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 Thu Mar 31 09:58:56 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name Si # 18level.of.stdout 1 # default=1 (1-3) 19level.of.fileout 1 # default=1 (0-2) 20 21# 22# Definition of Atomic Species 23# 24 25Species.Number 2 26<Definition.of.Atomic.Species 27 Si Si7.0-s2p2d1 Si_CA13 28 proj1 Si7.0-s1p1d1f1 Si_CA13 29Definition.of.Atomic.Species> 30 31# 32# Atoms 33# 34 35Atoms.Number 2 36Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU 37<Atoms.SpeciesAndCoordinates 38 1 Si 0.25000000000000 0.25000000000000 0.25000000000000 2.0 2.0 39 2 Si 0.00000000000000 0.00000000000000 0.00000000000000 2.0 2.0 40Atoms.SpeciesAndCoordinates> 41Atoms.UnitVectors.Unit AU # Ang|AU 42<Atoms.UnitVectors 43 5.10 0.00 5.10 44 0.00 5.10 5.10 45 5.10 5.10 0.00 46Atoms.UnitVectors> 47 48# 49# SCF or Electronic System 50# 51 52scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE 53scf.SpinPolarization off # On|Off|NC 54scf.SpinOrbit.Coupling off # On|Off, default=off 55scf.ElectronicTemperature 300.0 # default=300 (K) 56scf.energycutoff 350.0 # default=150 (Ry) 57scf.maxIter 40 # default=40 58scf.EigenvalueSolver band # DC|GDC|Cluster|Band 59scf.Kgrid 5 5 5 # means n1 x n2 x n3 60scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 61scf.Init.Mixing.Weight 0.20 # default=0.30 62scf.Min.Mixing.Weight 0.001 # default=0.001 63scf.Max.Mixing.Weight 0.500 # default=0.40 64scf.Mixing.History 7 # default=5 65scf.Mixing.StartPulay 7 # default=6 66scf.Mixing.EveryPulay 1 # default=6 67scf.criterion 1.0e-12 # default=1.0e-6 (Hartree) 68scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx 69 70# 71# MD or Geometry Optimization 72# 73 74MD.Type nomd # Nomd|Constant_Energy_MD|Opt 75MD.maxIter 1 # default=1 76MD.TimeStep 1 # default=0.5 (fs) 77MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr) 78 79# 80# Band dispersion 81# 82 83Band.dispersion on # on|off, default=off 84<Band.KPath.UnitCell 85 10.20 0.00 0.00 86 0.00 10.20 0.00 87 0.00 0.00 10.20 88Band.KPath.UnitCell> 89# if <Band.KPath.UnitCell does not exist, 90# the reciprical lattice vector is employed. 91Band.Nkpath 4 92<Band.kpath 93 25 0.5 0.5 0.5 0.0 0.0 0.0 L G 94 25 0.0 0.0 0.0 1.0 0.0 0.0 G X 95 25 1.0 0.0 0.0 0.75 0.75 0.0 X K 96 25 0.75 0.75 0.0 0.0 0.0 0.0 K G 97Band.kpath> 98# 25 1.0 0.5 0.0 0.5 0.5 0.5 W L 99# 25 1.0 0.0 0.0 1.0 0.5 0.0 X W 100# 25 1.0 0.5 0.0 0.75 0.75 0.0 W K 101# 102# MO output 103# 104 105MO.fileout off # on|off 106num.HOMOs 4 # default=2 107num.LUMOs 1 # default=2 108 109MO.Nkpoint 1 # default=1 110<MO.kpoint 111 0.0 0.0 0.0 112MO.kpoint> 113 114# 115# DOS and PDOS 116# 117 118Dos.fileout off # on|off, default=off 119Dos.Erange -20.0 20.0 # default = -20 20 120Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3 121 122HS.fileout off # on|off, default=off 123 124 125# 126# Generation of Wannier functions 127# 128 129 130Wannier.Func.Calc on # on|off, default=off 131Wannier.Func.Num 8 # default=0 132Wannier.Outer.Window.Bottom -14.0 # default=-10.0 (eV) 133Wannier.Outer.Window.Top 11.0 # default= 10.0 (eV) 134Wannier.Inner.Window.Bottom 0.0 # default= 0.0 (eV) 135Wannier.Inner.Window.Top 0.0 # default= 0.0 (eV) 136Wannier.Initial.Guess on # on|off, default=on 137 138Wannier.Initial.Projectors.Unit FRAC # AU, ANG or FRAC 139<Wannier.Initial.Projectors 140 proj1-sp3 0.250 0.250 0.250 -1.0 0.0 0.0 0.0 0.0 -1.0 141 proj1-sp3 0.000 0.000 0.000 0.0 0.0 1.0 1.0 0.0 0.0 142Wannier.Initial.Projectors> 143 144Wannier.Kgrid 8 8 8 # default=4x4x4 145Wannier.MaxShells 12 # default=12 146Wannier.Interpolated.Bands on # on|off, default=off 147 148Wannier.Function.Plot on # on|off, default=off 149Wannier.Function.Plot.SuperCells 1 1 1 # default=0 0 0 150 151 152 153Wannier.Dis.Mixing.Para 0.5 # default=0.5 154Wannier.Dis.Conv.Criterion 1e-10 # default=1e-8 155Wannier.Dis.SCF.Max.Steps 2000 # default=200 156Wannier.Minimizing.Max.Steps 200 # default=200 157Wannier.Minimizing.Scheme 2 # 0=SD, 1=CG, 2=SD+CG 158Wannier.Minimizing.StepLength 0.1 # default=2.0 159Wannier.Minimizing.Secant.Steps 5 # default=5 160Wannier.Minimizing.Secant.StepLength 0.5 # default=2.0 161Wannier.Minimizing.Conv.Criterion 1e-8 # default=1e-8 162 163Wannier.Readin.Overlap.Matrix off # on|off, default=off 164 165scf.restart off 166 167 168 169*********************************************************** 170*********************************************************** 171 172 Required cutoff energy (Ryd) for 3D-grids = 350.0000 173 Used cutoff energy (Ryd) for 3D-grids = 348.6236, 348.6236, 348.6236 174 Num. of grids of a-, b-, and c-axes = 35, 35, 35 175 176 Num.Grid1. 35 177 Num.Grid2. 35 178 Num.Grid3. 35 179 180 181 Cell_Volume = 265.302000000000 (Bohr^3) 182 GridVol = 0.006187801749 (Bohr^3) 183 Cell vectors (bohr) of the grid cell (gtv) 184 gtv_a = 0.145714285714, 0.000000000000, 0.145714285714 185 gtv_b = 0.000000000000, 0.145714285714, 0.145714285714 186 gtv_c = 0.145714285714, 0.145714285714, 0.000000000000 187 |gtv_a| = 0.206071119089 188 |gtv_b| = 0.206071119089 189 |gtv_c| = 0.206071119089 190 191*********************************************************** 192*********************************************************** 193 194 195*********************************************************** 196*********************************************************** 197 SCF history at MD= 1 198*********************************************************** 199*********************************************************** 200 201 SCF= 1 NormRD= 1.000000000000 Uele= -2.378825402222 202 SCF= 2 NormRD= 0.700087230184 Uele= -2.408492471011 203 SCF= 3 NormRD= 0.427409610806 Uele= -2.445932730692 204 SCF= 4 NormRD= 0.216501469214 Uele= -2.469723716797 205 SCF= 5 NormRD= 0.110068260206 Uele= -2.478568191651 206 SCF= 6 NormRD= 0.056024841375 Uele= -2.481828971536 207 SCF= 7 NormRD= 0.028516703567 Uele= -2.483003726585 208 SCF= 8 NormRD= 0.000497144266 Uele= -2.483698501447 209 SCF= 9 NormRD= 0.000027507012 Uele= -2.483554654581 210 SCF= 10 NormRD= 0.000000748700 Uele= -2.483551152717 211 SCF= 11 NormRD= 0.000000047573 Uele= -2.483551380934 212 SCF= 12 NormRD= 0.000000004181 Uele= -2.483551367653 213 SCF= 13 NormRD= 0.000000001939 Uele= -2.483551366967 214 SCF= 14 NormRD= 0.000000000003 Uele= -2.483551366374 215 SCF= 15 NormRD= 0.000000000000 Uele= -2.483551366374 216 217******************************************************* 218 Total energy (Hartree) at MD = 1 219******************************************************* 220 221 Uele. -2.483551366374 222 223 Ukin. 3.066039697253 224 UH0. -146.847338448912 225 UH1. 