1 argument 1 = ../band.nw 2 3 4 5 6 Northwest Computational Chemistry Package (NWChem) 4.5 7 ------------------------------------------------------ 8 9 10 Environmental Molecular Sciences Laboratory 11 Pacific Northwest National Laboratory 12 Richland, WA 99352 13 14 15 16 17 18 COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 19 1999, 2000, 2001, 2002, 2003 20 Pacific Northwest National Laboratory, 21 Battelle Memorial Institute. 22 23 >>> All Rights Reserved <<< 24 25 26 DISCLAIMER 27 ---------- 28 29 This material was prepared as an account of work sponsored 30 by an agency of the United States Government. Neither the 31 United States Government nor the United States Department 32 of Energy, nor Battelle, nor any of their employees, MAKES 33 ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL 34 LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, 35 OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, 36 SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE 37 WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. 38 39 40 LIMITED USE 41 ----------- 42 43 This software (including any documentation) is being made 44 available to you for your internal use only, solely for use 45 in performance of work directly for the U.S. Federal 46 Government or work under contracts with the U.S. Department 47 of Energy or other U.S. Federal Government agencies. This 48 software is a version which has not yet been evaluated and 49 cleared for commercialization. Adherence to this notice 50 may be necessary for the author, Battelle Memorial 51 Institute, to successfully assert copyright in and 52 commercialize this software. This software is not intended 53 for duplication or distribution to third parties without 54 the permission of the Manager of Software Products at 55 Pacific Northwest National Laboratory, Richland, 56 Washington, 99352. 57 58 59 ACKNOWLEDGMENT 60 -------------- 61 62 This software and its documentation were produced with 63 Government support under Contract Number DE-AC06-76RLO-1830 64 awarded by the United States Department of Energy. The 65 Government retains a paid-up non-exclusive, irrevocable 66 worldwide license to reproduce, prepare derivative works, 67 perform publicly and display publicly by or for the 68 Government, including the right to distribute to other 69 Government contractors. 70 71 72 Job information 73 --------------- 74 75 hostname = wd37120.pnl.gov 76 program = nwchem 77 date = Thu Apr 22 08:08:37 2004 78 79 compiled = Thu Apr 22 07:55:21 PDT 2004 80 source = /home/bylaska/nwchem 81 nwchem branch = Development 82 input = ../band.nw 83 prefix = band. 84 data base = ./band.db 85 status = startup 86 nproc = 1 87 time left = -1s 88 89 90 91 Memory information 92 ------------------ 93 94 heap = 8847354 doubles = 67.5 Mbytes 95 stack = 2949107 doubles = 22.5 Mbytes 96 global = 11796484 doubles = 90.0 Mbytes (within heap+stack) 97 total = 11796461 doubles = 90.0 Mbytes 98 verify = yes 99 hardfail = no 100 101 102 Directory information 103 --------------------- 104 105 0 permanent = . 106 0 scratch = . 