1 argument 1 = band.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7title "GaN 8 atom cubic cell" 8 9start band 10 11memory 90 mb 12 13#**** Enter the geometry using fractional coordinates **** 14geometry units au center noautosym noautoz print 15 system crystal 16 lat_a 5.920d0 17 lat_b 10.255d0 18 lat_c 9.653d0 19 alpha 90.0d0 20 beta 90.0d0 21 gamma 90.0d0 22 end 23Ga -0.50000000d0 -0.50000000d0 -0.50000000d0 24Ga -0.50000000d0 0.16666670d0 0.00000000d0 25Ga 0.00000000d0 -0.33333333d0 0.00000000d0 26Ga 0.00000000d0 0.00000000d0 -0.50000000d0 27N -0.50000000d0 -0.50000000d0 -0.12300000d0 28N -0.50000000d0 0.16666670d0 0.37700000d0 29N 0.00000000d0 -0.33333330d0 0.37700000d0 30N 0.00000000d0 0.00000000d0 -0.12300000d0 31end 32 33#***** setup the nwpw gamma point code **** 34nwpw 35 simulation_cell 36 ngrid 16 16 16 37 end 38 brillouin_zone 39 kvector 0.0 0.0 0.0 40 end 41 loop 10 100 42 ewald_ncut 8 43 energy_cutoff 10.0 44end 45 46set nwpw:lcao_iterations 5 47set nwpw:minimizer 2 48set nwpw:psi_brillioun_check .false. 49 50task pspw energy 51task band energy 52 53nwpw 54 simulation_cell 55 ngrid 16 16 16 56 end 57 brillouin_zone 58 kvector 0.222222 0.000 0.250 59 kvector 0.444444 0.000 0.250 60 kvector 0.555556 0.333333 0.250 61 end 62 loop 10 100 63 ewald_ncut 8 64 energy_cutoff 10.0 65end 66task band energy 67 68 69 70nwpw 71 simulation_cell 72 ngrid 16 16 16 73 end 74 brillouin_zone 75 kvector 0.5 0.5 0.5 76 end 77 loop 10 100 78 ewald_ncut 8 79 energy_cutoff 10.0 80end 81task band energy 82 83nwpw 84 simulation_cell 85 ngrid 16 16 16 86 end 87 brillouin_zone 88 kvector 0.0 0.0 0.0 89 end 90 loop 10 100 91 ewald_ncut 8 92 energy_cutoff 10.0 93 tolerances 1.0d-9 1.0d-9 94end 95task band energy 96 97### Monkhorst-Pack test added 4/22/04 #### 98nwpw 99 Monkhorst-Pack 2 1 1 100end 101task band energy 102 103================================================================================ 104 105 106 107 108 109 110 Northwest Computational Chemistry Package (NWChem) 6.0 111 ------------------------------------------------------ 112 113 114 Environmental Molecular Sciences Laboratory 115 Pacific Northwest National Laboratory 116 Richland, WA 99352 117 118 Copyright (c) 1994-2010 119 Pacific Northwest National Laboratory 120 Battelle Memorial Institute 121 122 NWChem is an open-source computational chemistry package 123 distributed under the terms of the 124 Educational Community License (ECL) 2.0 125 A copy of the license is included with this distribution 126 in the LICENSE.TXT file 127 128 ACKNOWLEDGMENT 129 -------------- 130 131 This software and its documentation were developed at the 132 EMSL at Pacific Northwest National Laboratory, a multiprogram 133 national laboratory, operated for the U.S. Department of Energy 134 by Battelle under Contract Number DE-AC05-76RL01830. Support 135 for this work was provided by the Department of Energy Office 136 of Biological and Environmental Research, Office of Basic 137 Energy Sciences, and the Office of Advanced Scientific Computing. 138 139 140 Job information 141 --------------- 142 143 hostname = arcen 144 program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem 145 date = Tue Oct 26 15:10:15 2010 146 147 compiled = Tue_Oct_26_14:47:56_2010 148 source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev 149 nwchem branch = Development 150 input = band.nw 151 prefix = band. 152 data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.db 153 status = startup 154 nproc = 4 155 time left = -1s 156 157 158 159 Memory information 160 ------------------ 161 162 heap = 2949121 doubles = 22.5 Mbytes 163 stack = 2949121 doubles = 22.5 Mbytes 164 global = 5898240 doubles = 45.0 Mbytes (distinct from heap & stack) 165 total = 11796482 doubles = 90.0 Mbytes 166 verify = yes 167 hardfail = no 168 169 170 Directory information 171 --------------------- 172 173 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 174 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 175 176 177 178 179 NWChem Input Module 180 ------------------- 181 182 183 GaN 8 atom cubic cell 184 --------------------- 185 186 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 187 188 189 Geometry "geometry" -> "" 190 ------------------------- 191 192 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 193 194 No. Tag Charge X Y Z 195 ---- ---------------- ---------- -------------- -------------- -------------- 196 1 Ga 31.0000 2.96000000 5.12750000 4.82650000 197 2 Ga 31.0000 2.96000000 1.70916701 0.00000000 198 3 Ga 31.0000 0.00000000 6.83666670 0.00000000 199 4 Ga 31.0000 0.00000000 0.00000000 4.82650000 200 5 N 7.0000 2.96000000 5.12750000 8.46568100 201 6 N 7.0000 2.96000000 1.70916701 3.63918100 202 7 N 7.0000 0.00000000 6.83666701 3.63918100 203 8 N 7.0000 0.00000000 0.00000000 8.46568100 204 205 Lattice Parameters 206 ------------------ 207 208 lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) 209 210 a1=< 5.920 0.000 0.000 > 211 a2=< 0.000 10.255 0.000 > 212 a3=< 0.000 0.000 9.653 > 213 a= 5.920 b= 10.255 c= 9.653 214 alpha= 90.000 beta= 90.000 gamma= 90.000 215 omega= 586.0 216 217 reciprocal lattice vectors in a.u. 218 219 b1=< 1.061 0.000 0.000 > 220 b2=< 0.000 0.613 0.000 > 221 b3=< 0.000 0.000 0.651 > 222 223 Atomic Mass 224 ----------- 225 226 Ga 68.925700 227 N 14.003070 228 229 230 ============================================================================== 231 internuclear distances 232 ------------------------------------------------------------------------------ 233 center one | center two | atomic units | a.u. 234 ------------------------------------------------------------------------------ 235 5 N | 1 Ga | 3.63918 | 3.63918 236 6 N | 1 Ga | 3.61866 | 3.61866 237 6 N | 2 Ga | 3.63918 | 3.63918 238 6 N | 4 Ga | 3.61837 | 3.61837 239 7 N | 1 Ga | 3.61837 | 3.61837 240 7 N | 3 Ga | 3.63918 | 3.63918 241 8 N | 4 Ga | 3.63918 | 3.63918 242 ------------------------------------------------------------------------------ 243 number of included internuclear distances: 7 244 ============================================================================== 245 246 247 248 ============================================================================== 249 internuclear angles 250 ------------------------------------------------------------------------------ 251 center 1 | center 2 | center 3 | degrees 252 ------------------------------------------------------------------------------ 253 5 N | 1 Ga | 6 N | 109.15 254 5 N | 1 Ga | 7 N | 109.16 255 6 N | 1 Ga | 7 N | 109.79 256 6 N | 4 Ga | 8 N | 109.16 257 1 Ga | 6 N | 2 Ga | 109.15 258 1 Ga | 6 N | 4 Ga | 109.79 259 2 Ga | 6 N | 4 Ga | 109.16 260 1 Ga | 7 N | 3 Ga | 109.16 261 ------------------------------------------------------------------------------ 262 number of included internuclear angles: 8 263 ============================================================================== 