0.029821169819 226 Una. -3.420342896450 227 Unl. 1.189631866681 228 Uxc0. -1.424943924005 229 Uxc1. -1.424943924005 230 Ucore. 140.557475303542 231 Uhub. 0.000000000000 232 Ucs. 0.000000000000 233 Uzs. 0.000000000000 234 Uzo. 0.000000000000 235 Uef. 0.000000000000 236 UvdW 0.000000000000 237 Utot. -8.274601156077 238 239 Note: 240 241 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 242 243 Uene: band energy 244 Ukin: kinetic energy 245 UH0: electric part of screened Coulomb energy 246 UH1: difference electron-electron Coulomb energy 247 Una: neutral atom potential energy 248 Unl: non-local potential energy 249 Uxc0: exchange-correlation energy for alpha spin 250 Uxc1: exchange-correlation energy for beta spin 251 Ucore: core-core Coulomb energy 252 Uhub: LDA+U energy 253 Ucs: constraint energy for spin orientation 254 Uzs: Zeeman term for spin magnetic moment 255 Uzo: Zeeman term for orbital magnetic moment 256 Uef: electric energy by electric field 257 UvdW: semi-empirical vdW energy 258 259 (see also PRB 72, 045121(2005) for the energy contributions) 260 261 262 263 Chemical potential (Hartree) -0.112733754358 264 265*********************************************************** 266*********************************************************** 267 Eigenvalues (Hartree) of SCF KS-eq. 268*********************************************************** 269*********************************************************** 270 271 Chemical Potential (Hatree) = -0.11273375435849 272 Number of States = 7.99999999999993 273 Eigenvalues 274 Up-spin Down-spin 275 276 kloop=0 277 k1= -0.40000 k2= -0.40000 k3= -0.40000 278 279 1 -0.49640572276883 -0.49640572276883 280 2 -0.35640039462539 -0.35640039462539 281 3 -0.16412123707342 -0.16412123707342 282 4 -0.16412085167938 -0.16412085167938 283 5 -0.05752104489929 -0.05752104489929 284 6 0.00779856198145 0.00779856198145 285 7 0.00779892350630 0.00779892350630 286 8 0.23107584817940 0.23107584817940 287 9 0.23107794501261 0.23107794501261 288 10 0.23472508633238 0.23472508633238 289 11 0.30865979808212 0.30865979808212 290 12 0.39420108330235 0.39420108330235 291 13 0.39420333783784 0.39420333783784 292 14 0.48955862617957 0.48955862617957 293 15 0.65539750046122 0.65539750046122 294 16 0.70039207399937 0.70039207399937 295 17 0.70039261743881 0.70039261743881 296 18 0.85626414819273 0.85626414819273 297 19 0.85626597985650 0.85626597985650 298 20 0.87206708663003 0.87206708663003 299 21 1.16599035784226 1.16599035784226 300 22 1.16600209824633 1.16600209824633 301 23 1.54674414233270 1.54674414233270 302 24 1.54676239614754 1.54676239614754 303 25 2.96564986020555 2.96564986020555 304 26 4.14168307227546 4.14168307227546 305 306 kloop=1 307 k1= -0.40000 k2= -0.40000 k3= -0.20000 308 309 1 -0.49822097260932 -0.49822097260932 310 2 -0.31956217054990 -0.31956217054990 311 3 -0.22060962740601 -0.22060962740601 312 4 -0.19685732200484 -0.19685732200484 313 5 -0.05377709132861 -0.05377709132861 314 6 0.04573830632246 0.04573830632246 315 7 0.06600815319076 0.06600815319076 316 8 0.08306402335764 0.08306402335764 317 9 0.27377709098045 0.27377709098045 318 10 0.27937951170773 0.27937951170773 319 11 0.32436026977232 0.32436026977232 320 12 0.36958362598300 0.36958362598300 321 13 0.48451088535495 0.48451088535495 322 14 0.51622084459279 0.51622084459279 323 15 0.60470655947797 0.60470655947797 324 16 0.62154109446933 0.62154109446933 325 17 0.67363862968630 0.67363862968630 326 18 0.71707369333361 0.71707369333361 327 19 0.82940599259370 0.82940599259370 328 20 0.94411901362482 0.94411901362482 329 21 0.94511611779709 0.94511611779709 330 22 1.39385179765293 1.39385179765293 331 23 2.17203865632738 2.17203865632738 332 24 3.20663239195979 3.20663239195979 333 25 3.34062261865475 3.34062261865475 334 26 4.38490138979682 4.38490138979682 335 336 kloop=2 337 k1= -0.40000 k2= -0.40000 k3= 0.00000 338 339 1 -0.46569477540483 -0.46569477540483 340 2 -0.35116775702200 -0.35116775702200 341 3 -0.22294465012464 -0.22294465012464 342 4 -0.22294464561620 -0.22294464561620 343 5 -0.10228800843693 -0.10228800843693 344 6 -0.06939140055356 -0.06939140055356 345 7 0.19708348954004 0.19708348954004 346 8 0.19708348995695 0.19708348995695 347 9 0.30239474637237 0.30239474637237 348 10 0.30904136376392 0.30904136376392 349 11 0.34976037425334 0.34976037425334 350 12 0.34976037502254 0.34976037502254 351 13 0.40960275704487 0.40960275704487 352 14 0.46981020951844 0.46981020951844 353 15 0.63063193240687 0.63063193240687 354 16 0.63485109900921 0.63485109900921 355 17 0.66712130461305 0.66712130461305 356 18 0.66712130834241 0.66712130834241 357 19 0.84516345039272 0.84516345039272 358 20 0.84992014036463 0.84992014036463 359 21 0.84992014723434 0.84992014723434 360 22 0.85554258692779 0.85554258692779 361 23 3.21944389300746 3.21944389300746 362 24 3.36215596885596 3.36215596885596 363 25 4.56924845432522 4.56924845432522 364 26 4.56924845644164 4.56924845644164 365 366 kloop=3 367 k1= -0.40000 k2= -0.40000 k3= 0.20000 368 369 1 -0.42035749890547 -0.42035749890547 370 2 -0.39824674194545 -0.39824674194545 371 3 -0.27548965635805 -0.27548965635805 372 4 -0.21848434084879 -0.21848434084879 373 5 -0.08381912624658 -0.08381912624658 374 6 0.00032396743024 0.00032396743024 375 7 0.18735924012759 0.18735924012759 376 8 0.20399285531142 0.20399285531142 377 9 0.21659902789909 0.21659902789909 378 10 0.22371875811243 0.22371875811243 379 11 0.42167596508568 0.42167596508568 380 12 0.44193700653685 