107 108 109 110 111 NWChem Input Module 112 ------------------- 113 114 115 GaN 8 atom cubic cell 116 --------------------- 117 118 119 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 120 ============================================================================== 121 internuclear distances 122 ------------------------------------------------------------------------------ 123 center one | center two | atomic units | a.u. 124 ------------------------------------------------------------------------------ 125 5 N | 1 Ga | 3.63918 | 3.63918 126 6 N | 1 Ga | 3.61866 | 3.61866 127 6 N | 2 Ga | 3.63918 | 3.63918 128 6 N | 4 Ga | 3.61837 | 3.61837 129 7 N | 1 Ga | 3.61837 | 3.61837 130 7 N | 3 Ga | 3.63918 | 3.63918 131 8 N | 4 Ga | 3.63918 | 3.63918 132 ------------------------------------------------------------------------------ 133 number of included internuclear distances: 7 134 ============================================================================== 135 136 137 138 ============================================================================== 139 internuclear angles 140 ------------------------------------------------------------------------------ 141 center 1 | center 2 | center 3 | degrees 142 ------------------------------------------------------------------------------ 143 5 N | 1 Ga | 6 N | 109.15 144 5 N | 1 Ga | 7 N | 109.16 145 6 N | 1 Ga | 7 N | 109.79 146 6 N | 4 Ga | 8 N | 109.16 147 1 Ga | 6 N | 2 Ga | 109.15 148 1 Ga | 6 N | 4 Ga | 109.79 149 2 Ga | 6 N | 4 Ga | 109.16 150 1 Ga | 7 N | 3 Ga | 109.16 151 ------------------------------------------------------------------------------ 152 number of included internuclear angles: 8 153 ============================================================================== 154 155 156 157 158 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 159 **************************************************** 160 * * 161 * NWPW PSPW Calculation * 162 * * 163 * [ (Grassman/Stiefel manifold implementation) ] * 164 * * 165 * [ NorthWest Chemistry implementation ] * 166 * * 167 * version #5.10 06/12/02 * 168 * * 169 * This code was developed by Eric J. Bylaska, * 170 * and was based upon algorithms and code * 171 * developed by the group of Prof. John H. Weare * 172 * * 173 **************************************************** 174 >>> JOB STARTED AT Thu Apr 22 08:08:37 2004 <<< 175 ================ input data ======================== 176 177 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 178 179 Generated formatted_filename: ./Ga.vpp 180 181 182 Generated formatted_filename: ./N.vpp 183 184 185 Generated formatted atomic orbitals, filename: ./Ga.aorb 186 187 188 Generated formatted atomic orbitals, filename: ./N.aorb 189 190 lcao guess, initial psi:band.movecs 191 - spin, nalpha, nbeta: 1 16 0 192 193 input psi filename:./band.movecs 194 195 number of processors used: 1 196 parallel mapping : slab 197 198 options: 199 boundary conditions = periodic (version3) 200 electron spin = restricted 201 exchange-correlation = Vosko et al parameterization 202 203 elements involved in the cluster: 204 1: Ga core charge: 3.0 lmax= 2 205 comment : Hamann pseudopotential 206 pseudpotential type : 0 207 highest angular component : 2 208 local potential used : 2 209 number of non-local projections: 4 210 cutoff = 1.128 1.506 2.118 211 212 2: N core charge: 5.0 lmax= 2 213 comment : Hamann pseudopotential 214 pseudpotential type : 0 215 highest angular component : 2 216 local potential used : 2 217 number of non-local projections: 4 218 cutoff = 0.700 0.700 0.700 219 220 221 total charge: 0 222 223 atomic composition: 224 Ga: 4 N : 4 225 226 number of active electrons: spin up= 16 down= 16 (fourier space) 227 number of active orbitals : spin up= 16 down= 16 (fourier space) 228 229 