264 265 266 267 **************************************************** 268 * * 269 * NWPW PSPW Calculation * 270 * * 271 * [ (Grassman/Stiefel manifold implementation) ] * 272 * * 273 * [ NorthWest Chemistry implementation ] * 274 * * 275 * version #5.10 06/12/02 * 276 * * 277 * This code was developed by Eric J. Bylaska, * 278 * and was based upon algorithms and code * 279 * developed by the group of Prof. John H. Weare * 280 * * 281 **************************************************** 282 >>> JOB STARTED AT Tue Oct 26 15:10:15 2010 <<< 283 ================ input data ======================== 284 library name resolved from: .nwchemrc 285 NWCHEM_NWPW_LIBRARY set to: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/nwpw/libraryps/> 286 Generating 1d pseudopotential for Ga 287 288 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.vpp 289 library name resolved from: .nwchemrc 290 NWCHEM_NWPW_LIBRARY set to: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/nwpw/libraryps/> 291 Generating 1d pseudopotential for N 292 293 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.vpp 294 random planewave guess, initial psi:band.movecs 295 - spin, nalpha, nbeta: 1 16 0 296 297 input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 298 Warning - Gram-Schmidt being performed on psi: 16.0000000000000 10.8210191970224 16.0000000000000 5.17898080297764 299 300 number of processors used: 4 301 processor grid : 4 x 1 302 parallel mapping : hilbert 303 parallel mapping : balanced 304 305 options: 306 boundary conditions = periodic (version3) 307 electron spin = restricted 308 exchange-correlation = LDA (Vosko et al) parameterization 309 310 elements involved in the cluster: 311 1: Ga core charge: 3.0000 lmax= 2 312 comment : Hamann pseudopotential 313 pseudpotential type : 0 314 highest angular component : 2 315 local potential used : 2 316 number of non-local projections: 4 317 cutoff = 1.128 1.506 2.118 318 319 2: N core charge: 5.0000 lmax= 2 320 comment : Hamann pseudopotential 321 pseudpotential type : 0 322 highest angular component : 2 323 local potential used : 2 324 number of non-local projections: 4 325 cutoff = 0.700 0.700 0.700 326 327 328 total charge: 0.000 329 330 atomic composition: 331 Ga : 4 N : 4 332 333 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) 334 number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) 335 336 supercell: 337 cell_name: cell_default 338 lattice: a1=< 5.920 0.000 0.000 > 339 a2=< 0.000 10.255 0.000 > 340 a3=< 0.000 0.000 9.653 > 341 reciprocal: b1=< 1.061 0.000 0.000 > 342 b2=< 0.000 0.613 0.000 > 343 b3=< 0.000 0.000 0.651 > 344 lattice: a= 5.920 b= 10.255 c= 9.653 345 alpha= 90.000 beta= 90.000 gamma= 90.000 346 omega= 586.0 347 348 density cutoff= 10.000 fft= 16x 16x 16( 446 waves 111 per task) 349 wavefnc cutoff= 10.000 fft= 16x 16x 16( 446 waves 111 per task) 350 ewald summation: cut radius= 1.88 and 8 351 madelung= 1.58898112 352 353 technical parameters: 354 time step= 5.80 ficticious mass= 400000.0 355 tolerance=.100E-06 (energy) 0.100E-06 (density) 356 maximum iterations = 1000 ( 10 inner 100 outer ) 357 358 359 360 361 362== Energy Calculation == 363 364 365 ============ Grassmann lmbfgs iteration ============ 366 >>> ITERATION STARTED AT Tue Oct 26 15:10:16 2010 <<< 367 iter. Energy DeltaE DeltaRho 368 ------------------------------------------------------ 369 - 15 steepest descent iterations performed 370 10 -0.4511269825E+02 -0.30112E+00 0.22417E+01 371 - 10 steepest descent iterations performed 372 20 -0.4648853474E+02 -0.66635E-01 0.83498E-01 373 - 10 steepest descent iterations performed 374 30 -0.4668325778E+02 -0.65612E-02 0.13946E-01 375 40 -0.4670543632E+02 -0.51735E-03 0.35224E-02 376 50 -0.4670721816E+02 -0.50781E-04 0.26063E-03 377 60 -0.4670735701E+02 -0.15935E-05 0.22588E-04 378 70 -0.4670736111E+02 -0.11414E-06 0.23507E-06 379 80 -0.4670736121E+02 -0.92963E-07 0.23769E-08 380 *** tolerance ok. iteration terminated 381 >>> ITERATION ENDED AT Tue Oct 26 15:10:17 2010 <<< 382 383 384== Summary Of Results == 385 386 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 387 388 total energy : -0.4670736121E+02 ( -0.58384E+01/ion) 389 total orbital energy: 0.2046631066E+01 ( 0.12791E+00/electron) 390 hartree energy : 0.9902996428E+01 ( 0.61894E+00/electron) 391 exc-corr energy : -0.1329222277E+02 ( -0.83076E+00/electron) 392 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 393 394 kinetic (planewave) : 0.2846763780E+02 ( 0.17792E+01/electron) 395 V_local (planewave) : -0.2934398068E+02 ( -0.18340E+01/electron) 396 V_nl (planewave) : 0.5050216234E+00 ( 0.31564E-01/electron) 397 V_Coul (planewave) : 0.1980599286E+02 ( 0.12379E+01/electron) 398 V_xc. (planewave) : -0.1738804054E+02 ( -0.10868E+01/electron) 399 Virial Coefficient : -0.9281067477E+00 400 401 orbital energies: 402 0.2993373E+00 ( 8.145eV) 403 0.2990278E+00 ( 8.137eV) 404 0.2971352E+00 ( 8.086eV) 405 0.2627997E+00 ( 7.151eV) 406 0.2535420E+00 ( 6.899eV) 407 0.2527827E+00 ( 6.879eV) 408 0.1947522E+00 ( 5.300eV) 409 0.1809225E+00 ( 4.923eV) 410 0.1079714E+00 ( 2.938eV) 411 0.6383514E-01 ( 1.737eV) 412 0.1282419E-01 ( 0.349eV) 413 -0.8698547E-02 ( -0.237eV) 414 -0.2553932E+00 ( -6.950eV) 415 -0.2824950E+00 ( -7.687eV) 416 -0.2865662E+00 ( -7.798eV) 417 -0.3684617E+00 ( -10.026eV) 418 419 Total PSPW energy : -0.4670736121E+02 420 421 422=== Spin Contamination === 423 424 <Sexact^2> = 0.00000000000000 425 <S^2> = 0.00000000000000 426 427 428 429== Center of Charge == 430 431spin up ( 0.0000, -0.3785, 0.6527 ) 432spin down ( 0.0000, -0.3785, 0.6527 ) 433 total ( 0.0000, -0.3785, 0.6527 ) 434ionic ( 1.4800, 0.8546, 1.6712 ) 435crystal ( 0.0000, 0.0000, 0.1008 ) 436 437 438== Crystal Dipole == 439 440mu = ( -0.0011, 12.1120, -17.6598 ) au 441|mu| = 21.4142 au, 54.4264 Debye 442 443 444== Molecular Dipole wrt Center of Mass == 445 446mu = ( 47.3589, 39.4586, 32.5917 ) au 447|mu| = 69.7286 au, 177.2221 Debye 448 449 output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 450 451 452== Timing == 453 454cputime in seconds 455 prologue : 0.114256E+01 456 main loop : 0.101792E+01 457 epilogue : 0.758123E-02 458 total : 0.216806E+01 459 cputime/step: 0.524702E-02 ( 194 evalulations, 71 linesearches) 460 461 462Time spent doing total step 463 FFTs : 0.360075E-01 0.185606E-03 464 dot products : 0.102598E+00 0.528854E-03 465 geodesic : 0.200529E+00 0.103366E-02 466 ffm_dgemm : 0.265233E-01 0.136718E-03 467 fmf_dgemm : 0.103692E+00 0.534494E-03 468 m_diagonalize : 0.623888E-02 0.321592E-04 469 - m_tredq : 0.000000E+00 0.000000E+00 470 - m_getdiags : 0.000000E+00 0.000000E+00 471 - m_tqliq : 0.000000E+00 0.000000E+00 472 - m_eigsrt : 0.000000E+00 0.000000E+00 473 exchange correlation : 0.738866E-01 0.380859E-03 474 local pseudopotentials : 0.233889E-03 0.120561E-05 475 non-local pseudopotentials : 0.146344E+00 0.754349E-03 476 hartree potentials : 0.531706E-02 0.274075E-04 477 ion-ion interaction : 0.942619E-01 0.485886E-03 478 structure factors : 0.281451E-02 0.145078E-04 479 phase factors : 0.300397E-04 0.154844E-06 480 masking and packing : 0.496989E-01 0.256180E-03 481 queue fft : 0.302943E+00 0.156156E-02 482 queue fft (serial) : 0.160937E+00 0.829574E-03 483 queue fft (message passing): 0.126623E+00 0.652695E-03 484 HFX potential : 0.000000E+00 0.000000E+00 485 qmmm LJ : 0.000000E+00 0.000000E+00 486 qmmm residual Q : 0.000000E+00 0.000000E+00 487 488 >>> JOB COMPLETED AT Tue Oct 26 15:10:17 2010 <<< 489 490 Task times cpu: 2.1s wall: 2.2s 491 492 493 NWChem Input Module 494 ------------------- 495 496 497 ********************************************************** 498 * * 499 * NWPW BAND Calculation * 500 * * 501 * [(bundled Grassman/Stiefel manifold implementation)] * 502 * * 503 * [ NorthWest Chemistry implementation ] * 504 * * 505 * version #1.10 01/31/03 * 506 * * 507 * A pseudopotential plane-wave band structure program * 508 * with Brillouin zone sampling for optimizing crystals, * 509 * slabs, and polymers. Developed by Eric J. Bylaska * 510 * , Edoardo Apra, and Patrick Nichols. * 511 * * 512 ********************************************************** 513 >>> JOB STARTED AT Tue Oct 26 15:10:17 2010 <<< 514 ================ input data ======================== 515 516 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp 517 518 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp 519 520 + converting wavefunctions from pspw format to band format 521 filename converted : band.movecs 522 pspw filename moved to: band.movecs.pspw 523 524 input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 525 526 number of processors used: 4 527 processor grid : 4 x 1 x 1 528 parallel mapping : hilbert 529 530 options: 531 boundary conditions = periodic (version3) 532 electron spin = restricted 533 exchange-correlation = Vosko et al parameterization 534 535 elements involved in the cluster: 536 1: Ga core charge: 3.0 lmax=2 537 comment : Hamann pseudopotential 538 pseudpotential type : 0 539 highest angular component : 2 540 local potential used : 2 541 number of non-local projections: 4 542 cutoff = 1.128 1.506 2.118 543 2: N core charge: 5.0 lmax=2 544 comment : Hamann pseudopotential 545 pseudpotential type : 0 546 highest angular component : 2 547 local potential used : 2 548 number of non-local projections: 4 549 cutoff = 0.700 0.700 0.700 550 551 total charge: 0.000 552 553 atomic composition: 554 Ga : 4 N : 4 555 556 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) 557 number of orbitals: spin up= 16 spin down= 16 (fourier space) 558 559 supercell: 560 lattice: a1=< 5.920 0.000 0.000 > 561 a2=< 0.000 10.255 0.000 > 562 a3=< 0.000 0.000 9.653 > 563 reciprocal: b1=< 1.061 0.000 0.000 > 564 b2=< 0.000 0.613 0.000 > 565 b3=< 0.000 0.000 0.651 > 566 567 lattice: a= 5.920 b= 10.255 c= 9.653 568 alpha= 90.000 beta= 90.000 gamma= 90.000 569 volume : 586.0 570 ewald summation: cut radius= 1.88 and 8 571 madelung= 1.58898112 572 573 brillouin zone: 574 number of zone points: 1 575 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> 576 577 computational grids: 578 density cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) 579 wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) 580 581 technical parameters: 582 time step= 5.80 ficticious mass= 400000.0 583 tolerance=.100E-06 (energy) 0.100E-06 (density) 584 maximum iterations = 1000 ( 10 inner 100 outer ) 585 586 587 588= energy calculation = 589 590 591 ======== bundled Grassmann lmbfgs iteration ======== 592 >>> ITERATION STARTED AT Tue Oct 26 15:10:17 2010 <<< 593 iter. Energy DeltaE DeltaRho 594 ------------------------------------------------------ 595 - 10 steepest descent iterations performed 596 10 -0.4670736126E+02 -0.32554E-07 0.18769E-09 597 *** tolerance ok. iteration terminated. 598 >>> ITERATION ENDED AT Tue Oct 26 15:10:18 2010 <<< 599 600 601 ============= summary of results ================= 602 603 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 604 605 total energy : -0.4670736126E+02 ( -0.58384E+01/ion) 606 total orbital energy: 0.2046628579E+01 ( 0.12791E+00/electron) 607 hartree energy : 0.9902993817E+01 ( 0.61894E+00/electron) 608 exc-corr energy : -0.1329222221E+02 ( -0.83076E+00/electron) 609 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 610 611 K.S. kinetic energy : 0.2846763128E+02 ( 0.17792E+01/electron) 612 K.S. V_l energy : -0.2934397297E+02 ( -0.18340E+01/electron) 613 K.S. V_nl energy : 0.5050224332E+00 ( 0.31564E-01/electron) 614 K.S. V_Hart energy : 0.1980598763E+02 ( 0.12379E+01/electron) 615 K.S. V_xc energy : -0.1738803980E+02 ( -0.10868E+01/electron) 616 K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) 617 Virial Coefficient : -0.9281068186E+00 618 619 Brillouin zone point: 1 620 weight= 1.000000 621 k =< 0.000 0.000 0.000> . <b1,b2,b3> 622 =< 0.000 0.000 0.000> 623 624 orbital energies: 625 0.2993371E+00 ( 8.145eV) occ=1.000 626 0.2990276E+00 ( 8.137eV) occ=1.000 627 0.2971355E+00 ( 8.086eV) occ=1.000 628 0.2627996E+00 ( 7.151eV) occ=1.000 629 0.2535420E+00 ( 6.899eV) occ=1.000 630 0.2527823E+00 ( 6.879eV) occ=1.000 631 0.1947522E+00 ( 5.300eV) occ=1.000 632 0.1809225E+00 ( 4.923eV) occ=1.000 633 0.1079713E+00 ( 2.938eV) occ=1.000 634 0.6383554E-01 ( 1.737eV) occ=1.000 635 0.1282393E-01 ( 0.349eV) occ=1.000 636 -0.8698660E-02 ( -0.237eV) occ=1.000 637 -0.2553933E+00 ( -6.950eV) occ=1.000 638 -0.2824952E+00 ( -7.687eV) occ=1.000 639 -0.2865663E+00 ( -7.798eV) occ=1.000 640 -0.3684618E+00 ( -10.026eV) occ=1.000 641 642 Total BAND energy : -0.4670736126E+02 643 644 645=== Spin Contamination === 646 647 <Sexact^2> = 0.00000000000000 648 <S^2> = 0.00000000000000 649 650 651 output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 652 653 654== Timing == 655 656cputime in seconds 657 prologue : 0.714569E+00 658 main loop : 0.755992E-01 659 epilogue : 0.810695E-02 660 total : 0.798275E+00 661 cputime/step: 0.539994E-02 ( 14 evalulations, 1 linesearches) 662 663 664Time spent doing total step 665 FFTs : 0.264310E-02 0.188793E-03 666 dot products : 0.204550E-01 0.146107E-02 667 geodesic : 0.301838E-02 0.215599E-03 668 ffm_dgemm : 0.000000E+00 0.000000E+00 669 fmf_dgemm : 0.000000E+00 0.000000E+00 670 m_diagonalize : 0.000000E+00 0.000000E+00 671 - m_tredq : 0.000000E+00 0.000000E+00 672 - m_getdiags : 0.000000E+00 0.000000E+00 673 - m_tqliq : 0.000000E+00 0.000000E+00 674 - m_eigsrt : 0.000000E+00 0.000000E+00 675 exchange correlation : 0.495195E-02 0.353711E-03 676 local pseudopotentials : 0.243902E-03 0.174216E-04 677 non-local pseudopotentials : 0.130477E-01 0.931978E-03 678 hartree potentials : 0.169279E-03 0.120914E-04 679 ion-ion interaction : 0.113761E-01 0.812582E-03 680 structure factors : 