450169 6.592679888 2.459779549 19521 19522 2 Fe Up spin Down spin Sum Diff 19523 multiple 19524 s 0 0.288811894 0.308669065 0.597480959 -0.019857170 19525 sum over m 0.288811894 0.308669065 0.597480959 -0.019857170 19526 s 1 0.004306052 0.006190523 0.010496575 -0.001884471 19527 sum over m 0.004306052 0.006190523 0.010496575 -0.001884471 19528 sum over m+mul 0.293117946 0.314859588 0.607977534 -0.021741642 19529 px 0 0.998305797 0.999157397 1.997463194 -0.000851600 19530 py 0 0.998305798 0.999157397 1.997463195 -0.000851599 19531 pz 0 0.998332192 0.999186684 1.997518876 -0.000854492 19532 sum over m 2.994943787 2.997501478 5.992445265 -0.002557691 19533 px 1 0.105947233 0.163445869 0.269393102 -0.057498636 19534 py 1 0.105947237 0.163445886 0.269393123 -0.057498648 19535 pz 1 0.105496502 0.163052602 0.268549104 -0.057556100 19536 sum over m 0.317390972 0.489944356 0.807335329 -0.172553384 19537 sum over m+mul 3.312334759 3.487445834 6.799780593 -0.175111075 19538 d3z^2-r^2 0 0.947820138 0.290501007 1.238321145 0.657319131 19539 dx^2-y^2 0 0.947942158 0.290426602 1.238368760 0.657515557 19540 dxy 0 0.876707615 0.495239082 1.371946697 0.381468532 19541 dxz 0 0.876787897 0.495283570 1.372071466 0.381504327 19542 dyz 0 0.876787925 0.495283646 1.372071571 0.381504279 19543 sum over m 4.526045733 2.066733907 6.592779639 2.459311826 19544 sum over m+mul 4.526045733 2.066733907 6.592779639 2.459311826 19545 19546 3 Fe Up spin Down spin Sum Diff 19547 multiple 19548 s 0 0.288811896 0.308669064 0.597480960 -0.019857168 19549 sum over m 0.288811896 0.308669064 0.597480960 -0.019857168 19550 s 1 0.004306052 0.006190523 0.010496575 -0.001884471 19551 sum over m 0.004306052 0.006190523 0.010496575 -0.001884471 19552 sum over m+mul 0.293117948 0.314859588 0.607977535 -0.021741640 19553 px 0 0.998305797 0.999157397 1.997463194 -0.000851600 19554 py 0 0.998332192 0.999186684 1.997518876 -0.000854492 19555 pz 0 0.998305798 0.999157397 1.997463195 -0.000851599 19556 sum over m 2.994943787 2.997501478 5.992445265 -0.002557691 19557 px 1 0.105947234 0.163445869 0.269393103 -0.057498636 19558 py 1 0.105496502 0.163052605 0.268549107 -0.057556103 19559 pz 1 0.105947238 0.163445881 0.269393119 -0.057498643 19560 sum over m 0.317390973 0.489944355 0.807335329 -0.172553382 19561 sum over m+mul 3.312334760 3.487445833 6.799780593 -0.175111073 19562 d3z^2-r^2 0 0.947911685 0.290445269 1.238356954 0.657466415 19563 dx^2-y^2 0 0.947850616 0.290482341 1.238332958 0.657368275 19564 dxy 0 0.876787900 0.495283566 1.372071466 0.381504334 19565 dxz 0 0.876707607 0.495239076 1.371946683 0.381468532 19566 dyz 0 0.876787927 0.495283649 1.372071576 0.381504278 19567 sum over m 4.526045735 2.066733901 6.592779637 2.459311834 19568 sum over m+mul 4.526045735 2.066733901 6.592779637 2.459311834 19569 19570 4 Fe Up spin Down spin Sum Diff 19571 multiple 19572 s 0 0.288546381 0.308366965 0.596913346 -0.019820584 19573 sum over m 0.288546381 0.308366965 0.596913346 -0.019820584 19574 s 1 0.004315028 0.006206098 0.010521126 -0.001891070 19575 sum over m 0.004315028 0.006206098 0.010521126 -0.001891070 19576 sum over m+mul 0.292861409 0.314573063 0.607434472 -0.021711653 19577 px 0 0.998300574 