0.44193700653685 381 13 0.45724051608367 0.45724051608367 382 14 0.48753401338106 0.48753401338106 383 15 0.59273128478154 0.59273128478154 384 16 0.60688300803963 0.60688300803963 385 17 0.66845468405137 0.66845468405137 386 18 0.76834191711708 0.76834191711708 387 19 0.77391432400894 0.77391432400894 388 20 0.81760146815237 0.81760146815237 389 21 0.88485968955114 0.88485968955114 390 22 0.89595531483116 0.89595531483116 391 23 3.00538817763875 3.00538817763875 392 24 3.64859850048296 3.64859850048296 393 25 4.20533881839903 4.20533881839903 394 26 4.24504280243186 4.24504280243186 395 396 kloop=4 397 k1= -0.40000 k2= -0.40000 k3= 0.40000 398 399 1 -0.46488817510008 -0.46488817510008 400 2 -0.37199867299639 -0.37199867299639 401 3 -0.25109519180817 -0.25109519180817 402 4 -0.18613720758847 -0.18613720758847 403 5 -0.04344173626378 -0.04344173626378 404 6 0.05535450129668 0.05535450129668 405 7 0.06141175500742 0.06141175500742 406 8 0.17026676210186 0.17026676210186 407 9 0.20487325067095 0.20487325067095 408 10 0.21011422930667 0.21011422930667 409 11 0.41571261953854 0.41571261953854 410 12 0.43218240942135 0.43218240942135 411 13 0.45833911960062 0.45833911960062 412 14 0.49853274793157 0.49853274793157 413 15 0.61150731988162 0.61150731988162 414 16 0.63278868704625 0.63278868704625 415 17 0.66381671695310 0.66381671695310 416 18 0.72254769352582 0.72254769352582 417 19 0.84433886704530 0.84433886704530 418 20 0.94133893036045 0.94133893036045 419 21 0.99516765714803 0.99516765714803 420 22 1.14752914329082 1.14752914329082 421 23 2.39459355600524 2.39459355600524 422 24 2.41279634882595 2.41279634882595 423 25 3.63272694669923 3.63272694669923 424 26 4.21161856326371 4.21161856326371 425 426 kloop=5 427 k1= -0.40000 k2= -0.20000 k3= -0.40000 428 429 1 -0.49822173864126 -0.49822173864126 430 2 -0.31956195021684 -0.31956195021684 431 3 -0.22060807550730 -0.22060807550730 432 4 -0.19685644283069 -0.19685644283069 433 5 -0.05377580671698 -0.05377580671698 434 6 0.04574156086369 0.04574156086369 435 7 0.06600490597808 0.06600490597808 436 8 0.08306157496107 0.08306157496107 437 9 0.27377548106865 0.27377548106865 438 10 0.27937798042876 0.27937798042876 439 11 0.32435991494585 0.32435991494585 440 12 0.36958500578259 0.36958500578259 441 13 0.48450978628031 0.48450978628031 442 14 0.51622079094626 0.51622079094626 443 15 0.60470875113079 0.60470875113079 444 16 0.62154002059035 0.62154002059035 445 17 0.67363997792260 0.67363997792260 446 18 0.71707668067106 0.71707668067106 447 19 0.82940647222855 0.82940647222855 448 20 0.94412022460389 0.94412022460389 449 21 0.94511880348511 0.94511880348511 450 22 1.39387692337857 1.39387692337857 451 23 2.17201012892902 2.17201012892902 452 24 3.20662068381489 3.20662068381489 453 25 3.34058145846412 3.34058145846412 454 26 4.38490151011770 4.38490151011770 455 456 kloop=6 457 k1= -0.40000 k2= -0.20000 k3= -0.20000 458 459 1 -0.51635710413469 -0.51635710413469 460 2 -0.28837961866905 -0.28837961866905 461 3 -0.23517847455399 -0.23517847455399 462 4 -0.15348628613900 -0.15348628613900 463 5 -0.01221793273209 -0.01221793273209 464 6 0.02938059493873 0.02938059493873 465 7 0.04204659550244 0.04204659550244 466 8 0.11405598609939 0.11405598609939 467 9 0.13009649252618 0.13009649252618 468 10 0.29380354473387 0.29380354473387 469 11 0.31361556626181 0.31361556626181 470 12 0.42828937350098 0.42828937350098 471 13 0.46412875634816 0.46412875634816 472 14 0.52872466903310 0.52872466903310 473 15 0.60134673073087 0.60134673073087 474 16 0.65803326984540 0.65803326984540 475 17 0.65855888515228 0.65855888515228 476 18 0.78499438260224 0.78499438260224 477 19 0.90367635734560 0.90367635734560 478 20 0.99531517314492 0.99531517314492 479 21 1.00172317777274 1.00172317777274 480 22 1.46653111297688 1.46653111297688 481 23 2.49144785317286 2.49144785317286 482 24 2.56334982331515 2.56334982331515 483 25 3.97832687268708 3.97832687268708 484 26 4.56977958576281 4.56977958576281 485 486 kloop=7 487 k1= -0.40000 k2= -0.20000 k3= 0.00000 488 489 1 -0.49822097065287 -0.49822097065287 490 2 -0.31956218133627 -0.31956218133627 491 3 -0.22060962185911 -0.22060962185911 492 4 -0.19685731745882 -0.19685731745882 493 5 -0.05377709069548 -0.05377709069548 494 6 0.04573830352850 0.04573830352850 495 7 0.06600815761543 0.06600815761543 496 8 0.08306402834715 0.08306402834715 497 9 0.27377708534749 0.27377708534749 498 10 0.27937950600559 0.27937950600559 499 11 0.32436026942900 0.32436026942900 500 12 0.36958362233019 0.36958362233019 501 13 0.48451088481318 0.48451088481318 502 14 0.51622084497247 0.51622084497247 503 15 0.60470656177958 0.60470656177958 504 16 0.62154109054300 0.62154109054300 505 17 0.67363863048401 0.67363863048401 506 18 0.71707370063469 0.71707370063469 507 19 0.82940599263018 0.82940599263018 508 20 0.94411901257063 0.94411901257063 509 21 0.94511612309796 0.94511612309796 510 22 1.39385179589913 1.39385179589913 511 23 2.17203865776744 2.17203865776744 512 24 3.20663239397518 3.20663239397518 513 25 3.34062261858277 3.34062261858277 514 26 4.38490138849674 4.38490138849674 515 516 kloop=8 517 k1= -0.40000 k2= -0.20000 k3= 0.20000 518 519 1 -0.44902443203987 -0.44902443203987 520 2 -0.36539471751012 -0.36539471751012 521 3 -0.27224285247218 -0.27224285247218 522 4 -0.23483148553350 -0.23483148553350 523 5 0.00776410669585 0.00776410669585 524 6 0.02610539919084 0.02610539919084 525 7 0.05167413429470 0.05167413429470 526 8 0.17782842024554 0.17782842024554 527 9 0.19626004670137 0.19626004670137 528 10 0.27158158422592 0.27158158422592 529 11 0.38654079342405 0.38654079342405 530 12 0.46240690680623 0.46240690680623 531 13 0.47379854495981 0.47379854495981 532 14 0.54463770514193 0.54463770514193 533 15 0.59348442211383 0.59348442211383 534 16 0.62688949996205 0.62688949996205 535 17 0.63490810081159 0.63490810081159 536 18 0.69492803923804 0.69492803923804 537 19 0.81323162269301 0.81323162269301 538 20 0.90111561246581 0.90111561246581 539 21 0.91185310003061 0.91185310003061 540 22 