0.488516E-03 0.348940E-04 681 phase factors : 0.000000E+00 0.000000E+00 682 masking and packing : 0.470223E-02 0.335874E-03 683 queue fft : 0.253961E-01 0.181400E-02 684 queue fft (serial) : 0.125512E-01 0.896512E-03 685 queue fft (message passing): 0.114021E-01 0.814434E-03 686 HFX potential : 0.000000E+00 0.000000E+00 687 qmmm LJ : 0.000000E+00 0.000000E+00 688 qmmm residual Q : 0.000000E+00 0.000000E+00 689 690 >>> JOB COMPLETED AT Tue Oct 26 15:10:18 2010 <<< 691 692 Task times cpu: 0.8s wall: 0.8s 693 694 695 NWChem Input Module 696 ------------------- 697 698 699 ********************************************************** 700 * * 701 * NWPW BAND Calculation * 702 * * 703 * [(bundled Grassman/Stiefel manifold implementation)] * 704 * * 705 * [ NorthWest Chemistry implementation ] * 706 * * 707 * version #1.10 01/31/03 * 708 * * 709 * A pseudopotential plane-wave band structure program * 710 * with Brillouin zone sampling for optimizing crystals, * 711 * slabs, and polymers. Developed by Eric J. Bylaska * 712 * , Edoardo Apra, and Patrick Nichols. * 713 * * 714 ********************************************************** 715 >>> JOB STARTED AT Tue Oct 26 15:10:18 2010 <<< 716 ================ input data ======================== 717 Brillioun Zone Points do not match! 718 NB = 1 not equal 3 719 720 pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp 721 722 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp 723 Brillioun Zone Points do not match! 724 NB = 1 not equal 3 725 726 pseudopotential is not correctly formatted---bad brillioun zone:N.cpp 727 728 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp 729 730 input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 731Warning - Orthogonalization performed, spin,zone: 1 1 732 - error(before)= 0.728559E-02 ( 0.159927E+02) 733 - error(after)= 0.000000E+00 ( 0.160000E+02) 734Warning - Orthogonalization performed, spin,zone: 1 2 735 - error(before)= 0.124401E-01 ( 0.159876E+02) 736 - error(after)= 0.000000E+00 ( 0.160000E+02) 737Warning - Orthogonalization performed, spin,zone: 1 3 738 - error(before)= 0.157657E-01 ( 0.159842E+02) 739 - error(after)= 0.177636E-14 ( 0.160000E+02) 740 741 number of processors used: 4 742 processor grid : 4 x 1 x 1 743 parallel mapping : hilbert 744 745 options: 746 boundary conditions = periodic (version3) 747 electron spin = restricted 748 exchange-correlation = Vosko et al parameterization 749 750 elements involved in the cluster: 751 1: Ga core charge: 3.0 lmax=2 752 comment : Hamann pseudopotential 753 pseudpotential type : 0 754 highest angular component : 2 755 local potential used : 2 756 number of non-local projections: 4 757 cutoff = 1.128 1.506 2.118 758 2: N core charge: 5.0 lmax=2 759 comment : Hamann pseudopotential 760 pseudpotential type : 0 761 highest angular component : 2 762 local potential used : 2 763 number of non-local projections: 4 764 cutoff = 0.700 0.700 0.700 765 766 total charge: 0.000 767 768 atomic composition: 769 Ga : 4 N : 4 770 771 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) 772 number of orbitals: spin up= 16 spin down= 16 (fourier space) 773 774 supercell: 775 lattice: a1=< 5.920 0.000 0.000 > 776 a2=< 0.000 10.255 0.000 > 777 a3=< 0.000 0.000 9.653 > 778 reciprocal: b1=< 1.061 0.000 0.000 > 779 b2=< 0.000 0.613 0.000 > 780 b3=< 0.000 0.000 0.651 > 781 782 lattice: a= 5.920 b= 10.255 c= 9.653 783 alpha= 90.000 beta= 90.000 gamma= 90.000 784 volume : 586.0 785 ewald summation: cut radius= 1.88 and 8 786 madelung= 1.58898112 787 788 brillouin zone: 789 number of zone points: 3 790 weight= 0.333 ks=< 0.222 0.000 0.250 >, k=< 0.236 0.000 0.163> 791 weight= 0.333 ks=< 0.444 0.000 0.250 >, k=< 0.472 0.000 0.163> 792 weight= 0.333 ks=< 0.556 0.333 0.250 >, k=< 0.590 0.204 0.163> 793 794 computational grids: 795 density cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) 796 wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 888 waves 222 per task) 797 wavefnc 2 cutoff= 10.000 fft= 16x 16x 16( 883 waves 220 per task) 798 wavefnc 3 cutoff= 10.000 fft= 16x 16x 16( 890 waves 224 per task) 799 800 technical parameters: 801 time step= 5.80 ficticious mass= 400000.0 802 tolerance=.100E-06 (energy) 0.100E-06 (density) 803 maximum iterations = 1000 ( 10 inner 100 outer ) 804 805 806 807= energy calculation = 808 809 810 ======== bundled Grassmann lmbfgs iteration ======== 811 >>> ITERATION STARTED AT Tue Oct 26 15:10:19 2010 <<< 812 iter. Energy DeltaE DeltaRho 813 ------------------------------------------------------ 814 10 -0.4751287724E+02 -0.98242E-02 0.60427E-01 815 - 10 steepest descent iterations performed 816 20 -0.4752521950E+02 -0.30025E-04 0.11986E-03 817 30 -0.4752527344E+02 -0.18680E-06 0.31185E-06 818 40 -0.4752527351E+02 -0.73766E-07 0.10392E-09 819 *** tolerance ok. iteration terminated. 820 >>> ITERATION ENDED AT Tue Oct 26 15:10:20 2010 <<< 821 822 823 ============= summary of results ================= 824 825 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 826 827 total energy : -0.4752527351E+02 ( -0.59407E+01/ion) 828 total orbital energy: 0.3222226463E+00 ( 0.20139E-01/electron) 829 hartree energy : 0.8910396016E+01 ( 0.55690E+00/electron) 830 exc-corr energy : -0.1302181319E+02 ( -0.81386E+00/electron) 831 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 832 833 K.S. kinetic energy : 0.2620928078E+02 ( 0.16381E+01/electron) 834 K.S. V_l energy : -0.2787376451E+02 ( -0.17421E+01/electron) 835 K.S. V_nl energy : 0.1197441014E+01 ( 0.74840E-01/electron) 836 K.S. V_Hart energy : 0.1782079203E+02 ( 0.11138E+01/electron) 837 K.S. V_xc energy : -0.1703152667E+02 ( -0.10645E+01/electron) 838 K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) 839 Virial Coefficient : -0.9877057807E+00 840 841 Brillouin zone point: 1 842 weight= 0.333333 843 k =< 0.222 0.000 0.250> . <b1,b2,b3> 844 =< 0.236 0.000 0.163> 845 846 orbital energies: 847 0.2386202E+00 ( 6.493eV) occ=1.000 848 0.2359344E+00 ( 6.420eV) occ=1.000 849 0.1985560E+00 ( 5.403eV) occ=1.000 850 0.1883712E+00 ( 5.126eV) occ=1.000 851 0.1543047E+00 ( 4.199eV) occ=1.000 852 0.1479483E+00 ( 4.026eV) occ=1.000 853 0.1425457E+00 ( 3.879eV) occ=1.000 854 0.1320900E+00 ( 3.594eV) occ=1.000 855 0.7970966E-01 ( 2.169eV) occ=1.000 856 0.2877725E-01 ( 0.783eV) occ=1.000 857 0.2335951E-01 ( 0.636eV) occ=1.000 858 0.9027493E-02 ( 0.246eV) occ=1.000 859 -0.2983556E+00 ( -8.119eV) occ=1.000 860 -0.3096058E+00 ( -8.425eV) occ=1.000 861 -0.3236061E+00 ( -8.806eV) occ=1.000 862 -0.3723691E+00 ( -10.133eV) occ=1.000 863 864 Brillouin zone point: 2 865 weight= 0.333333 866 k =< 0.444 0.000 0.250> . <b1,b2,b3> 867 =< 0.472 0.000 0.163> 868 869 orbital energies: 870 0.2160183E+00 ( 5.878eV) occ=1.000 871 0.1964945E+00 ( 5.347eV) occ=1.000 872 0.1733821E+00 ( 4.718eV) occ=1.000 873 0.1500417E+00 ( 4.083eV) occ=1.000 874 0.1386718E+00 ( 3.773eV) occ=1.000 