0.999152203 1.997452777 -0.000851628 19578 py 0 0.998326105 0.999180438 1.997506542 -0.000854333 19579 pz 0 0.998326105 0.999180437 1.997506542 -0.000854333 19580 sum over m 2.994952784 2.997513078 5.992465861 -0.002560294 19581 px 1 0.105983192 0.163442172 0.269425364 -0.057458980 19582 py 1 0.105537586 0.163060727 0.268598313 -0.057523141 19583 pz 1 0.105537585 0.163060722 0.268598307 -0.057523137 19584 sum over m 0.317058363 0.489563621 0.806621983 -0.172505258 19585 sum over m+mul 3.312011146 3.487076698 6.799087845 -0.175065552 19586 d3z^2-r^2 0 0.947779481 0.290580216 1.238359697 0.657199266 19587 dx^2-y^2 0 0.947834040 0.290516301 1.238350341 0.657317739 19588 dxy 0 0.876727484 0.495308710 1.372036194 0.381418774 19589 dxz 0 0.876727482 0.495308714 1.372036196 0.381418768 19590 dyz 0 0.876768378 0.495280212 1.372048589 0.381488166 19591 sum over m 4.525836865 2.066994152 6.592831018 2.458842713 19592 sum over m+mul 4.525836865 2.066994152 6.592831018 2.458842713 19593 19594 5 Fe Up spin Down spin Sum Diff 19595 multiple 19596 s 0 0.288811895 0.308669064 0.597480959 -0.019857169 19597 sum over m 0.288811895 0.308669064 0.597480959 -0.019857169 19598 s 1 0.004306052 0.006190523 0.010496575 -0.001884471 19599 sum over m 0.004306052 0.006190523 0.010496575 -0.001884471 19600 sum over m+mul 0.293117947 0.314859587 0.607977534 -0.021741640 19601 px 0 0.998332191 0.999186684 1.997518875 -0.000854493 19602 py 0 0.998305798 0.999157397 1.997463195 -0.000851599 19603 pz 0 0.998305798 0.999157397 1.997463195 -0.000851599 19604 sum over m 2.994943787 2.997501478 5.992445265 -0.002557691 19605 px 1 0.105496499 0.163052590 0.268549089 -0.057556090 19606 py 1 0.105947238 0.163445886 0.269393124 -0.057498648 19607 pz 1 0.105947238 0.163445881 0.269393119 -0.057498643 19608 sum over m 0.317390976 0.489944357 0.807335332 -0.172553381 19609 sum over m+mul 3.312334763 3.487445835 6.799780597 -0.175111072 19610 d3z^2-r^2 0 0.947911685 0.290445269 1.238356954 0.657466415 19611 dx^2-y^2 0 0.947850617 0.290482341 1.238332958 0.657368276 19612 dxy 0 0.876787900 0.495283566 1.372071465 0.381504334 19613 dxz 0 0.876787898 0.495283573 1.372071471 0.381504326 19614 dyz 0 0.876707636 0.495239152 1.371946789 0.381468484 19615 sum over m 4.526045736 2.066733901 6.592779637 2.459311835 19616 sum over m+mul 4.526045736 2.066733901 6.592779637 2.459311835 19617 19618 6 Fe Up spin Down spin Sum Diff 19619 multiple 19620 s 0 0.288546380 0.308366964 0.596913344 -0.019820584 19621 sum over m 0.288546380 0.308366964 0.596913344 -0.019820584 19622 s 1 0.004315028 0.006206098 0.010521126 -0.001891070 19623 sum over m 0.004315028 0.006206098 0.010521126 -0.001891070 19624 sum over m+mul 0.292861408 0.314573062 0.607434470 -0.021711654 19625 px 0 0.998326104 0.999180438 1.997506542 -0.000854334 19626 py 0 0.998300575 0.999152203 1.997452778 -0.000851627 19627 pz 0 0.998326105 0.999180437 1.997506542 -0.000854333 19628 sum over m 2.994952784 2.997513078 5.992465862 -0.002560294 19629 px 1 0.105537583 0.163060711 0.268598295 -0.057523128 19630 py 1 0.105983197 0.163442189 0.269425386 -0.057458992 19631 pz 1 0.105537585 0.163060722 0.268598307 -0.057523137 19632 sum over m 0.317058365 0.489563622 