supercell: 230 cell_name: cell_default 231 lattice: a1=< 5.920 0.000 0.000 > 232 a2=< 0.000 10.255 0.000 > 233 a3=< 0.000 0.000 9.653 > 234 reciprocal: b1=< 1.061 0.000 0.000 > 235 b2=< 0.000 0.613 0.000 > 236 b3=< 0.000 0.000 0.651 > 237 lattice: a= 5.920 b= 10.255 c= 9.653 238 alpha= 90.000 beta= 90.000 gamma= 90.000 239 omega= 586.0 240 241 density cutoff= 10.000 fft= 16x 16x 16( 446 waves 446 per task) 242 wavefnc cutoff= 10.000 fft= 16x 16x 16( 446 waves 446 per task) 243 ewald summation: cut radius= 1.88 and 8 244 madelung= 1.58898112 245 246 technical parameters: 247 time step= 5.80 ficticious mass= 400000.0 248 tolerance=.100E-06 (energy) 0.100E-06 (density) 249 250 251 252 253 254== Energy Calculation == 255 256 257 ============ Grassmann lmbfgs iteration ============ 258 >>> ITERATION STARTED AT Thu Apr 22 08:09:02 2004 <<< 259 iter. Energy DeltaE DeltaRho 260 ------------------------------------------------------ 261 - 15 steepest descent iterations performed 262 10 -0.4663124520E+02 -0.11225E-01 0.28935E+00 263 - 10 steepest descent iterations performed 264 20 -0.4668851906E+02 -0.44440E-02 0.12485E-01 265 30 -0.4670517780E+02 -0.60645E-03 0.42878E-02 266 40 -0.4670708074E+02 -0.32023E-04 0.34286E-03 267 50 -0.4670729333E+02 -0.80623E-05 0.69015E-04 268 60 -0.4670731938E+02 -0.49774E-06 0.38184E-05 269 70 -0.4670732146E+02 -0.11755E-06 0.53518E-06 270 80 -0.4670732156E+02 -0.99567E-07 0.49890E-08 271 *** tolerance ok. iteration terminated 272 >>> ITERATION ENDED AT Thu Apr 22 08:09:24 2004 <<< 273 274 275== Summary Of Results == 276 277 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 278 279 total energy : -0.4670732156E+02 ( -0.58384E+01/ion) 280 total orbital energy: 0.2046658893E+01 ( 0.12792E+00/electron) 281 hartree energy : 0.9902982268E+01 ( 0.61894E+00/electron) 282 exc-corr energy : -0.1329221542E+02 ( -0.83076E+00/electron) 283 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 284 285 K.S. kinetic energy : 0.2846758447E+02 ( 0.17792E+01/electron) 286 K.S. V_l energy : -0.2934388532E+02 ( -0.18340E+01/electron) 287 K.S. V_nl energy : 0.5050260558E+00 ( 0.31564E-01/electron) 288 K.S. V_Hart energy : 0.1980596454E+02 ( 0.12379E+01/electron) 289 K.S. V_xc energy : -0.1738803085E+02 ( -0.10868E+01/electron) 290 Virial Coefficient : -0.9281056356E+00 291 292 orbital energies: 293 0.2993366E+00 ( 8.145eV) 294 0.2990288E+00 ( 8.137eV) 295 0.2971383E+00 ( 8.086eV) 296 0.2628008E+00 ( 7.151eV) 297 0.2535419E+00 ( 6.899eV) 298 0.2527836E+00 ( 6.879eV) 299 0.1947526E+00 ( 5.300eV) 300 0.1809234E+00 ( 4.923eV) 301 0.1079706E+00 ( 2.938eV) 302 0.6384613E-01 ( 1.737eV) 303 0.1281947E-01 ( 0.349eV) 304 -0.8699337E-02 ( -0.237eV) 305 -0.2553903E+00 ( -6.950eV) 306 -0.2824942E+00 ( -7.687eV) 307 -0.2865680E+00 ( -7.798eV) 308 -0.3684611E+00 ( -10.026eV) 309 310 Total PSPW energy : -0.4670732156E+02 311 312 313=== Spin Contamination === 314 315 <Sexact^2> = 0.00000000000000D+000 316 <S^2> = 0.00000000000000D+000 317 318 319 320== Center of Charge == 321 322spin up ( 0.0000, -0.3785, 0.6527 ) 323spin down ( 0.0000, -0.3785, 0.6527 ) 324 total ( 0.0000, -0.3785, 0.6527 ) 325ionic ( 1.4800, 0.8546, 1.6712 ) 326crystal ( 0.0000, 0.0000, 0.1008 ) 327 328 329== Crystal Dipole == 330 331mu = ( 0.0000, 12.1117, -17.6601 ) au 332|mu| = 21.4143 au, 54.4266 Debye 333 334 335== Molecular Dipole wrt Center of Mass == 336 337mu = ( 47.3600, 39.4584, 32.5914 ) au 338|mu| = 69.7290 