1.06941092386517 1.06941092386517 541 23 2.29065270018101 2.29065270018101 542 24 3.40536462432950 3.40536462432950 543 25 3.94386278758430 3.94386278758430 544 26 4.21789399645061 4.21789399645061 545 546 kloop=9 547 k1= -0.40000 k2= -0.20000 k3= 0.40000 548 549 1 -0.44902567451358 -0.44902567451358 550 2 -0.36539353368518 -0.36539353368518 551 3 -0.27224277750751 -0.27224277750751 552 4 -0.23483028807713 -0.23483028807713 553 5 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949 11 0.42167596636488 0.42167596636488 950 12 0.44193700974657 0.44193700974657 951 13 0.45724051334316 0.45724051334316 952 14 0.48753401084735 0.48753401084735 953 15 0.59273128577713 0.59273128577713 954 16 0.60688300731250 0.60688300731250 955 17 0.66845467708574 0.66845467708574 956 18 0.76834192003562 0.76834192003562 957 19 0.77391432541442 0.77391432541442 958 20 0.81760147589440 0.81760147589440 959 21 0.88485968740523 0.88485968740523 960 22 0.89595531230126 0.89595531230126 961 23 3.00538817671108 3.00538817671108 962 24 3.64859850147084 3.64859850147084 963 25 4.20533881779429 4.20533881779429 964 26 4.24504280257872 4.24504280257872 965 966 kloop=23 967 k1= -0.40000 k2= 0.40000 k3= 0.20000 968 969 1 -0.44902496334589 -0.44902496334589 970 2 -0.36539422922030 -0.36539422922030 971 3 -0.27224327271287 -0.27224327271287 972 4 -0.23483060312680 -0.23483060312680 973 5 0.00776586153373 0.00776586153373 974 6 0.02610616707719 0.02610616707719 975 7 0.05167271240897 0.05167271240897 976 8 0.17782781269235 0.17782781269235 977 9 0.19625860664808 0.19625860664808 978 10 0.27157963743826 0.27157963743826 979 11 0.38654263331614 0.38654263331614 980 12 0.46240858896164 0.46240858896164 981 13 0.47379878843836 0.47379878843836 982 14 0.54463631470270 0.54463631470270 983 15 0.59348465939044 0.59348465939044 984 16 0.62688711759031 0.62688711759031 985 17 0.63491008498624 0.63491008498624 986 18 0.69492722736192 0.69492722736192 987 19 0.81323349345508 0.81323349345508 988 20 0.90111700270896 0.90111700270896 989 21 0.91185492416042 0.91185492416042 990 22 1.06941428868523 1.06941428868523 991 23 2.29064047733497 2.29064047733497 992 24 3.40536566220079 3.40536566220079 993 25 3.94386542502356 3.94386542502356 994 26 4.21789199468150 4.21789199468150 995 996 kloop=24 997 k1= -0.40000 k2= 0.40000 k3= 0.40000 998 999 1 -0.46488757152238 -0.46488757152238 1000 2 -0.37199884406262 -0.37199884406262 1001 3 -0.25109627956181 -0.25109627956181 1002 4 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24 3.20662848763446 3.20662848763446 1053 25 3.34060884702061 3.34060884702061 1054 26 4.38490138961106 4.38490138961106 1055 1056 kloop=26 1057 k1= -0.20000 k2= -0.40000 k3= -0.20000 1058 1059 1 -0.51635662548011 -0.51635662548011 1060 2 -0.28838042048745 -0.28838042048745 1061 3 -0.23517910702638 -0.23517910702638 1062 4 -0.15348662931519 -0.15348662931519 1063 5 -0.01221819496769 -0.01221819496769 1064 6 0.02938114735956 0.02938114735956 1065 7 0.04204716228534 0.04204716228534 1066 8 0.11405615453676 0.11405615453676 1067 9 0.13009649112059 0.13009649112059 1068 10 0.29380521217521 0.29380521217521 1069 11 0.31361456634291 0.31361456634291 1070 12 0.42828977455048 0.42828977455048 1071 13 0.46412963045861 0.46412963045861 1072 14 0.52872480457851 0.52872480457851 1073 15 0.60134552687293 0.60134552687293 1074 16 0.65803329930777 0.65803329930777 1075 17 0.65855800979823 0.65855800979823 1076 18 0.78499363563284 0.78499363563284 1077 19 0.90367616524998 0.90367616524998 1078 20 0.99531479748862 0.99531479748862 1079 21 1.00172341298863 1.00172341298863 1080 22 1.46652447766285 1.46652447766285 1081 23 2.49144708455675 2.49144708455675 1082 24 2.56335713923217 2.56335713923217 1083 25 3.97832394268489 3.97832394268489 1084 26 4.56978106659898 4.56978106659898 1085 1086 kloop=27 1087 k1= -0.20000 k2= -0.40000 k3= 0.00000 1088 1089 1 -0.49822056339289 -0.49822056339289 1090 2 -0.31956345853189 -0.31956345853189 1091 3 -0.22060953409160 -0.22060953409160 1092 4 -0.19685698155567 -0.19685698155567 1093 5 -0.05377641905698 -0.05377641905698 1094 6 0.04574082135090 0.04574082135090 1095 7 0.06600651608608 0.06600651608608 1096 8 0.08306270471261 0.08306270471261 1097 9 0.27377788833628 0.27377788833628 1098 10 0.27938067687587 0.27938067687587 1099 11 0.32435901755618 0.32435901755618 1100 12 0.36958231595665 0.36958231595665 1101 13 0.48451189831078 0.48451189831078 1102 14 0.51622083889478 0.51622083889478 1103 15 0.60470814253776 0.60470814253776 1104 16 0.62153918595887 0.62153918595887 1105 17 0.67363907649092 0.67363907649092 1106 18 0.71707611934471 0.71707611934471 1107 19 0.82940459253453 0.82940459253453 1108 20 0.94411913549954 0.94411913549954 1109 21 0.94511701638270 0.94511701638270 1110 22 1.39386291691632 1.39386291691632 1111 23 2.17202526350253 2.17202526350253 1112 24 3.20662996628997 3.20662996628997 1113 25 3.34057761203160 3.34057761203160 1114 26 4.38489869696712 4.38489869696712 1115 1116 kloop=28 1117 k1= -0.20000 k2= -0.40000 k3= 0.20000 1118 1119 1 -0.44902413745189 -0.44902413745189 1120 2 -0.36539501402729 -0.36539501402729 1121 3 -0.27224332015965 -0.27224332015965 1122 4 -0.23483140538386 -0.23483140538386 1123 5 0.00776577911831 0.00776577911831 1124 6 0.02610598585571 0.02610598585571 1125 7 0.05167340657137 0.05167340657137 1126 8 0.17782660172639 0.17782660172639 1127 9 0.19625997063916 0.19625997063916 1128 10 0.27158105864698 0.27158105864698 1129 11 0.38654134562135 0.38654134562135 1130 12 0.46240734499716 0.46240734499716 1131 13 0.47380055740103 0.47380055740103 1132 14 0.54463747361099 0.54463747361099 1133 15 0.59348471238362 0.59348471238362 1134 16 0.62688785998255 0.62688785998255 1135 17 0.63490908470010 0.63490908470010 1136 18 0.69492666654004 0.69492666654004 1137 19 0.81323353111587 0.81323353111587 1138 20 0.90111591302479 0.90111591302479 1139 21 0.91185418962530 0.91185418962530 1140 22 1.06941050548410 1.06941050548410 1141 23 2.29065077669230 2.29065077669230 1142 24 3.40536716288358 3.40536716288358 1143 25 