0.806621987 -0.172505257 19633 sum over m+mul 3.312011149 3.487076700 6.799087849 -0.175065551 19634 d3z^2-r^2 0 0.947779482 0.290580216 1.238359697 0.657199266 19635 dx^2-y^2 0 0.947834041 0.290516301 1.238350341 0.657317740 19636 dxy 0 0.876727484 0.495308710 1.372036194 0.381418774 19637 dxz 0 0.876768349 0.495280135 1.372048484 0.381488214 19638 dyz 0 0.876727511 0.495308791 1.372036301 0.381418720 19639 sum over m 4.525836866 2.066994152 6.592831018 2.458842715 19640 sum over m+mul 4.525836866 2.066994152 6.592831018 2.458842715 19641 19642 7 Fe Up spin Down spin Sum Diff 19643 multiple 19644 s 0 0.288546380 0.308366965 0.596913345 -0.019820585 19645 sum over m 0.288546380 0.308366965 0.596913345 -0.019820585 19646 s 1 0.004315028 0.006206098 0.010521126 -0.001891070 19647 sum over m 0.004315028 0.006206098 0.010521126 -0.001891070 19648 sum over m+mul 0.292861408 0.314573063 0.607434471 -0.021711655 19649 px 0 0.998326104 0.999180437 1.997506541 -0.000854334 19650 py 0 0.998326105 0.999180437 1.997506542 -0.000854333 19651 pz 0 0.998300575 0.999152202 1.997452778 -0.000851627 19652 sum over m 2.994952784 2.997513077 5.992465861 -0.002560294 19653 px 1 0.105537582 0.163060711 0.268598293 -0.057523129 19654 py 1 0.105537585 0.163060726 0.268598311 -0.057523142 19655 pz 1 0.105983202 0.163442190 0.269425392 -0.057458988 19656 sum over m 0.317058369 0.489563627 0.806621996 -0.172505258 19657 sum over m+mul 3.312011152 3.487076704 6.799087857 -0.175065552 19658 d3z^2-r^2 0 0.947861365 0.290484456 1.238345821 0.657376910 19659 dx^2-y^2 0 0.947752140 0.290612025 1.238364166 0.657140115 19660 dxy 0 0.876768356 0.495280147 1.372048503 0.381488210 19661 dxz 0 0.876727487 0.495308730 1.372036217 0.381418758 19662 dyz 0 0.876727516 0.495308806 1.372036322 0.381418710 19663 sum over m 4.525836865 2.066994163 6.592831029 2.458842702 19664 sum over m+mul 4.525836865 2.066994163 6.592831029 2.458842702 19665 19666 8 Fe Up spin Down spin Sum Diff 19667 multiple 19668 s 0 0.288184042 0.307985020 0.596169061 -0.019800978 19669 sum over m 0.288184042 0.307985020 0.596169061 -0.019800978 19670 s 1 0.004335040 0.006228536 0.010563576 -0.001893496 19671 sum over m 0.004335040 0.006228536 0.010563576 -0.001893496 19672 sum over m+mul 0.292519082 0.314213556 0.606732638 -0.021694474 19673 px 0 0.998324604 0.999179129 1.997503733 -0.000854524 19674 py 0 0.998324605 0.999179129 1.997503734 -0.000854523 19675 pz 0 0.998324605 0.999179128 1.997503733 -0.000854523 19676 sum over m 2.994973814 2.997537385 5.992511200 -0.002563571 19677 px 1 0.105547294 0.163036578 0.268583871 -0.057489284 19678 py 1 0.105547296 0.163036594 0.268583890 -0.057489297 19679 pz 1 0.105547301 0.163036594 0.268583894 -0.057489293 19680 sum over m 0.316641891 0.489109765 0.805751656 -0.172467874 19681 sum over m+mul 3.311615705 3.486647151 6.798262856 -0.175031445 19682 d3z^2-r^2 0 0.947736736 0.290625900 1.238362636 0.657110837 19683 dx^2-y^2 0 0.947736727 0.290625872 1.238362599 0.657110855 19684 dxy 0 0.876725147 0.495337174 1.372062321 0.381387973 19685 dxz 0 0.876725149 0.495337202 1.372062351 0.381387946 19686 dyz 0 0.876725177 0.495337279 1.372062456 0.381387898 19687 sum over m 4.525648936 