au, 177.2233 Debye 339 340 output psi filename:./band.movecs 341 342 ----------------- 343 cputime in seconds 344 prologue : 24.6347890000325 345 main loop : 22.1112189999549 346 epilogue : 1.35579999769107D-002 347 total : 46.7595659999643 348 cputime/step: 0.119520102702459 ( 185 evalulations, 349 71 line searches) 350 351 ------------------------------- 352 Time spent doing: 353 FFTs : 9.56893300230149 5.17239621746027D-002 354 dot products : 1.49740099324845 8.09405942296458D-003 355 geodesic : 1.93565899925306 1.04630216175841D-002 356 exchange correlation : 0.803921999293380 4.34552432050475D-003 357 local pseudopotentials : 1.86700001358986D-003 1.00918919653506D-005 358 non-local pseudopotentials : 1.88114000007045 1.01683243247051D-002 359 hartree potentials : 8.28699999256060D-002 4.47945945543816D-004 360 structure factors : 3.29542299499735 1.78130972702560D-002 361 masking and packing : 3.94853200623766 2.13434162499333D-002 362 363 >>> JOB COMPLETED AT Thu Apr 22 08:09:24 2004 <<< 364 365 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 366 367 Task times cpu: 21.6s wall: 46.8s 368 369 370 NWChem Input Module 371 ------------------- 372 373 374 ********************************************************** 375 * * 376 * NWPW BAND Calculation * 377 * * 378 * [(bundled Grassman/Stiefel manifold implementation)] * 379 * * 380 * [ NorthWest Chemistry implementation ] * 381 * * 382 * version #1.10 01/31/03 * 383 * * 384 * A pseudopotential plane-wave band structure program * 385 * with Brillouin zone sampling for optimizing crystals, * 386 * slabs, and polymers. Developed by Eric J. Bylaska * 387 * and Edoardo Apra. * 388 * * 389 ********************************************************** 390 >>> JOB STARTED AT Thu Apr 22 08:09:24 2004 <<< 391 ================ input data ======================== 392 393 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 394 395 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 396 397 Generated formatted_filename: ./Ga.cpp 398 399 400 Generated formatted_filename: ./N.cpp 401 402 403 + converting wavefunctions from pspw format to band format 404 filename converted : band.movecs 405 pspw filename moved to: band.movecs.pspw 406converting ... psi: 1 nb: 1 407converting ... psi: 2 nb: 1 408converting ... psi: 3 nb: 1 409converting ... psi: 4 nb: 1 410converting ... psi: 5 nb: 1 411converting ... psi: 6 nb: 1 412converting ... psi: 7 nb: 1 413converting ... psi: 8 nb: 1 414converting ... psi: 9 nb: 1 415converting ... psi: 10 nb: 1 416converting ... psi: 11 nb: 1 417converting ... psi: 12 nb: 1 418converting ... psi: 13 nb: 1 419converting ... psi: 14 nb: 1 420converting ... psi: 15 nb: 1 421converting ... psi: 16 nb: 1 422 423 number of processors used: 1 424 425 options: 426 boundary conditions = periodic (version3) 427 electron spin = restricted 428 exchange-correlation = Vosko et al parameterization 429 430 elements involved in the cluster: 431 1: Ga core charge: 3.0 lmax=2 432 highest angular component : 2 433 local potential used : 2 434 number of non-local projections: 4 435 cutoff = 1.128 1.506 2.118 436 2: N core charge: 5.0 lmax=2 437 highest angular component : 2 438 local potential used : 2 439 number of non-local projections: 4 440 cutoff = 0.700 0.700 0.700 441 442 total charge: 0 443 444 initial position of ions: 445 1 Ga ( 2.96000 5.12750 4.82650 ) - atomic mass= 68.926 446 2 Ga ( 2.96000 1.70917 0.00000 ) - atomic mass= 