3.94386349120126 3.94386349120126 1144 26 4.21788989108709 4.21788989108709 1145 1146 kloop=29 1147 k1= -0.20000 k2= -0.40000 k3= 0.40000 1148 1149 1 -0.44902514589980 -0.44902514589980 1150 2 -0.36539401592905 -0.36539401592905 1151 3 -0.27224235776930 -0.27224235776930 1152 4 -0.23483117334747 -0.23483117334747 1153 5 0.00776247725913 0.00776247725913 1154 6 0.02610489741074 0.02610489741074 1155 7 0.05167450023204 0.05167450023204 1156 8 0.17783085445659 0.17783085445659 1157 9 0.19625944668805 0.19625944668805 1158 10 0.27158140362329 0.27158140362329 1159 11 0.38654088695308 0.38654088695308 1160 12 0.46240709097193 0.46240709097193 1161 13 0.47379566172953 0.47379566172953 1162 14 0.54463734274755 0.54463734274755 1163 15 0.59348411045051 0.59348411045051 1164 16 0.62689076801650 0.62689076801650 1165 17 0.63490760451102 0.63490760451102 1166 18 0.69492969332800 0.69492969332800 1167 19 0.81322969582800 0.81322969582800 1168 20 0.90111586091319 0.90111586091319 1169 21 0.91185237349820 0.91185237349820 1170 22 1.06941324378250 1.06941324378250 1171 23 2.29064945565336 2.29064945565336 1172 24 3.40536136363169 3.40536136363169 1173 25 3.94386302732193 3.94386302732193 1174 26 4.21789900424644 4.21789900424644 1175 1176 kloop=30 1177 k1= -0.20000 k2= -0.20000 k3= -0.40000 1178 1179 1 -0.51635734435785 -0.51635734435785 1180 2 -0.28837921221381 -0.28837921221381 1181 3 -0.23517815710221 -0.23517815710221 1182 4 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24 2.73489320290523 2.73489320290523 1233 25 2.73492852454643 2.73492852454643 1234 26 4.00059168265032 4.00059168265032 1235 1236 kloop=32 1237 k1= -0.20000 k2= -0.20000 k3= 0.00000 1238 1239 1 -0.54080567206725 -0.54080567206725 1240 2 -0.21896962741379 -0.21896962741379 1241 3 -0.17802165538223 -0.17802165538223 1242 4 -0.17802164956002 -0.17802164956002 1243 5 -0.06739956304106 -0.06739956304106 1244 6 0.04592756380865 0.04592756380865 1245 7 0.06096631657151 0.06096631657151 1246 8 0.06096631715827 0.06096631715827 1247 9 0.15831904572422 0.15831904572422 1248 10 0.20306506320393 0.20306506320393 1249 11 0.33213815660968 0.33213815660968 1250 12 0.42778067996126 0.42778067996126 1251 13 0.42778068281668 0.42778068281668 1252 14 0.51223048052417 0.51223048052417 1253 15 0.67539080867188 0.67539080867188 1254 16 0.68455736504934 0.68455736504934 1255 17 0.68455737197947 0.68455737197947 1256 18 0.71941631565003 0.71941631565003 1257 19 0.90350504611105 0.90350504611105 1258 20 0.99093798422484 0.99093798422484 1259 21 0.99093799097468 0.99093799097468 1260 22 1.40987691206618 1.40987691206618 1261 23 2.50597378529370 2.50597378529370 1262 24 2.87616742719371 2.87616742719371 1263 25 4.19300584199202 4.19300584199202 1264 26 4.19300584235821 4.19300584235821 1265 1266 kloop=33 1267 k1= -0.20000 k2= -0.20000 k3= 0.20000 1268 1269 1 -0.49822056230881 -0.49822056230881 1270 2 -0.31956346455963 -0.31956346455963 1271 3 -0.22060952346920 -0.22060952346920 1272 4 -0.19685698745680 -0.19685698745680 1273 5 -0.05377642290541 -0.05377642290541 1274 6 0.04574082447629 0.04574082447629 1275 7 0.06600652061382 0.06600652061382 1276 8 0.08306271098981 0.08306271098981 1277 9 0.27377788205554 0.27377788205554 1278 10 0.27938067100723 0.27938067100723 1279 11 0.32435901479640 0.32435901479640 1280 12 0.36958231093743 0.36958231093743 1281 13 0.48451190002514 0.48451190002514 1282 14 0.51622084111839 0.51622084111839 1283 15 0.60470814788971 0.60470814788971 1284 16 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2.73489320378313 2.73489320378313 1413 25 2.73492852686220 2.73492852686220 1414 26 4.00059167903283 4.00059167903283 1415 1416 kloop=38 1417 k1= -0.20000 k2= -0.00000 k3= 0.20000 1418 1419 1 -0.51635662381739 -0.51635662381739 1420 2 -0.28838043344931 -0.28838043344931 1421 3 -0.23517910492471 -0.23517910492471 1422 4 -0.15348661881004 -0.15348661881004 1423 5 -0.01221818122315 -0.01221818122315 1424 6 0.02938114242387 0.02938114242387 1425 7 0.04204715842335 0.04204715842335 1426 8 0.11405615510822 0.11405615510822 1427 9 0.13009649216591 0.13009649216591 1428 10 0.29380519767068 0.29380519767068 1429 11 0.31361456214214 0.31361456214214 1430 12 0.42828977959546 0.42828977959546 1431 13 0.46412962864671 0.46412962864671 1432 14 0.52872480307918 0.52872480307918 1433 15 0.60134552868975 0.60134552868975 1434 16 0.65803330312185 0.65803330312185 1435 17 0.65855801106213 0.65855801106213 1436 18 0.78499363019524 0.78499363019524 1437 19 0.90367617488045 0.90367617488045 1438 20 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0.20000 k3= 0.20000 1568 1569 1 -0.49822122597173 -0.49822122597173 1570 2 -0.31956210897277 -0.31956210897277 1571 3 -0.22060910106442 -0.22060910106442 1572 4 -0.19685702621503 -0.19685702621503 1573 5 -0.05377666428635 -0.05377666428635 1574 6 0.04573938550465 0.04573938550465 1575 7 0.06600707589218 0.06600707589218 1576 8 0.08306321384442 0.08306321384442 1577 9 0.27377655178496 0.27377655178496 1578 10 0.27937899527139 0.27937899527139 1579 11 0.32436014744338 0.32436014744338 1580 12 0.36958408372337 0.36958408372337 1581 13 0.48451051749974 0.48451051749974 1582 14 0.51622083124778 0.51622083124778 1583 15 0.60470729534719 0.60470729534719 1584 16 0.62154073307212 0.62154073307212 1585 17 0.67363908263775 0.67363908263775 1586 18 0.71707469279829 0.71707469279829 1587 19 0.82940614948062 0.82940614948062 1588 20 0.94411941880010 0.94411941880010 1589 21 0.94511701269443 0.94511701269443 1590 22 1.39386017102163 1.39386017102163 1591 23 2.17202913678548 2.17202913678548 1592 24 3.20662848786498 3.20662848786498 1593 25 3.34060884751556 3.34060884751556 1594 26 4.38490138787260 4.38490138787260 1595 1596 kloop=44 1597 k1= -0.20000 k2= 0.20000 k3= 0.40000 1598 1599 1 -0.44902469653615 -0.44902469653615 1600 2 -0.36539447676281 -0.36539447676281 1601 3 -0.27224306199984 -0.27224306199984 1602 4 -0.23483104240119 -0.23483104240119 1603 5 0.00776498064784 0.00776498064784 1604 6 0.02610578426440 0.02610578426440 1605 7 0.05167342479758 