875 0.1242906E+00 ( 3.382eV) occ=1.000 876 0.1223923E+00 ( 3.330eV) occ=1.000 877 0.8035734E-01 ( 2.187eV) occ=1.000 878 0.4493183E-01 ( 1.223eV) occ=1.000 879 0.2676480E-01 ( 0.728eV) occ=1.000 880 0.2024353E-01 ( 0.551eV) occ=1.000 881 0.1859342E-01 ( 0.506eV) occ=1.000 882 -0.2972945E+00 ( -8.090eV) occ=1.000 883 -0.3008529E+00 ( -8.187eV) occ=1.000 884 -0.3129175E+00 ( -8.515eV) occ=1.000 885 -0.3317785E+00 ( -9.028eV) occ=1.000 886 887 Brillouin zone point: 3 888 weight= 0.333333 889 k =< 0.556 0.333 0.250> . <b1,b2,b3> 890 =< 0.590 0.204 0.163> 891 892 orbital energies: 893 0.2103503E+00 ( 5.724eV) occ=1.000 894 0.2003383E+00 ( 5.452eV) occ=1.000 895 0.1974940E+00 ( 5.374eV) occ=1.000 896 0.1840667E+00 ( 5.009eV) occ=1.000 897 0.1600432E+00 ( 4.355eV) occ=1.000 898 0.1526268E+00 ( 4.153eV) occ=1.000 899 0.1169439E+00 ( 3.182eV) occ=1.000 900 0.1168500E+00 ( 3.180eV) occ=1.000 901 0.2996245E-01 ( 0.815eV) occ=1.000 902 0.2243811E-01 ( 0.611eV) occ=1.000 903 -0.2980364E-02 ( -0.081eV) occ=1.000 904 -0.7210052E-02 ( -0.196eV) occ=1.000 905 -0.2989195E+00 ( -8.134eV) occ=1.000 906 -0.3005917E+00 ( -8.180eV) occ=1.000 907 -0.3162642E+00 ( -8.606eV) occ=1.000 908 -0.3264608E+00 ( -8.884eV) occ=1.000 909 910 Total BAND energy : -0.4752527351E+02 911 912 913=== Spin Contamination === 914 915 <Sexact^2> = 0.00000000000000 916 <S^2> = 0.00000000000000 917 918 919 output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 920 921 922== Timing == 923 924cputime in seconds 925 prologue : 0.125692E+01 926 main loop : 0.122449E+01 927 epilogue : 0.197170E-01 928 total : 0.250113E+01 929 cputime/step: 0.153061E-01 ( 80 evalulations, 31 linesearches) 930 931 932Time spent doing total step 933 FFTs : 0.163349E-01 0.204187E-03 934 dot products : 0.468949E+00 0.586186E-02 935 geodesic : 0.348350E+00 0.435437E-02 936 ffm_dgemm : 0.000000E+00 0.000000E+00 937 fmf_dgemm : 0.000000E+00 0.000000E+00 938 m_diagonalize : 0.000000E+00 0.000000E+00 939 - m_tredq : 0.000000E+00 0.000000E+00 940 - m_getdiags : 0.000000E+00 0.000000E+00 941 - m_tqliq : 0.000000E+00 0.000000E+00 942 - m_eigsrt : 0.000000E+00 0.000000E+00 943 exchange correlation : 0.280972E-01 0.351214E-03 944 local pseudopotentials : 0.278950E-03 0.348687E-05 945 non-local pseudopotentials : 0.210298E+00 0.262873E-02 946 hartree potentials : 0.281119E-02 0.351399E-04 947 ion-ion interaction : 0.458131E-01 0.572664E-03 948 structure factors : 0.486134E-02 0.607667E-04 949 phase factors : 0.000000E+00 0.000000E+00 950 masking and packing : 0.564363E-01 0.705454E-03 951 queue fft : 0.418588E+00 0.523235E-02 952 queue fft (serial) : 0.194788E+00 0.243485E-02 953 queue fft (message passing): 0.192428E+00 0.240535E-02 954 HFX potential : 0.000000E+00 0.000000E+00 955 qmmm LJ : 0.000000E+00 0.000000E+00 956 qmmm residual Q : 0.000000E+00 0.000000E+00 957 958 >>> JOB COMPLETED AT Tue Oct 26 15:10:20 2010 <<< 959 960 Task times cpu: 2.5s wall: 2.5s 961 962 963 NWChem Input Module 964 ------------------- 965 966 967 ********************************************************** 968 * * 969 * NWPW BAND Calculation * 970 * * 971 * [(bundled Grassman/Stiefel manifold implementation)] * 972 * * 973 * [ NorthWest Chemistry implementation ] * 974 * * 975 * version #1.10 01/31/03 * 976 * * 977 * A pseudopotential plane-wave band structure program * 978 * with Brillouin zone sampling for optimizing crystals, * 979 * slabs, and polymers. Developed by Eric J. Bylaska * 980 * , Edoardo Apra, and Patrick Nichols. * 981 * * 982 ********************************************************** 983 >>> JOB STARTED AT Tue Oct 26 15:10:20 2010 <<< 984 ================ input data ======================== 985 Brillioun Zone Points do not match! 986 NB = 3 not equal 1 987 988 pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp 989 990 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp 991 Brillioun Zone Points do not match! 992 NB = 3 not equal 1 993 994 pseudopotential is not correctly formatted---bad brillioun zone:N.cpp 995 996 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp 997 998 input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 999Warning - Orthogonalization performed, spin,zone: 1 1 1000 - error(before)= 0.812913E-02 ( 0.159919E+02) 1001 - error(after)= 0.000000E+00 ( 0.160000E+02) 1002 1003 number of processors used: 4 1004 processor grid : 4 x 1 x 1 1005 parallel mapping : hilbert 1006 1007 options: 1008 boundary conditions = periodic (version3) 1009 electron spin = restricted 1010 exchange-correlation = Vosko et al parameterization 1011 1012 elements involved in the cluster: 1013 1: Ga core charge: 3.0 lmax=2 1014 comment : Hamann pseudopotential 1015 pseudpotential type : 0 1016 highest angular component : 2 1017 local potential used : 2 1018 number of non-local projections: 4 1019 cutoff = 1.128 1.506 2.118 1020 2: N core charge: 5.0 lmax=2 1021 comment : Hamann pseudopotential 1022 pseudpotential type : 0 1023 highest angular component : 2 1024 local potential used : 2 1025 number of non-local projections: 4 1026 cutoff = 0.700 0.700 0.700 1027 1028 total charge: 0.000 1029 1030 atomic composition: 1031 Ga : 4 N : 4 1032 1033 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) 1034 number of orbitals: spin up= 16 spin down= 16 (fourier space) 1035 1036 supercell: 1037 lattice: a1=< 5.920 0.000 0.000 > 1038 a2=< 0.000 10.255 0.000 > 1039 a3=< 0.000 0.000 9.653 > 1040 reciprocal: b1=< 1.061 0.000 0.000 > 1041 b2=< 0.000 0.613 0.000 > 1042 b3=< 0.000 0.000 0.651 > 1043 1044 lattice: a= 5.920 b= 10.255 c= 9.653 1045 alpha= 90.000 beta= 90.000 gamma= 90.000 1046 volume : 586.0 1047 ewald summation: cut radius= 1.88 and 8 1048 madelung= 1.58898112 1049 1050 brillouin zone: 1051 number of zone points: 1 1052 weight= 1.000 ks=< 0.500 0.500 0.500 >, k=< 0.531 0.306 0.325> 1053 1054 computational grids: 1055 density cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) 1056 wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 896 waves 224 per task) 1057 1058 technical parameters: 1059 time step= 5.80 ficticious mass= 400000.0 1060 tolerance=.100E-06 (energy) 0.100E-06 (density) 1061 maximum iterations = 1000 ( 10 inner 100 outer ) 1062 1063 1064 1065= energy calculation = 1066 1067 1068 ======== bundled Grassmann lmbfgs iteration ======== 1069 >>> ITERATION STARTED AT Tue Oct 26 15:10:21 2010 <<< 1070 iter. Energy DeltaE DeltaRho 1071 ------------------------------------------------------ 1072 10 -0.4740236636E+02 -0.13672E-01 0.74217E-02 1073 - 10 steepest descent iterations performed 1074 20 -0.4742718688E+02 -0.10418E-03 0.13498E-03 1075 30 -0.4742731913E+02 -0.10938E-06 0.68949E-06 1076 40 -0.4742731917E+02 -0.40881E-07 0.51209E-10 1077 *** tolerance ok. iteration terminated. 