68.926 447 3 Ga ( 0.00000 -3.41833 0.00000 ) - atomic mass= 68.926 448 4 Ga ( 0.00000 0.00000 4.82650 ) - atomic mass= 68.926 449 5 N ( 2.96000 5.12750 -1.18732 ) - atomic mass= 14.003 450 6 N ( 2.96000 1.70917 3.63918 ) - atomic mass= 14.003 451 7 N ( 0.00000 -3.41833 3.63918 ) - atomic mass= 14.003 452 8 N ( 0.00000 0.00000 -1.18732 ) - atomic mass= 14.003 453 G.C. ( 1.48000 0.85458 1.81959 ) 454 C.O.M. ( 1.48000 0.85458 2.21276 ) 455 456 number of electrons: spin up= 16 spin down= 16 (fourier space) 457 458 supercell: 459 lattice: a1=< 5.920 0.000 0.000 > 460 a2=< 0.000 10.255 0.000 > 461 a3=< 0.000 0.000 9.653 > 462 reciprocal: b1=< 1.061 0.000 0.000 > 463 b2=< 0.000 0.613 0.000 > 464 b3=< 0.000 0.000 0.651 > 465 466 lattice: a= 5.920 b= 10.255 c= 9.653 467 alpha= 90.000 beta= 90.000 gamma= 90.000 468 volume : 586.0 469 ewald summation: cut radius= 1.88 and 8 470 madelung= 1.58898112 471 472 brillouin zone: 473 number of zone points: 1 474 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> 475 476 computational grids: 477 density cutoff= 10.000 fft= 16x 16x 16( 891 waves 891 per task) 478 wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 891 waves 891 per task) 479 480 technical parameters: 481 time step= 5.80 ficticious mass= 400000.0 482 tolerance=.100E-06 (energy) 0.100E-06 (density) 483 484 485 486 487 488====================== 489= energy calculation = 490====================== 491 492 493 ======== bundled Grassmann lmbfgs iteration ======== 494 >>> ITERATION STARTED AT Thu Apr 22 08:09:29 2004 <<< 495 iter. Energy DeltaE DeltaRho 496 ------------------------------------------------------ 497 - 5 steepest descent iterations performed 498 10 -0.4670732161E+02 -0.36101E-07 0.12694E-09 499 *** tolerance ok. iteration terminated. 500 >>> ITERATION ENDED AT Thu Apr 22 08:09:31 2004 <<< 501 502 503 ============= summary of results ================= 504 505 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 506 507 total energy : -0.4670732161E+02 ( -0.58384E+01/ion) 508 total orbital energy: 0.2046674834E+01 ( 0.12792E+00/electron) 509 hartree energy : 0.9902999512E+01 ( 0.61894E+00/electron) 510 exc-corr energy : -0.1329221929E+02 ( -0.83076E+00/electron) 511 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 512 513 K.S. kinetic energy : 0.2846764863E+02 ( 0.17792E+01/electron) 514 K.S. V_l energy : -0.2934394907E+02 ( -0.18340E+01/electron) 515 K.S. V_nl energy : 0.5050122222E+00 ( 0.31563E-01/electron) 516 K.S. V_Hart energy : 0.1980599902E+02 ( 0.12379E+01/electron) 517 K.S. V_xc energy : -0.1738803597E+02 ( -0.10868E+01/electron) 518 Virial Coefficient : -0.9281052376E+00 519 520 Brillouin zone point: 1 521 weight= 1.000000 522 k =< 0.000 0.000 0.000> . <b1,b2,b3> 523 =< 0.000 0.000 0.000> 524 525 orbital energies: 526 0.2993376E+00 ( 8.145eV) 527 0.2990293E+00 ( 8.137eV) 528 0.2971389E+00 ( 8.086eV) 529 0.2628011E+00 ( 7.151eV) 530 0.2535423E+00 ( 6.899eV) 531 0.2527840E+00 ( 6.879eV) 532 0.1947533E+00 ( 5.300eV) 533 0.1809237E+00 ( 4.923eV) 534 0.1079713E+00 ( 2.938eV) 535 0.6384619E-01 ( 1.737eV) 536 0.1281950E-01 ( 0.349eV) 537 -0.8698880E-02 ( -0.237eV) 538 -0.2553895E+00 ( -6.950eV) 539 -0.2824935E+00 ( -7.687eV) 540 -0.2865673E+00 ( -7.798eV) 541 -0.3684605E+00 ( -10.026eV) 542 543 Total BAND energy : -0.4670732161E+02 544 545 ----------------- 546 cputime in seconds 547 prologue : 4.87453199992888 548 main loop : 1.83000100008212 549 epilogue : 