0.05167342479758 1606 8 0.17782811483294 0.17782811483294 1607 9 0.19625932750340 0.19625932750340 1608 10 0.27158061347205 0.27158061347205 1609 11 0.38654171468107 0.38654171468107 1610 12 0.46240774804501 0.46240774804501 1611 13 0.47379866507627 0.47379866507627 1612 14 0.54463701069223 0.54463701069223 1613 15 0.59348454044666 0.59348454044666 1614 16 0.62688831010922 0.62688831010922 1615 17 0.63490910064756 0.63490910064756 1616 18 0.69492763110462 0.69492763110462 1617 19 0.81323256263530 0.81323256263530 1618 20 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3.64858860232172 3.64858860232172 1773 25 4.20534637122701 4.20534637122701 1774 26 4.24504429736742 4.24504429736742 1775 1776 kloop=50 1777 k1= 0.00000 k2= -0.40000 k3= -0.40000 1778 1779 1 -0.46569526276113 -0.46569526276113 1780 2 -0.35116711864989 -0.35116711864989 1781 3 -0.22294453058436 -0.22294453058436 1782 4 -0.22294452797931 -0.22294452797931 1783 5 -0.10228797961144 -0.10228797961144 1784 6 -0.06939101974277 -0.06939101974277 1785 7 0.19708277822253 0.19708277822253 1786 8 0.19708277935477 0.19708277935477 1787 9 0.30239408287017 0.30239408287017 1788 10 0.30904058453776 0.30904058453776 1789 11 0.34976109469788 0.34976109469788 1790 12 0.34976109684601 0.34976109684601 1791 13 0.40960274304747 0.40960274304747 1792 14 0.46981120461370 0.46981120461370 1793 15 0.63063151823869 0.63063151823869 1794 16 0.63485120629511 0.63485120629511 1795 17 0.66712073901027 0.66712073901027 1796 18 0.66712074400676 0.66712074400676 1797 19 0.84516383627861 0.84516383627861 1798 20 0.84992089602914 0.84992089602914 1799 21 0.84992090181777 0.84992090181777 1800 22 0.85554354468424 0.85554354468424 1801 23 3.21944148040783 3.21944148040783 1802 24 3.36215541080569 3.36215541080569 1803 25 4.56925105911553 4.56925105911553 1804 26 4.56925117042907 4.56925117042907 1805 1806 kloop=51 1807 k1= 0.00000 k2= -0.40000 k3= -0.20000 1808 1809 1 -0.49822081871304 -0.49822081871304 1810 2 -0.31956338605866 -0.31956338605866 1811 3 -0.22060901511879 -0.22060901511879 1812 4 -0.19685668771502 -0.19685668771502 1813 5 -0.05377599642869 -0.05377599642869 1814 6 0.04574190465989 0.04574190465989 1815 7 0.06600543502224 0.06600543502224 1816 8 0.08306189272141 0.08306189272141 1817 9 0.27377735394335 0.27377735394335 1818 10 0.27938016551900 0.27938016551900 1819 11 0.32435889629350 0.32435889629350 1820 12 0.36958277725786 0.36958277725786 1821 13 0.48451153124437 0.48451153124437 1822 14 0.51622082221217 0.51622082221217 1823 15 0.60470887722698 0.60470887722698 1824 16 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0.17026298174320 0.17026298174320 1877 9 0.20487413490015 0.20487413490015 1878 10 0.21011485305519 0.21011485305519 1879 11 0.41571311390210 0.41571311390210 1880 12 0.43218176167581 0.43218176167581 1881 13 0.45834404388097 0.45834404388097 1882 14 0.49853336496530 0.49853336496530 1883 15 0.61150753158533 0.61150753158533 1884 16 0.63278606105322 0.63278606105322 1885 17 0.66381319585757 0.66381319585757 1886 18 0.72254860108956 0.72254860108956 1887 19 0.84433696667809 0.84433696667809 1888 20 0.94133851713563 0.94133851713563 1889 21 0.99516117835571 0.99516117835571 1890 22 1.14753049906604 1.14753049906604 1891 23 2.39463254484604 2.39463254484604 1892 24 2.41280400016969 2.41280400016969 1893 25 3.63274361314050 3.63274361314050 1894 26 4.21162157592530 4.21162157592530 1895 1896 kloop=54 1897 k1= 0.00000 k2= -0.40000 k3= 0.40000 1898 1899 1 -0.42035694343449 -0.42035694343449 1900 2 -0.39824744729286 -0.39824744729286 1901 3 -0.27548852662855 -0.27548852662855 1902 4 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-0.20000 k3= -0.40000 1928 1929 1 -0.49822143112491 -0.49822143112491 1930 2 -0.31956146268183 -0.31956146268183 1931 3 -0.22060915325055 -0.22060915325055 1932 4 -0.19685719060198 -0.19685719060198 1933 5 -0.05377700285632 -0.05377700285632 1934 6 0.04573812822841 0.04573812822841 1935 7 0.06600789248429 0.06600789248429 1936 8 0.08306387056238 0.08306387056238 1937 9 0.27377615705349 0.27377615705349 1938 10 0.27937841465079 0.27937841465079 1939 11 0.32436077403273 0.32436077403273 1940 12 0.36958474278407 0.36958474278407 1941 13 0.48451001029902 0.48451001029902 1942 14 0.51622083080987 0.51622083080987 1943 15 0.60470650175731 0.60470650175731 1944 16 0.62154168340713 0.62154168340713 1945 17 0.67363885964824 0.67363885964824 1946 18 0.71707348575054 0.71707348575054 1947 19 0.82940684998706 0.82940684998706 1948 20 0.94411935124089 0.94411935124089 1949 21 0.94511657131383 0.94511657131383 1950 22 1.39385460883010 1.39385460883010 1951 23 2.17203583298201 2.17203583298201 1952 24 3.20662970253305 3.20662970253305 1953 25 3.34063135056473 3.34063135056473 1954 26 4.38490273510521 4.38490273510521 1955 1956 kloop=56 1957 k1= 0.00000 k2= -0.20000 k3= -0.20000 1958 1959 1 -0.54080592806208 -0.54080592806208 1960 2 -0.21896896930967 -0.21896896930967 1961 3 -0.17802133318418 -0.17802133318418 1962 4 -0.17802132989761 -0.17802132989761 1963 5 -0.06739929056809 -0.06739929056809 1964 6 0.04592810470280 0.04592810470280 1965 7 0.06096568664400 0.06096568664400 1966 8 0.06096568718047 0.06096568718047 1967 9 0.15831850098377 0.15831850098377 1968 10 0.20306474131510 0.20306474131510 1969 11 0.33213770681924 0.33213770681924 1970 12 0.42778065402747 0.42778065402747 1971 13 0.42778065546556 0.42778065546556 1972 14 0.51222988622558 0.51222988622558 1973 15 0.67539176809176 0.67539176809176 1974 16 0.68455832507838 0.68455832507838 1975 17 0.68455833080444 0.68455833080444 1976 18 0.71941681756988 0.71941681756988 1977 19 0.90350514936741 0.90350514936741 1978 20 0.99093859782094 0.99093859782094 1979 21 0.99093860366016 0.99093860366016 1980 22 1.40988104286789 1.40988104286789 1981 23 2.50597167583570 2.50597167583570 1982 24 2.87616198907274 2.87616198907274 1983 25 4.19299184531574 4.19299184531574 1984 26 4.19299195548961 4.19299195548961 1985 1986 kloop=57 1987 k1= 0.00000 k2= -0.20000 k3= 0.00000 1988 1989 1 -0.54731104480385 -0.54731104480385 