1078 >>> ITERATION ENDED AT Tue Oct 26 15:10:21 2010 <<< 1079 1080 1081 ============= summary of results ================= 1082 1083 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 1084 1085 total energy : -0.4742731917E+02 ( -0.59284E+01/ion) 1086 total orbital energy: 0.7586445961E+00 ( 0.47415E-01/electron) 1087 hartree energy : 0.9281870269E+01 ( 0.58012E+00/electron) 1088 exc-corr energy : -0.1312573059E+02 ( -0.82036E+00/electron) 1089 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 1090 1091 K.S. kinetic energy : 0.2676818466E+02 ( 0.16730E+01/electron) 1092 K.S. V_l energy : -0.2841542073E+02 ( -0.17760E+01/electron) 1093 K.S. V_nl energy : 0.1010590852E+01 ( 0.63162E-01/electron) 1094 K.S. V_Hart energy : 0.1856374054E+02 ( 0.11602E+01/electron) 1095 K.S. V_xc energy : -0.1716845072E+02 ( -0.10730E+01/electron) 1096 K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) 1097 Virial Coefficient : -0.9716587208E+00 1098 1099 Brillouin zone point: 1 1100 weight= 1.000000 1101 k =< 0.500 0.500 0.500> . <b1,b2,b3> 1102 =< 0.531 0.306 0.325> 1103 1104 orbital energies: 1105 0.1997718E+00 ( 5.436eV) occ=1.000 1106 0.1997715E+00 ( 5.436eV) occ=1.000 1107 0.1965675E+00 ( 5.349eV) occ=1.000 1108 0.1965670E+00 ( 5.349eV) occ=1.000 1109 0.1962106E+00 ( 5.339eV) occ=1.000 1110 0.1962102E+00 ( 5.339eV) occ=1.000 1111 0.1943240E+00 ( 5.288eV) occ=1.000 1112 0.1943238E+00 ( 5.288eV) occ=1.000 1113 -0.3456436E-02 ( -0.094eV) occ=1.000 1114 -0.3456933E-02 ( -0.094eV) occ=1.000 1115 -0.3851197E-02 ( -0.105eV) occ=1.000 1116 -0.3851958E-02 ( -0.105eV) occ=1.000 1117 -0.2942165E+00 ( -8.006eV) occ=1.000 1118 -0.2942166E+00 ( -8.006eV) occ=1.000 1119 -0.2956871E+00 ( -8.046eV) occ=1.000 1120 -0.2956872E+00 ( -8.046eV) occ=1.000 1121 1122 Total BAND energy : -0.4742731917E+02 1123 1124 1125=== Spin Contamination === 1126 1127 <Sexact^2> = 0.00000000000000 1128 <S^2> = 0.00000000000000 1129 1130 1131 output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 1132 1133 1134== Timing == 1135 1136cputime in seconds 1137 prologue : 0.713321E+00 1138 main loop : 0.543163E+00 1139 epilogue : 0.846314E-02 1140 total : 0.126495E+01 1141 cputime/step: 0.678954E-02 ( 80 evalulations, 31 linesearches) 1142 1143 1144Time spent doing total step 1145 FFTs : 0.151011E-01 0.188764E-03 1146 dot products : 0.165943E+00 0.207428E-02 1147 geodesic : 0.138885E+00 0.173606E-02 1148 ffm_dgemm : 0.000000E+00 0.000000E+00 1149 fmf_dgemm : 0.000000E+00 0.000000E+00 1150 m_diagonalize : 0.000000E+00 0.000000E+00 1151 - m_tredq : 0.000000E+00 0.000000E+00 1152 - m_getdiags : 0.000000E+00 0.000000E+00 1153 - m_tqliq : 0.000000E+00 0.000000E+00 1154 - m_eigsrt : 0.000000E+00 0.000000E+00 1155 exchange correlation : 0.276773E-01 0.345966E-03 1156 local pseudopotentials : 0.708103E-04 0.885129E-06 1157 non-local pseudopotentials : 0.746419E-01 0.933024E-03 1158 hartree potentials : 0.256635E-02 0.320794E-04 1159 ion-ion interaction : 0.454190E-01 0.567737E-03 1160 structure factors : 0.162242E-02 0.202803E-04 1161 phase factors : 0.000000E+00 0.000000E+00 1162 masking and packing : 0.179160E-01 0.223950E-03 1163 queue fft : 0.177726E+00 0.222157E-02 1164 queue fft (serial) : 0.637577E-01 0.796972E-03 1165 queue fft (message passing): 0.106261E+00 0.132827E-02 1166 HFX potential : 0.000000E+00 0.000000E+00 1167 qmmm LJ : 0.000000E+00 0.000000E+00 1168 qmmm residual Q : 0.000000E+00 0.000000E+00 1169 1170 >>> JOB COMPLETED AT Tue Oct 26 15:10:21 2010 <<< 1171 1172 Task times cpu: 1.3s wall: 1.3s 1173 1174 1175 NWChem Input Module 1176 ------------------- 1177 1178 1179 ********************************************************** 1180 * * 1181 * NWPW BAND Calculation * 1182 * * 1183 * [(bundled Grassman/Stiefel manifold implementation)] * 1184 * * 1185 * [ NorthWest Chemistry implementation ] * 1186 * * 1187 * version #1.10 01/31/03 * 1188 * * 1189 * A pseudopotential plane-wave band structure program * 1190 * with Brillouin zone sampling for optimizing crystals, * 1191 * slabs, and polymers. Developed by Eric J. Bylaska * 1192 * , Edoardo Apra, and Patrick Nichols. * 1193 * * 1194 ********************************************************** 1195 >>> JOB STARTED AT Tue Oct 26 15:10:21 2010 <<< 1196 ================ input data ======================== 1197 Brillioun Zone Vectors do not match! 1198 1199 pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp 1200 1201 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp 1202 Brillioun Zone Vectors do not match! 1203 1204 pseudopotential is not correctly formatted---bad brillioun zone:N.cpp 1205 1206 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp 1207 1208 input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 1209Warning - Orthogonalization performed, spin,zone: 1 1 1210 - error(before)= 0.161135E-01 ( 0.159839E+02) 1211 - error(after)= 0.000000E+00 ( 0.160000E+02) 1212 1213 number of processors used: 4 1214 processor grid : 4 x 1 x 1 1215 parallel mapping : hilbert 1216 1217 options: 1218 boundary conditions = periodic (version3) 1219 electron spin = restricted 1220 exchange-correlation = Vosko et al parameterization 1221 1222 elements involved in the cluster: 1223 1: Ga core charge: 3.0 lmax=2 1224 comment : Hamann pseudopotential 1225 pseudpotential type : 0 1226 highest angular component : 2 1227 local potential used : 2 1228 number of non-local projections: 4 1229 cutoff = 1.128 1.506 2.118 1230 2: N core charge: 5.0 lmax=2 1231 comment : Hamann pseudopotential 1232 pseudpotential type : 0 1233 highest angular component : 2 1234 local potential used : 2 1235 number of non-local projections: 4 1236 cutoff = 0.700 0.700 0.700 1237 1238 total charge: 0.000 1239 1240 atomic composition: 1241 Ga : 4 N : 4 1242 1243 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) 1244 number of orbitals: spin up= 16 spin down= 16 (fourier space) 1245 1246 supercell: 1247 lattice: a1=< 5.920 0.000 0.000 > 1248 a2=< 0.000 10.255 0.000 > 1249 a3=< 0.000 0.000 9.653 > 1250 reciprocal: b1=< 1.061 0.000 0.000 > 1251 b2=< 0.000 0.613 0.000 > 1252 b3=< 0.000 0.000 0.651 > 1253 1254 lattice: a= 5.920 b= 10.255 c= 9.653 1255 alpha= 90.000 beta= 90.000 gamma= 90.000 1256 volume : 586.0 1257 ewald summation: cut radius= 1.88 and 8 1258 madelung= 1.58898112 1259 1260 brillouin zone: 1261 number of zone points: 1 1262 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> 1263 1264 computational grids: 1265 density cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) 1266 wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) 1267 1268 technical parameters: 1269 time step= 5.80 ficticious mass= 400000.0 1270 tolerance=.100E-08 (energy) 0.100E-08 (density) 1271 maximum iterations = 1000 ( 10 inner 100 outer ) 1272 1273 1274 1275= energy calculation = 1276 1277 1278 ======== bundled Grassmann lmbfgs iteration ======== 1279 >>> ITERATION STARTED AT Tue Oct 26 15:10:22 2010 <<< 1280 iter. Energy DeltaE DeltaRho 1281 ------------------------------------------------------ 1282 10 -0.4664391547E+02 -0.26439E-01 0.56455E-01 1283 - 10 steepest descent iterations performed 1284 20 -0.4669936782E+02 -0.77871E-03 0.61672E-03 1285 30 -0.4670665603E+02 -0.36684E-03 0.31210E-03 1286 40 -0.4670735088E+02 -0.47321E-05 0.33231E-05 1287 50 -0.4670736049E+02 -0.21981E-06 0.20666E-06 1288 60 -0.4670736135E+02 -0.30433E-07 0.20228E-07 1289 70 -0.4670736149E+02 -0.34863E-08 0.33111E-08 1290 80 -0.4670736150E+02 -0.90853E-09 0.39924E-10 1291 *** tolerance ok. iteration terminated. 