2.067263428 6.592912364 2.458385509 19688 sum over m+mul 4.525648936 2.067263428 6.592912364 2.458385509 19689 19690 9 Fe Up spin Down spin Sum Diff 19691 multiple 19692 s 0 0.288677645 0.308521458 0.597199103 -0.019843813 19693 sum over m 0.288677645 0.308521458 0.597199103 -0.019843813 19694 s 1 0.004310692 0.006198334 0.010509026 -0.001887643 19695 sum over m 0.004310692 0.006198334 0.010509026 -0.001887643 19696 sum over m+mul 0.292988337 0.314719793 0.607708129 -0.021731456 19697 px 0 0.998317831 0.999170720 1.997488551 -0.000852889 19698 py 0 0.998317832 0.999170720 1.997488552 -0.000852888 19699 pz 0 0.998317832 0.999170720 1.997488551 -0.000852888 19700 sum over m 2.994953495 2.997512159 5.992465654 -0.002558664 19701 px 1 0.105754054 0.163266063 0.269020117 -0.057512009 19702 py 1 0.105754058 0.163266079 0.269020137 -0.057512021 19703 pz 1 0.105754061 0.163266077 0.269020138 -0.057512016 19704 sum over m 0.317262173 0.489798218 0.807060391 -0.172536045 19705 sum over m+mul 3.312215668 3.487310377 6.799526045 -0.175094709 19706 d3z^2-r^2 0 0.947838458 0.290512986 1.238351445 0.657325472 19707 dx^2-y^2 0 0.947838432 0.290512927 1.238351359 0.657325505 19708 dxy 0 0.876747018 0.495289345 1.372036363 0.381457674 19709 dxz 0 0.876747018 0.495289364 1.372036382 0.381457654 19710 dyz 0 0.876747047 0.495289441 1.372036487 0.381457606 19711 sum over m 4.525917973 2.066894063 6.592812036 2.459023910 19712 sum over m+mul 4.525917973 2.066894063 6.592812036 2.459023910 19713 19714 10 Fe Up spin Down spin Sum Diff 19715 multiple 19716 s 0 0.288677645 0.308521458 0.597199103 -0.019843813 19717 sum over m 0.288677645 0.308521458 0.597199103 -0.019843813 19718 s 1 0.004310692 0.006198334 0.010509026 -0.001887643 19719 sum over m 0.004310692 0.006198334 0.010509026 -0.001887643 19720 sum over m+mul 0.292988337 0.314719793 0.607708129 -0.021731456 19721 px 0 0.998317831 0.999170720 1.997488551 -0.000852889 19722 py 0 0.998317832 0.999170720 1.997488552 -0.000852888 19723 pz 0 0.998317832 0.999170720 1.997488551 -0.000852888 19724 sum over m 2.994953495 2.997512159 5.992465654 -0.002558664 19725 px 1 0.105754054 0.163266063 0.269020117 -0.057512009 19726 py 1 0.105754058 0.163266079 0.269020137 -0.057512021 19727 pz 1 0.105754061 0.163266077 0.269020138 -0.057512016 19728 sum over m 0.317262173 0.489798218 0.807060391 -0.172536045 19729 sum over m+mul 3.312215668 3.487310377 6.799526045 -0.175094709 19730 d3z^2-r^2 0 0.947838458 0.290512986 1.238351445 0.657325472 19731 dx^2-y^2 0 0.947838432 0.290512927 1.238351359 0.657325505 19732 dxy 0 0.876747018 0.495289345 1.372036363 0.381457674 19733 dxz 0 0.876747018 0.495289364 1.372036382 0.381457654 19734 dyz 0 0.876747047 0.495289441 1.372036487 0.381457606 19735 sum over m 4.525917973 2.066894063 6.592812035 2.459023910 19736 sum over m+mul 4.525917973 2.066894063 6.592812035 2.459023910 19737 19738 11 Fe Up spin Down spin Sum Diff 19739 multiple 19740 s 0 0.288677645 0.308521458 0.597199103 -0.019843813 19741 sum over m 0.288677645 0.308521458 0.597199103 -0.019843813 19742 s 1 0.004310692 0.006198334 0.010509026 -0.001887643 19743 sum over m 0.004310692 0.006198334 0.010509026 -0.001887643 19744 sum over m+mul 