1.40439999522641D-002 550 total : 6.71857699996326 551 cputime/step: 0.203333444453569 ( 9 evalulations, 552 1 line searches) 553 554 ------------------------------- 555 Time spent doing: 556 FFTs : 0.701795998495072 7.79773331661191D-002 557 dot products : 0.208891000947915 2.32101112164350D-002 558 geodesic : 3.24580000014976D-002 3.60644444461084D-003 559 exchange correlation : 2.12690000189468D-002 2.36322222432742D-003 560 local pseudopotentials : 3.79000091925263D-004 4.21111213250293D-005 561 non-local pseudopotentials : 0.244033999973908 2.71148888859898D-002 562 hartree potentials : 8.66000074893236D-004 9.62222305436929D-005 563 structure factors : 2.36799975391477D-003 2.63111083768308D-004 564 masking and packing : 4.04820003313944D-002 4.49800003682160D-003 565 566 >>> JOB COMPLETED AT Thu Apr 22 08:09:31 2004 <<< 567 568 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 569 570 Task times cpu: 3.1s wall: 6.7s 571 572 573 NWChem Input Module 574 ------------------- 575 576 577 ********************************************************** 578 * * 579 * NWPW BAND Calculation * 580 * * 581 * [(bundled Grassman/Stiefel manifold implementation)] * 582 * * 583 * [ NorthWest Chemistry implementation ] * 584 * * 585 * version #1.10 01/31/03 * 586 * * 587 * A pseudopotential plane-wave band structure program * 588 * with Brillouin zone sampling for optimizing crystals, * 589 * slabs, and polymers. Developed by Eric J. Bylaska * 590 * and Edoardo Apra. * 591 * * 592 ********************************************************** 593 >>> JOB STARTED AT Thu Apr 22 08:09:31 2004 <<< 594 ================ input data ======================== 595 596 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 597 598 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 599 pseudopotential is not correctly formatted-bad brillioun zone:Ga.cpp 600 601 602 Generated formatted_filename: ./Ga.cpp 603 604 pseudopotential is not correctly formatted-bad brillioun zone:N.cpp 605 606 607 Generated formatted_filename: ./N.cpp 608 609Warning - Orthogonalization performed, spin,zone: 1 1 610 - error(before)= 0.728568E-02 ( 0.159927E+02) 611 - error(after)= 0.000000E+00 ( 0.160000E+02) 612Warning - Orthogonalization performed, spin,zone: 1 2 613 - error(before)= 0.125891E-01 ( 0.159874E+02) 614 - error(after)= 0.000000E+00 ( 0.160000E+02) 615Warning - Orthogonalization performed, spin,zone: 1 3 616 - error(before)= 0.163627E-01 ( 0.159836E+02) 617 - error(after)= 0.355271E-14 ( 0.160000E+02) 618 619 number of processors used: 1 620 621 options: 622 boundary conditions = periodic (version3) 623 electron spin = restricted 624 exchange-correlation = Vosko et al parameterization 625 626 elements involved in the cluster: 627 1: Ga core charge: 3.0 lmax=2 628 highest angular component : 2 629 local potential used : 2 630 number of non-local projections: 4 631 cutoff = 1.128 1.506 2.118 632 2: N core charge: 5.0 lmax=2 633 highest angular component : 2 634 local potential used : 2 635 number of non-local projections: 4 636 cutoff = 0.700 0.700 0.700 637 638 total charge: 0 639 640 initial position of ions: 641 1 Ga ( 2.96000 5.12750 4.82650 ) - atomic mass= 68.926 642 2 Ga ( 2.96000 1.70917 0.00000 ) - atomic mass= 68.926 643 3 Ga ( 0.00000 -3.41833 0.00000 ) - atomic mass= 68.926 644 4 Ga ( 0.00000 0.00000 4.82650 ) - atomic mass= 68.926 645 5 N ( 2.96000 5.12750 -1.18732 ) - atomic mass= 14.003 646 6 N ( 2.96000 