1990 2 -0.23428838706421 -0.23428838706421 1991 3 -0.14393689488707 -0.14393689488707 1992 4 -0.14393631793956 -0.14393631793956 1993 5 -0.03512698401148 -0.03512698401148 1994 6 0.00400765532439 0.00400765532439 1995 7 0.00400829604899 0.00400829604899 1996 8 0.11871395518021 0.11871395518021 1997 9 0.16173466611387 0.16173466611387 1998 10 0.16173557327632 0.16173557327632 1999 11 0.33114400277884 0.33114400277884 2000 12 0.39703843964258 0.39703843964258 2001 13 0.47117581486473 0.47117581486473 2002 14 0.47117691736368 0.47117691736368 2003 15 0.70472661895298 0.70472661895298 2004 16 0.70472765469976 0.70472765469976 2005 17 0.76256475359109 0.76256475359109 2006 18 0.86705963956652 0.86705963956652 2007 19 0.86706187605445 0.86706187605445 2008 20 1.02990111763063 1.02990111763063 2009 21 1.14242853422032 1.14242853422032 2010 22 1.14243603342543 1.14243603342543 2011 23 2.69432777019305 2.69432777019305 2012 24 2.73490737953426 2.73490737953426 2013 25 2.73493048626379 2.73493048626379 2014 26 4.00061184905455 4.00061184905455 2015 2016 kloop=58 2017 k1= 0.00000 k2= -0.20000 k3= 0.20000 2018 2019 1 -0.51635614511052 -0.51635614511052 2020 2 -0.28838123526067 -0.28838123526067 2021 3 -0.23517973863951 -0.23517973863951 2022 4 -0.15348695906927 -0.15348695906927 2023 5 -0.01221844851427 -0.01221844851427 2024 6 0.02938169741432 0.02938169741432 2025 7 0.04204772312052 0.04204772312052 2026 8 0.11405632695743 0.11405632695743 2027 9 0.13009649387531 0.13009649387531 2028 10 0.29380685995266 0.29380685995266 2029 11 0.31361356338361 0.31361356338361 2030 12 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-0.16412084103544 -0.16412084103544 2083 5 -0.05752096494862 -0.05752096494862 2084 6 0.00779868529106 0.00779868529106 2085 7 0.00779893524455 0.00779893524455 2086 8 0.23107545423042 0.23107545423042 2087 9 0.23107682422601 0.23107682422601 2088 10 0.23472461151278 0.23472461151278 2089 11 0.30865994747938 0.30865994747938 2090 12 0.39420247377006 0.39420247377006 2091 13 0.39420395293852 0.39420395293852 2092 14 0.48955815499661 0.48955815499661 2093 15 0.65539769502559 0.65539769502559 2094 16 0.70039176993547 0.70039176993547 2095 17 0.70039211693534 0.70039211693534 2096 18 0.85626461123701 0.85626461123701 2097 19 0.85626581150777 0.85626581150777 2098 20 0.87206804139425 0.87206804139425 2099 21 1.16599170509964 1.16599170509964 2100 22 1.16599939844771 1.16599939844771 2101 23 1.54675311612155 1.54675311612155 2102 24 1.54676504809380 1.54676504809380 2103 25 2.96564742132281 2.96564742132281 2104 26 4.14168582812963 4.14168582812963 2105 2106 kloop=61 2107 k1= 0.00000 k2= -0.00000 k3= -0.20000 2108 2109 1 -0.54731180000833 -0.54731180000833 2110 2 -0.23428559036955 -0.23428559036955 2111 3 -0.14393633106680 -0.14393633106680 2112 4 -0.14393576175250 -0.14393576175250 2113 5 -0.03512639418898 -0.03512639418898 2114 6 0.00400702858295 0.00400702858295 2115 7 0.00400767236931 0.00400767236931 2116 8 0.11871127325793 0.11871127325793 2117 9 0.16173436652170 0.16173436652170 2118 10 0.16173527793075 0.16173527793075 2119 11 0.33114288743280 0.33114288743280 2120 12 0.39703849962949 0.39703849962949 2121 13 0.47117500327429 0.47117500327429 2122 14 0.47117610401064 0.47117610401064 2123 15 0.70472876947257 0.70472876947257 2124 16 0.70472979657196 0.70472979657196 2125 17 0.76256749916890 0.76256749916890 2126 18 0.86705970826229 0.86705970826229 2127 19 0.86706193692760 0.86706193692760 2128 20 1.02990396660626 1.02990396660626 2129 21 1.14242913294056 1.14242913294056 2130 22 1.14243663034152 1.14243663034152 2131 23 2.69432437146571 2.69432437146571 2132 24 2.73489527581451 2.73489527581451 2133 25 2.73491838311004 2.73491838311004 2134 26 4.00058159731388 4.00058159731388 2135 2136 kloop=62 2137 k1= 0.00000 k2= -0.00000 k3= 0.00000 2138 2139 1 -0.56637157409129 -0.56637157409129 2140 2 -0.12252102045533 -0.12252102045533 2141 3 -0.12252101413375 -0.12252101413375 2142 4 -0.12252100202603 -0.12252100202603 2143 5 -0.02659837664397 -0.02659837664397 2144 6 -0.02659836974105 -0.02659836974105 2145 7 -0.02659836913317 -0.02659836913317 2146 8 0.02596655200229 0.02596655200229 2147 9 0.17054770753537 0.17054770753537 2148 10 0.17054771277209 0.17054771277209 2149 11 0.30335199432260 0.30335199432260 2150 12 0.41812276167512 0.41812276167512 2151 13 0.41812276452961 0.41812276452961 2152 14 0.41812276992650 0.41812276992650 2153 15 0.78503177668087 0.78503177668087 2154 16 0.78503178548866 0.78503178548866 2155 17 0.87786243350986 0.87786243350986 2156 18 0.87786243877047 0.87786243877047 2157 19 0.87786245041817 0.87786245041817 2158 20 1.18038402135925 1.18038402135925 2159 21 1.18038402464448 1.18038402464448 2160 22 1.18038403240810 1.18038403240810 2161 23 1.81150481862564 1.81150481862564 2162 24 1.81150482449863 1.81150482449863 2163 25 1.81150482882567 1.81150482882567 2164 26 2.52868997502889 2.52868997502889 2165 2166*********************************************************** 2167*********************************************************** 2168 Mulliken populations 2169*********************************************************** 2170*********************************************************** 2171 2172 Total spin moment (muB) 0.000000000 2173 2174 Up spin Down spin Sum Diff 2175 1 Si 2.000001616 2.000001616 4.000003232 0.000000000 2176 2 Si 1.999998384 1.999998384 3.999996768 0.000000000 2177 2178 Sum of MulP: up = 4.00000 down = 4.00000 2179 total= 8.00000 ideal(neutral)= 8.00000 2180 2181 2182 Decomposed Mulliken populations 2183 2184 1 Si Up spin Down spin Sum Diff 2185 multiple 2186 s 0 0.637473521 0.637473521 1.274947042 0.000000000 2187 sum over m 0.637473521 0.637473521 1.274947042 0.000000000 2188 s 1 -0.000573941 -0.000573941 -0.001147882 0.000000000 2189 sum over m -0.000573941 -0.000573941 -0.001147882 0.000000000 2190 sum over m+mul 0.636899580 0.636899580 1.273799160 0.000000000 2191 px 0 0.415805168 0.415805168 0.831610337 0.000000000 2192 py 0 0.415805358 0.415805358 0.831610716 0.000000000 2193 