0.292988337 0.314719793 0.607708129 -0.021731456 19745 px 0 0.998317831 0.999170720 1.997488551 -0.000852889 19746 py 0 0.998317832 0.999170720 1.997488552 -0.000852888 19747 pz 0 0.998317832 0.999170720 1.997488551 -0.000852888 19748 sum over m 2.994953495 2.997512159 5.992465654 -0.002558664 19749 px 1 0.105754054 0.163266063 0.269020117 -0.057512009 19750 py 1 0.105754058 0.163266079 0.269020137 -0.057512021 19751 pz 1 0.105754061 0.163266077 0.269020138 -0.057512016 19752 sum over m 0.317262173 0.489798218 0.807060391 -0.172536045 19753 sum over m+mul 3.312215668 3.487310377 6.799526045 -0.175094709 19754 d3z^2-r^2 0 0.947838458 0.290512986 1.238351445 0.657325472 19755 dx^2-y^2 0 0.947838432 0.290512927 1.238351359 0.657325505 19756 dxy 0 0.876747018 0.495289345 1.372036363 0.381457674 19757 dxz 0 0.876747018 0.495289364 1.372036382 0.381457654 19758 dyz 0 0.876747047 0.495289441 1.372036487 0.381457606 19759 sum over m 4.525917973 2.066894062 6.592812036 2.459023911 19760 sum over m+mul 4.525917973 2.066894062 6.592812036 2.459023911 19761 19762 12 Fe Up spin Down spin Sum Diff 19763 multiple 19764 s 0 0.288677645 0.308521458 0.597199103 -0.019843813 19765 sum over m 0.288677645 0.308521458 0.597199103 -0.019843813 19766 s 1 0.004310692 0.006198334 0.010509026 -0.001887643 19767 sum over m 0.004310692 0.006198334 0.010509026 -0.001887643 19768 sum over m+mul 0.292988337 0.314719793 0.607708129 -0.021731456 19769 px 0 0.998317831 0.999170720 1.997488551 -0.000852889 19770 py 0 0.998317832 0.999170720 1.997488552 -0.000852888 19771 pz 0 0.998317832 0.999170720 1.997488551 -0.000852888 19772 sum over m 2.994953495 2.997512159 5.992465654 -0.002558664 19773 px 1 0.105754054 0.163266063 0.269020117 -0.057512009 19774 py 1 0.105754058 0.163266079 0.269020137 -0.057512021 19775 pz 1 0.105754061 0.163266077 0.269020138 -0.057512016 19776 sum over m 0.317262173 0.489798218 0.807060391 -0.172536045 19777 sum over m+mul 3.312215668 3.487310377 6.799526045 -0.175094709 19778 d3z^2-r^2 0 0.947838458 0.290512986 1.238351445 0.657325472 19779 dx^2-y^2 0 0.947838432 0.290512927 1.238351359 0.657325505 19780 dxy 0 0.876747018 0.495289345 1.372036363 0.381457674 19781 dxz 0 0.876747018 0.495289364 1.372036382 0.381457654 19782 dyz 0 0.876747047 0.495289441 1.372036487 0.381457606 19783 sum over m 4.525917973 2.066894062 6.592812035 2.459023910 19784 sum over m+mul 4.525917973 2.066894062 6.592812035 2.459023910 19785 19786 13 Fe Up spin Down spin Sum Diff 19787 multiple 19788 s 0 0.288677645 0.308521458 0.597199103 -0.019843813 19789 sum over m 0.288677645 0.308521458 0.597199103 -0.019843813 19790 s 1 0.004310692 0.006198334 0.010509026 -0.001887643 19791 sum over m 0.004310692 0.006198334 0.010509026 -0.001887643 19792 sum over m+mul 0.292988337 0.314719793 0.607708129 -0.021731456 19793 px 0 0.998317831 0.999170720 1.997488551 -0.000852889 19794 py 0 0.998317832 0.999170720 1.997488552 -0.000852888 19795 pz 0 0.998317832 0.999170720 1.997488551 -0.000852888 19796 sum over m 2.994953495 2.997512159 5.992465654 -0.002558664 19797 px 1 0.105754054 0.163266063 0.269020117 -0.057512009 19798 py 1 0.105754058 0.163266079 0.269020137 -0.057512021 19799 pz 1 0.105754061 