1292 >>> ITERATION ENDED AT Tue Oct 26 15:10:23 2010 <<< 1293 1294 1295 ============= summary of results ================= 1296 1297 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 1298 1299 total energy : -0.4670736150E+02 ( -0.58384E+01/ion) 1300 total orbital energy: 0.2046625854E+01 ( 0.12791E+00/electron) 1301 hartree energy : 0.9902990493E+01 ( 0.61894E+00/electron) 1302 exc-corr energy : -0.1329221954E+02 ( -0.83076E+00/electron) 1303 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 1304 1305 K.S. kinetic energy : 0.2846762916E+02 ( 0.17792E+01/electron) 1306 K.S. V_l energy : -0.2934396851E+02 ( -0.18340E+01/electron) 1307 K.S. V_nl energy : 0.5050205177E+00 ( 0.31564E-01/electron) 1308 K.S. V_Hart energy : 0.1980598099E+02 ( 0.12379E+01/electron) 1309 K.S. V_xc energy : -0.1738803629E+02 ( -0.10868E+01/electron) 1310 K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) 1311 Virial Coefficient : -0.9281069090E+00 1312 1313 Brillouin zone point: 1 1314 weight= 1.000000 1315 k =< 0.000 0.000 0.000> . <b1,b2,b3> 1316 =< 0.000 0.000 0.000> 1317 1318 orbital energies: 1319 0.2993371E+00 ( 8.145eV) occ=1.000 1320 0.2990274E+00 ( 8.137eV) occ=1.000 1321 0.2971361E+00 ( 8.086eV) occ=1.000 1322 0.2627993E+00 ( 7.151eV) occ=1.000 1323 0.2535414E+00 ( 6.899eV) occ=1.000 1324 0.2527818E+00 ( 6.879eV) occ=1.000 1325 0.1947527E+00 ( 5.300eV) occ=1.000 1326 0.1809222E+00 ( 4.923eV) occ=1.000 1327 0.1079712E+00 ( 2.938eV) occ=1.000 1328 0.6383896E-01 ( 1.737eV) occ=1.000 1329 0.1282093E-01 ( 0.349eV) occ=1.000 1330 -0.8698667E-02 ( -0.237eV) occ=1.000 1331 -0.2553925E+00 ( -6.950eV) occ=1.000 1332 -0.2824955E+00 ( -7.687eV) occ=1.000 1333 -0.2865675E+00 ( -7.798eV) occ=1.000 1334 -0.3684620E+00 ( -10.026eV) occ=1.000 1335 1336 Total BAND energy : -0.4670736150E+02 1337 1338 1339=== Spin Contamination === 1340 1341 <Sexact^2> = 0.00000000000000 1342 <S^2> = 0.00000000000000 1343 1344 1345 output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 1346 1347 1348== Timing == 1349 1350cputime in seconds 1351 prologue : 0.720875E+00 1352 main loop : 0.114643E+01 1353 epilogue : 0.801015E-02 1354 total : 0.187531E+01 1355 cputime/step: 0.666527E-02 ( 172 evalulations, 73 linesearches) 1356 1357 1358Time spent doing total step 1359 FFTs : 0.328174E-01 0.190799E-03 1360 dot products : 0.391170E+00 0.227424E-02 1361 geodesic : 0.362666E+00 0.210853E-02 1362 ffm_dgemm : 0.000000E+00 0.000000E+00 1363 fmf_dgemm : 0.000000E+00 0.000000E+00 1364 m_diagonalize : 0.000000E+00 0.000000E+00 1365 - m_tredq : 0.000000E+00 0.000000E+00 1366 - m_getdiags : 0.000000E+00 0.000000E+00 1367 - m_tqliq : 0.000000E+00 0.000000E+00 1368 - m_eigsrt : 0.000000E+00 0.000000E+00 1369 exchange correlation : 0.593293E-01 0.344938E-03 1370 local pseudopotentials : 0.246048E-03 0.143051E-05 1371 non-local pseudopotentials : 0.158976E+00 0.924281E-03 1372 hartree potentials : 0.574901E-02 0.334245E-04 1373 ion-ion interaction : 0.915558E-01 0.532301E-03 1374 structure factors : 0.325700E-02 0.189361E-04 1375 phase factors : 0.000000E+00 0.000000E+00 1376 masking and packing : 0.441821E-01 0.256873E-03 1377 queue fft : 0.308839E+00 0.179557E-02 1378 queue fft (serial) : 0.154167E+00 0.896319E-03 1379 queue fft (message passing): 0.137770E+00 0.800988E-03 1380 HFX potential : 0.000000E+00 0.000000E+00 1381 qmmm LJ : 0.000000E+00 0.000000E+00 1382 qmmm residual Q : 0.000000E+00 0.000000E+00 1383 1384 >>> JOB COMPLETED AT Tue Oct 26 15:10:23 2010 <<< 1385 1386 Task times cpu: 1.9s wall: 1.9s 1387 1388 1389 NWChem Input Module 1390 ------------------- 1391 1392 1393 ********************************************************** 1394 * * 1395 * NWPW BAND Calculation * 1396 * * 1397 * [(bundled Grassman/Stiefel manifold implementation)] * 1398 * * 1399 * [ NorthWest Chemistry implementation ] * 1400 * * 1401 * version #1.10 01/31/03 * 1402 * * 1403 * A pseudopotential plane-wave band structure program * 1404 * with Brillouin zone sampling for optimizing crystals, * 1405 * slabs, and polymers. Developed by Eric J. Bylaska * 1406 * , Edoardo Apra, and Patrick Nichols. * 1407 * * 1408 ********************************************************** 1409 >>> JOB STARTED AT Tue Oct 26 15:10:23 2010 <<< 1410 ================ input data ======================== 1411 Brillioun Zone Vectors do not match! 1412 1413 pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp 1414 1415 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp 1416 Brillioun Zone Vectors do not match! 1417 1418 pseudopotential is not correctly formatted---bad brillioun zone:N.cpp 1419 1420 Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp 1421 1422 input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 1423Warning - Orthogonalization performed, spin,zone: 1 1 1424 - error(before)= 0.746075E-02 ( 0.159925E+02) 1425 - error(after)= 0.355271E-14 ( 0.160000E+02) 1426 1427 number of processors used: 4 1428 processor grid : 4 x 1 x 1 1429 parallel mapping : hilbert 1430 1431 options: 1432 boundary conditions = periodic (version3) 1433 electron spin = restricted 1434 exchange-correlation = Vosko et al parameterization 1435 1436 elements involved in the cluster: 1437 1: Ga core charge: 3.0 lmax=2 1438 comment : Hamann pseudopotential 1439 pseudpotential type : 0 1440 highest angular component : 2 1441 local potential used : 2 1442 number of non-local projections: 4 1443 cutoff = 1.128 1.506 2.118 1444 2: N core charge: 5.0 lmax=2 1445 comment : Hamann pseudopotential 1446 pseudpotential type : 0 1447 highest angular component : 2 1448 local potential used : 2 1449 number of non-local projections: 4 1450 cutoff = 0.700 0.700 0.700 1451 1452 total charge: 0.000 1453 1454 atomic composition: 1455 Ga : 4 N : 4 1456 1457 number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) 1458 number of orbitals: spin up= 16 spin down= 16 (fourier space) 1459 1460 supercell: 1461 lattice: a1=< 5.920 0.000 0.000 > 1462 a2=< 0.000 10.255 0.000 > 1463 a3=< 0.000 0.000 9.653 > 1464 reciprocal: b1=< 1.061 0.000 0.000 > 1465 b2=< 0.000 0.613 0.000 > 1466 b3=< 0.000 0.000 0.651 > 1467 1468 lattice: a= 5.920 b= 10.255 c= 9.653 1469 alpha= 90.000 beta= 90.000 gamma= 90.000 1470 volume : 586.0 1471 ewald summation: cut radius= 1.88 and 8 1472 madelung= 1.58898112 1473 1474 brillouin zone: 1475 number of zone points: 1 1476 weight= 1.000 ks=< 0.250 0.000 0.000 >, k=< 0.265 0.000 0.000> 1477 1478 computational grids: 1479 density cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) 1480 wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 878 waves 219 per task) 1481 1482 technical parameters: 1483 time step= 5.80 ficticious mass= 400000.0 1484 tolerance=.100E-08 (energy) 0.100E-08 (density) 1485 maximum iterations = 1000 ( 10 inner 100 outer ) 1486 1487 1488 1489= energy calculation = 1490 1491 1492 ======== bundled Grassmann lmbfgs iteration ======== 1493 >>> ITERATION STARTED AT Tue Oct 26 15:10:24 2010 <<< 1494 iter. Energy DeltaE DeltaRho 1495 ------------------------------------------------------ 1496 10 -0.4737384993E+02 -0.48773E-02 0.51020E-01 1497 - 10 steepest descent iterations performed 1498 20 -0.4737922836E+02 -0.98759E-05 0.43689E-04 1499 30 -0.4737924287E+02 -0.51489E-07 0.49137E-06 1500 40 -0.4737924291E+02 -0.63732E-09 0.53980E-09 1501 *** tolerance ok. iteration terminated. 