pz 0 0.415805201 0.415805201 0.831610403 0.000000000 2194 sum over m 1.247415728 1.247415728 2.494831455 0.000000000 2195 px 1 0.004266324 0.004266324 0.008532648 0.000000000 2196 py 1 0.004266292 0.004266292 0.008532585 0.000000000 2197 pz 1 0.004266324 0.004266324 0.008532649 0.000000000 2198 sum over m 0.012798941 0.012798941 0.025597881 0.000000000 2199 sum over m+mul 1.260214668 1.260214668 2.520429337 0.000000000 2200 d3z^2-r^2 0 0.012111118 0.012111118 0.024222237 0.000000000 2201 dx^2-y^2 0 0.012111163 0.012111163 0.024222325 0.000000000 2202 dxy 0 0.026221684 0.026221684 0.052443367 0.000000000 2203 dxz 0 0.026221733 0.026221733 0.052443465 0.000000000 2204 dyz 0 0.026221670 0.026221670 0.052443341 0.000000000 2205 sum over m 0.102887368 0.102887368 0.205774735 0.000000000 2206 sum over m+mul 0.102887368 0.102887368 0.205774735 0.000000000 2207 2208 2 Si Up spin Down spin Sum Diff 2209 multiple 2210 s 0 0.637488594 0.637488594 1.274977188 0.000000000 2211 sum over m 0.637488594 0.637488594 1.274977188 0.000000000 2212 s 1 -0.000576832 -0.000576832 -0.001153664 0.000000000 2213 sum over m -0.000576832 -0.000576832 -0.001153664 0.000000000 2214 sum over m+mul 0.636911762 0.636911762 1.273823524 0.000000000 2215 px 0 0.415800343 0.415800343 0.831600685 0.000000000 2216 py 0 0.415800532 0.415800532 0.831601065 0.000000000 2217 pz 0 0.415800375 0.415800375 0.831600751 0.000000000 2218 sum over m 1.247401251 1.247401251 2.494802501 0.000000000 2219 px 1 0.004266092 0.004266092 0.008532183 0.000000000 2220 py 1 0.004266060 0.004266060 0.008532121 0.000000000 2221 pz 1 0.004266092 0.004266092 0.008532184 0.000000000 2222 sum over m 0.012798244 0.012798244 0.025596488 0.000000000 2223 sum over m+mul 1.260199495 1.260199495 2.520398990 0.000000000 2224 d3z^2-r^2 0 0.012111121 0.012111121 0.024222243 0.000000000 2225 dx^2-y^2 0 0.012111166 0.012111166 0.024222331 0.000000000 2226 dxy 0 0.026221602 0.026221602 0.052443203 0.000000000 2227 dxz 0 0.026221651 0.026221651 0.052443301 0.000000000 2228 dyz 0 0.026221588 0.026221588 0.052443177 0.000000000 2229 sum over m 0.102887127 0.102887127 0.205774255 0.000000000 2230 sum over m+mul 0.102887127 0.102887127 0.205774255 0.000000000 2231 2232*********************************************************** 2233*********************************************************** 2234 Dipole moment (Debye) 2235*********************************************************** 2236*********************************************************** 2237 2238 Absolute D 107.67436037 2239 2240 Dx Dy Dz 2241 Total -62.16582023 -62.16582157 -62.16582103 2242 Core 25.92582715 25.92582715 25.92582715 2243 Electron -88.09164739 -88.09164872 -88.09164818 2244 Back ground -0.00000000 -0.00000000 -0.00000000 2245 2246*********************************************************** 2247*********************************************************** 2248 xyz-coordinates (Ang) and forces (Hartree/Bohr) 2249*********************************************************** 2250*********************************************************** 2251 2252<coordinates.forces 2253 2 2254 1 Si 1.34940 1.34940 1.34940 -0.000000039952 -0.000000011915 -0.000000021528 2255 2 Si 0.00000 0.00000 0.00000 0.000000039948 0.000000011909 0.000000021521 2256coordinates.forces> 2257 2258*********************************************************** 2259*********************************************************** 2260 Fractional coordinates of the final structure 2261*********************************************************** 2262*********************************************************** 2263 2264 1 Si 0.25000000000000 0.25000000000000 0.25000000000000 2265 2 Si 0.00000000000000 0.00000000000000 0.00000000000000 2266 2267*********************************************************** 2268*********************************************************** 2269 Wannier functions 2270*********************************************************** 2271*********************************************************** 2272 2273 Center of Wannier Function (Angs) | Spread (Angs^2) 2274 WF 1 ( 1.14582611, 1.14582610, 1.14582611) | 2.85460254 2275 WF 2 ( 1.55297788, 1.55297787, 1.14582610) | 2.85460253 2276 WF 3 ( 1.55297788, 1.14582609, 1.55297787) | 2.85460254 2277 WF 4 ( 1.14582610, 1.55297787, 1.55297787) | 2.85460253 2278 WF 5 ( 0.20358126, 0.20358127, 0.20358127) | 2.85465247 2279 WF 6 ( 0.20358128,-0.20358128,-0.20358128) | 2.85465246 2280 WF 7 (-0.20358128, 0.20358128,-0.20358128) | 2.85465246 2281 WF 8 (-0.20358128,-0.20358127, 0.20358128) | 2.85465245 2282 2283 Total Center ( 5.39760793, 5.39760794, 5.39760794) 2284 Sum.of.Spreads. 22.837019966481936 2285 2286The component of spread function is: 2287 Omega I = 16.933997998546 2288 Omega D = 0.165509466546 2289 Omega OD = 5.737512501390 2290 Total.Omega.= 22.837019966481950 2291 2292*********************************************************** 2293*********************************************************** 2294 Computational Time (second) 2295*********************************************************** 2296*********************************************************** 2297 2298 Elapsed.Time. 118.015 2299 2300 Min_ID Min_Time Max_ID Max_Time 2301 Total Computational Time = 15 117.854 0 118.015 2302 readfile = 8 4.381 13 4.411 2303 truncation = 0 0.000 0 0.000 2304 MD_pac = 0 0.000 7 0.000 2305 OutData = 0 1.724 15 2.509 2306 DFT = 0 21.448 4 21.522 2307 2308*** In DFT *** 2309 2310 Set_OLP_Kin = 7 0.069 1 1.327 2311 Set_Nonlocal = 1 1.312 7 2.570 2312 Set_ProExpn_VNA = 2 1.795 0 3.505 2313 Set_Hamiltonian = 1 5.724 14 5.724 2314 Poisson = 14 0.003 7 0.003 2315 Diagonalization = 6 0.259 1 0.259 2316 Mixing_DM = 8 0.012 5 0.012 2317 Force = 9 3.554 2 3.554 2318 Total_Energy = 6 1.404 0 1.404 2319 Set_Aden_Grid = 0 0.039 2 1.750 2320 Set_Orbitals_Grid = 2 0.000 0 0.499 2321 Set_Density_Grid = 4 3.776 10 3.777 2322 RestartFileDFT = 0 0.000 11 0.003 2323 Mulliken_Charge = 7 0.002 8 0.002 2324 FFT(2D)_Density = 14 0.005 1 0.005 2325 Others = 0 0.024 6 0.599 2326