0.163266077 0.269020138 -0.057512016 19800 sum over m 0.317262173 0.489798218 0.807060391 -0.172536045 19801 sum over m+mul 3.312215668 3.487310377 6.799526045 -0.175094709 19802 d3z^2-r^2 0 0.947838458 0.290512986 1.238351445 0.657325472 19803 dx^2-y^2 0 0.947838432 0.290512927 1.238351359 0.657325505 19804 dxy 0 0.876747018 0.495289345 1.372036363 0.381457674 19805 dxz 0 0.876747018 0.495289364 1.372036382 0.381457654 19806 dyz 0 0.876747047 0.495289441 1.372036487 0.381457606 19807 sum over m 4.525917973 2.066894063 6.592812036 2.459023910 19808 sum over m+mul 4.525917973 2.066894063 6.592812036 2.459023910 19809 19810 14 Fe Up spin Down spin Sum Diff 19811 multiple 19812 s 0 0.288677645 0.308521458 0.597199103 -0.019843813 19813 sum over m 0.288677645 0.308521458 0.597199103 -0.019843813 19814 s 1 0.004310692 0.006198334 0.010509026 -0.001887643 19815 sum over m 0.004310692 0.006198334 0.010509026 -0.001887643 19816 sum over m+mul 0.292988337 0.314719793 0.607708129 -0.021731456 19817 px 0 0.998317831 0.999170720 1.997488551 -0.000852889 19818 py 0 0.998317832 0.999170720 1.997488552 -0.000852888 19819 pz 0 0.998317832 0.999170720 1.997488551 -0.000852888 19820 sum over m 2.994953495 2.997512159 5.992465654 -0.002558664 19821 px 1 0.105754054 0.163266063 0.269020117 -0.057512009 19822 py 1 0.105754058 0.163266079 0.269020137 -0.057512021 19823 pz 1 0.105754061 0.163266077 0.269020138 -0.057512016 19824 sum over m 0.317262173 0.489798218 0.807060391 -0.172536045 19825 sum over m+mul 3.312215668 3.487310377 6.799526045 -0.175094709 19826 d3z^2-r^2 0 0.947838458 0.290512986 1.238351445 0.657325472 19827 dx^2-y^2 0 0.947838432 0.290512927 1.238351359 0.657325505 19828 dxy 0 0.876747018 0.495289344 1.372036363 0.381457674 19829 dxz 0 0.876747018 0.495289364 1.372036382 0.381457654 19830 dyz 0 0.876747047 0.495289441 1.372036487 0.381457606 19831 sum over m 4.525917973 2.066894062 6.592812035 2.459023911 19832 sum over m+mul 4.525917973 2.066894062 6.592812035 2.459023911 19833 19834 15 Fe Up spin Down spin Sum Diff 19835 multiple 19836 s 0 0.288677645 0.308521458 0.597199103 -0.019843813 19837 sum over m 0.288677645 0.308521458 0.597199103 -0.019843813 19838 s 1 0.004310692 0.006198334 0.010509026 -0.001887643 19839 sum over m 0.004310692 0.006198334 0.010509026 -0.001887643 19840 sum over m+mul 0.292988337 0.314719793 0.607708129 -0.021731456 19841 px 0 0.998317831 0.999170720 1.997488551 -0.000852889 19842 py 0 0.998317832 0.999170720 1.997488552 -0.000852888 19843 pz 0 0.998317832 0.999170720 1.997488551 -0.000852888 19844 sum over m 2.994953495 2.997512159 5.992465654 -0.002558664 19845 px 1 0.105754054 0.163266063 0.269020117 -0.057512009 19846 py 1 0.105754058 0.163266079 0.269020137 -0.057512021 19847 pz 1 0.105754061 0.163266077 0.269020138 -0.057512016 19848 sum over m 0.317262173 0.489798218 0.807060391 -0.172536045 19849 sum over m+mul 3.312215668 3.487310377 6.799526045 -0.175094710 19850 d3z^2-r^2 0 0.947838458 0.290512986 1.238351445 0.657325472 19851 dx^2-y^2 0 0.947838432 0.290512927 1.238351359 0.657325505 19852 dxy 0 0.876747018 0.495289345 1.372036363 0.381457674 19853 dxz 0 0.876747018 0.495289364 1.372036382 0.381457654 19854 