1502 >>> ITERATION ENDED AT Tue Oct 26 15:10:24 2010 <<< 1503 1504 1505 ============= summary of results ================= 1506 1507 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 1508 1509 total energy : -0.4737924291E+02 ( -0.59224E+01/ion) 1510 total orbital energy: 0.5288923650E+00 ( 0.33056E-01/electron) 1511 hartree energy : 0.8975570048E+01 ( 0.56097E+00/electron) 1512 exc-corr energy : -0.1303597405E+02 ( -0.81475E+00/electron) 1513 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 1514 1515 K.S. kinetic energy : 0.2638701916E+02 ( 0.16492E+01/electron) 1516 K.S. V_l energy : -0.2800395284E+02 ( -0.17502E+01/electron) 1517 K.S. V_nl energy : 0.1244908387E+01 ( 0.77807E-01/electron) 1518 K.S. V_Hart energy : 0.1795114010E+02 ( 0.11219E+01/electron) 1519 K.S. V_xc energy : -0.1705022244E+02 ( -0.10656E+01/electron) 1520 K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) 1521 Virial Coefficient : -0.9799563429E+00 1522 1523 Brillouin zone point: 1 1524 weight= 1.000000 1525 k =< 0.250 0.000 0.000> . <b1,b2,b3> 1526 =< 0.265 0.000 0.000> 1527 1528 orbital energies: 1529 0.2500811E+00 ( 6.805eV) occ=1.000 1530 0.2468942E+00 ( 6.718eV) occ=1.000 1531 0.1955833E+00 ( 5.322eV) occ=1.000 1532 0.1583612E+00 ( 4.309eV) occ=1.000 1533 0.1537242E+00 ( 4.183eV) occ=1.000 1534 0.1395031E+00 ( 3.796eV) occ=1.000 1535 0.1239759E+00 ( 3.374eV) occ=1.000 1536 0.1223710E+00 ( 3.330eV) occ=1.000 1537 0.6848277E-01 ( 1.864eV) occ=1.000 1538 0.5284451E-01 ( 1.438eV) occ=1.000 1539 0.2723204E-01 ( 0.741eV) occ=1.000 1540 0.4393279E-02 ( 0.120eV) occ=1.000 1541 -0.2937387E+00 ( -7.993eV) occ=1.000 1542 -0.3045660E+00 ( -8.288eV) occ=1.000 1543 -0.3072704E+00 ( -8.361eV) occ=1.000 1544 -0.3734252E+00 ( -10.161eV) occ=1.000 1545 1546 Total BAND energy : -0.4737924291E+02 1547 1548 1549=== Spin Contamination === 1550 1551 <Sexact^2> = 0.00000000000000 1552 <S^2> = 0.00000000000000 1553 1554 1555 output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs 1556 1557 1558== Timing == 1559 1560cputime in seconds 1561 prologue : 0.720494E+00 1562 main loop : 0.544532E+00 1563 epilogue : 0.798512E-02 1564 total : 0.127301E+01 1565 cputime/step: 0.605036E-02 ( 90 evalulations, 36 linesearches) 1566 1567 1568Time spent doing total step 1569 FFTs : 0.183825E-01 0.204250E-03 1570 dot products : 0.182932E+00 0.203258E-02 1571 geodesic : 0.145897E+00 0.162107E-02 1572 ffm_dgemm : 0.000000E+00 0.000000E+00 1573 fmf_dgemm : 0.000000E+00 0.000000E+00 1574 m_diagonalize : 0.000000E+00 0.000000E+00 1575 - m_tredq : 0.000000E+00 0.000000E+00 1576 - m_getdiags : 0.000000E+00 0.000000E+00 1577 - m_tqliq : 0.000000E+00 0.000000E+00 1578 - m_eigsrt : 0.000000E+00 0.000000E+00 1579 exchange correlation : 0.307641E-01 0.341823E-03 1580 local pseudopotentials : 0.231028E-03 0.256697E-05 1581 non-local pseudopotentials : 0.815637E-01 0.906263E-03 1582 hartree potentials : 0.281502E-02 0.312780E-04 1583 ion-ion interaction : 0.455058E-01 0.505620E-03 1584 structure factors : 0.190995E-02 0.212217E-04 1585 phase factors : 0.000000E+00 0.000000E+00 1586 masking and packing : 0.241186E-01 0.267985E-03 1587 queue fft : 0.151687E+00 0.168541E-02 1588 queue fft (serial) : 0.729004E-01 0.810004E-03 1589 queue fft (message passing): 0.699642E-01 0.777380E-03 1590 HFX potential : 0.000000E+00 0.000000E+00 1591 qmmm LJ : 0.000000E+00 0.000000E+00 1592 qmmm residual Q : 0.000000E+00 0.000000E+00 1593 1594 >>> JOB COMPLETED AT Tue Oct 26 15:10:24 2010 <<< 1595 1596 Task times cpu: 1.3s wall: 1.3s 1597 Summary of allocated global arrays 1598----------------------------------- 1599 No active global arrays 1600 1601 1602 1603 GA Statistics for process 0 1604 ------------------------------ 1605 1606 create destroy get put acc scatter gather read&inc 1607calls: 0 0 0 0 0 0 0 0 1608number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1609bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1610bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1611Max memory consumed for GA by this process: 0 bytes 1612MA_summarize_allocated_blocks: starting scan ... 1613MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1614MA usage statistics: 1615 1616 allocation statistics: 1617 heap stack 1618 ---- ----- 1619 current number of blocks 0 0 1620 maximum number of blocks 260 9 1621 current total bytes 0 0 1622 maximum total bytes 3156136 800096 1623 maximum total K-bytes 3157 801 1624 maximum total M-bytes 4 1 1625 1626 1627 NWChem Input Module 1628 ------------------- 1629 1630 1631 1632 1633 1634 CITATION 1635 -------- 1636 Please cite the following reference when publishing 1637 results obtained with NWChem: 1638 1639 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1640 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1641 E. Apra, T.L. Windus, W.A. de Jong 1642 "NWChem: a comprehensive and scalable open-source 1643 solution for large scale molecular simulations" 1644 Comput. Phys. Commun. 181, 1477 (2010) 1645 doi:10.1016/j.cpc.2010.04.018 1646 1647 AUTHORS & CONTRIBUTORS 1648 ---------------------- 1649 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 1650 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 1651 J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, 1652 R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, 1653 V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1654 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1655 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 1656 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 1657 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 1658 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 1659 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 1660 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 1661 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 1662 1663 Total times cpu: 9.8s wall: 9.9s 1664