dyz 0 0.876747047 0.495289441 1.372036487 0.381457606 19855 sum over m 4.525917973 2.066894063 6.592812036 2.459023910 19856 sum over m+mul 4.525917973 2.066894063 6.592812036 2.459023910 19857 19858 16 Fe Up spin Down spin Sum Diff 19859 multiple 19860 s 0 0.288677645 0.308521458 0.597199103 -0.019843813 19861 sum over m 0.288677645 0.308521458 0.597199103 -0.019843813 19862 s 1 0.004310692 0.006198334 0.010509026 -0.001887643 19863 sum over m 0.004310692 0.006198334 0.010509026 -0.001887643 19864 sum over m+mul 0.292988337 0.314719793 0.607708129 -0.021731456 19865 px 0 0.998317831 0.999170720 1.997488551 -0.000852889 19866 py 0 0.998317832 0.999170720 1.997488552 -0.000852888 19867 pz 0 0.998317832 0.999170720 1.997488551 -0.000852888 19868 sum over m 2.994953495 2.997512159 5.992465654 -0.002558664 19869 px 1 0.105754054 0.163266063 0.269020117 -0.057512009 19870 py 1 0.105754058 0.163266079 0.269020137 -0.057512021 19871 pz 1 0.105754061 0.163266077 0.269020138 -0.057512016 19872 sum over m 0.317262173 0.489798218 0.807060391 -0.172536045 19873 sum over m+mul 3.312215668 3.487310377 6.799526045 -0.175094709 19874 d3z^2-r^2 0 0.947838458 0.290512986 1.238351445 0.657325472 19875 dx^2-y^2 0 0.947838432 0.290512927 1.238351359 0.657325505 19876 dxy 0 0.876747018 0.495289345 1.372036363 0.381457674 19877 dxz 0 0.876747018 0.495289364 1.372036382 0.381457654 19878 dyz 0 0.876747047 0.495289441 1.372036487 0.381457606 19879 sum over m 4.525917973 2.066894062 6.592812035 2.459023911 19880 sum over m+mul 4.525917973 2.066894062 6.592812035 2.459023911 19881 19882*********************************************************** 19883*********************************************************** 19884 Dipole moment (Debye) 19885*********************************************************** 19886*********************************************************** 19887 19888 Absolute D 1169.79465378 19889 19890 Dx Dy Dz 19891 Total -675.38125651 -675.38125910 -675.38125915 19892 Core 2313.00921049 2313.00921049 2313.00921049 19893 Electron -2988.39046700 -2988.39046959 -2988.39046964 19894 Back ground -0.00000000 -0.00000000 -0.00000000 19895 19896*********************************************************** 19897*********************************************************** 19898 xyz-coordinates (Ang) and forces (Hartree/Bohr) 19899*********************************************************** 19900*********************************************************** 19901 19902<coordinates.forces 19903 16 19904 1 Fe 0.00000 0.00000 0.00000 -0.000000000003 -0.000000000001 0.000000000000 19905 2 Fe 0.00000 0.00000 2.86640 -0.000000000000 -0.000000000001 -0.000000000001 19906 3 Fe 0.00000 2.86640 0.00000 -0.000000000000 0.000000000000 0.000000000000 19907 4 Fe 0.00000 2.86640 2.86640 0.000000000001 0.000000000001 -0.000000000001 19908 5 Fe 2.86640 0.00000 0.00000 0.000000000002 0.000000000001 0.000000000000 19909 6 Fe 2.86640 0.00000 2.86640 0.000000000002 0.000000000001 -0.000000000001 19910 7 Fe 2.86640 2.86640 0.00000 -0.000000000001 -0.000000000001 0.000000000000 19911 8 Fe 2.86640 2.86640 2.86640 0.000000000000 -0.000000000001 -0.000000000001 19912 9 Fe 1.43320 1.43320 1.43320 -0.000089355815 -0.000089356420 -0.000089374222 19913 10 Fe 1.43320 1.43320 4.29960 -0.000089355901 -0.000089356411 0.000089374213 19914 11 Fe 1.43320 4.29960 1.43320 -0.000089355820 0.000089356425 -0.000089374226 19915 12 Fe 1.43320 4.29960 4.29960 -0.000089355906 0.000089356416 0.000089374217 19916 13 Fe 4.29960 1.43320 1.43320 0.000089355904 -0.000089356418 -0.000089374218 19917 14 Fe 4.29960 1.43320 4.29960 0.000089355819 -0.000089356426 0.000089374227 19918 15 Fe 4.29960 4.29960 1.43320 0.000089355903 0.000089356413 -0.000089374213 19919 16 Fe 4.29960 4.29960 4.29960 0.000089355817 0.000089356422 0.000089374222 19920coordinates.forces> 19921 19922*********************************************************** 19923*********************************************************** 19924 Fractional coordinates of the final structure 19925*********************************************************** 19926*********************************************************** 19927 19928 1 Fe 0.00000000000000 0.00000000000000 0.00000000000000 19929 2 Fe 0.00000000000000 0.00000000000000 0.50000000000000 19930 3 Fe 0.00000000000000 0.50000000000000 0.00000000000000 19931 4 Fe 0.00000000000000 0.50000000000000 0.50000000000000 19932 5 Fe 0.50000000000000 0.00000000000000 0.00000000000000 19933 6 Fe 0.50000000000000 0.00000000000000 0.50000000000000 19934 7 Fe 0.50000000000000 0.50000000000000 0.00000000000000 19935 8 Fe 0.50000000000000 0.50000000000000 0.50000000000000 19936 9 Fe 0.25000000000000 0.25000000000000 0.25000000000000 19937 10 Fe 0.25000000000000 0.25000000000000 0.75000000000000 19938 11 Fe 0.25000000000000 0.75000000000000 0.25000000000000 19939 12 Fe 0.25000000000000 0.75000000000000 0.75000000000000 19940 13 Fe 0.75000000000000 0.25000000000000 0.25000000000000 19941 14 Fe 0.75000000000000 0.25000000000000 0.75000000000000 19942 15 Fe 0.75000000000000 0.75000000000000 0.25000000000000 19943 16 Fe 0.75000000000000 0.75000000000000 0.75000000000000 19944 19945*********************************************************** 19946*********************************************************** 19947 Computational Time (second) 19948*********************************************************** 19949*********************************************************** 19950 19951 Elapsed.Time. 257.845 19952 19953 Min_ID Min_Time Max_ID Max_Time 19954 Total Computational Time = 12 257.811 0 257.845 19955 readfile = 12 4.508 8 4.536 19956 truncation = 0 0.000 0 0.000 19957 MD_pac = 14 0.000 11 0.000 19958 OutData = 9 0.000 0 0.004 19959 DFT = 15 252.634 6 252.634 19960 19961*** In DFT *** 19962 19963 Set_OLP_Kin = 7 1.385 6 1.417 19964 Set_Nonlocal = 6 2.761 7 2.793 19965 Set_ProExpn_VNA = 8 3.061 10 3.160 19966 Set_Hamiltonian = 15 18.812 0 18.813 19967 Poisson = 14 0.035 4 0.040 19968 Diagonalization = 0 211.975 15 211.976 19969 Mixing_DM = 14 0.652 3 0.652 19970 Force = 10 2.997 5 2.997 19971 Total_Energy = 9 1.344 0 1.344 19972 Set_Aden_Grid = 10 0.036 8 0.135 19973 Set_Orbitals_Grid = 15 0.315 6 0.327 19974 Set_Density_Grid = 2 8.997 5 9.007 19975 RestartFileDFT = 0 0.008 8 0.011 19976 Mulliken_Charge = 11 0.021 6 0.023 19977 FFT(2D)_Density = 14 0.053 3 0.054 19978 Others = 6 0.025 2 0.041 19979