1.70917 3.63918 ) - atomic mass= 14.003 647 7 N ( 0.00000 -3.41833 3.63918 ) - atomic mass= 14.003 648 8 N ( 0.00000 0.00000 -1.18732 ) - atomic mass= 14.003 649 G.C. ( 1.48000 0.85458 1.81959 ) 650 C.O.M. ( 1.48000 0.85458 2.21276 ) 651 652 number of electrons: spin up= 16 spin down= 16 (fourier space) 653 654 supercell: 655 lattice: a1=< 5.920 0.000 0.000 > 656 a2=< 0.000 10.255 0.000 > 657 a3=< 0.000 0.000 9.653 > 658 reciprocal: b1=< 1.061 0.000 0.000 > 659 b2=< 0.000 0.613 0.000 > 660 b3=< 0.000 0.000 0.651 > 661 662 lattice: a= 5.920 b= 10.255 c= 9.653 663 alpha= 90.000 beta= 90.000 gamma= 90.000 664 volume : 586.0 665 ewald summation: cut radius= 1.88 and 8 666 madelung= 1.58898112 667 668 brillouin zone: 669 number of zone points: 3 670 weight= 0.333 ks=< 0.222 0.000 0.250 >, k=< 0.236 0.000 0.163> 671 weight= 0.333 ks=< 0.444 0.000 0.250 >, k=< 0.472 0.000 0.163> 672 weight= 0.333 ks=< 0.556 0.333 0.250 >, k=< 0.590 0.204 0.163> 673 674 computational grids: 675 density cutoff= 10.000 fft= 16x 16x 16( 891 waves 891 per task) 676 wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 888 waves 888 per task) 677 wavefnc 2 cutoff= 10.000 fft= 16x 16x 16( 883 waves 883 per task) 678 wavefnc 3 cutoff= 10.000 fft= 16x 16x 16( 890 waves 890 per task) 679 680 technical parameters: 681 time step= 5.80 ficticious mass= 400000.0 682 tolerance=.100E-06 (energy) 0.100E-06 (density) 683 684 685 686 687 688====================== 689= energy calculation = 690====================== 691 692 693 ======== bundled Grassmann lmbfgs iteration ======== 694 >>> ITERATION STARTED AT Thu Apr 22 08:09:39 2004 <<< 695 iter. Energy DeltaE DeltaRho 696 ------------------------------------------------------ 697 10 -0.4751281553E+02 -0.98435E-02 0.60391E-01 698 - 10 steepest descent iterations performed 699 20 -0.4752517978E+02 -0.30029E-04 0.12000E-03 700 30 -0.4752523381E+02 -0.18712E-06 0.31231E-06 701 40 -0.4752523388E+02 -0.73655E-07 0.10435E-09 702 *** tolerance ok. iteration terminated. 703 >>> ITERATION ENDED AT Thu Apr 22 08:10:19 2004 <<< 704 705 706 ============= summary of results ================= 707 708 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 709 710 total energy : -0.4752523388E+02 ( -0.59407E+01/ion) 711 total orbital energy: 0.3222622857E+00 ( 0.20141E-01/electron) 712 hartree energy : 0.8910396025E+01 ( 0.55690E+00/electron) 713 exc-corr energy : -0.1302181319E+02 ( -0.81386E+00/electron) 714 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 715 716 K.S. kinetic energy : 0.2620928106E+02 ( 0.16381E+01/electron) 717 K.S. V_l energy : -0.2787372506E+02 ( -0.17421E+01/electron) 718 K.S. V_nl energy : 0.1197440891E+01 ( 0.74840E-01/electron) 719 K.S. V_Hart energy : 0.1782079205E+02 ( 0.11138E+01/electron) 720 K.S. V_xc energy : -0.1703152666E+02 ( -0.10645E+01/electron) 721 Virial Coefficient : -0.9877042684E+00 722 723 Brillouin zone point: 1 724 weight= 0.333333 725 k =< 0.222 0.000 0.250> . <b1,b2,b3> 726 =< 0.236 0.000 0.163> 727 728 orbital energies: 729 0.2386215E+00 ( 6.493eV) 730 0.2359357E+00 ( 6.420eV) 731 0.1985573E+00 ( 5.403eV) 732 0.1883724E+00 ( 5.126eV) 733 0.1543059E+00 ( 4.199eV) 734 0.1479496E+00 ( 4.026eV) 735 0.1425470E+00 ( 3.879eV) 736 0.1320913E+00 ( 3.594eV) 737 0.7971090E-01 ( 2.169eV) 738 0.2877849E-01 ( 0.783eV) 739 0.2336075E-01 ( 0.636eV) 740 0.9028731E-02 ( 0.246eV) 741 -0.2983543E+00 ( -8.119eV) 742 -0.3096045E+00 ( -8.425eV) 743 -0.3236048E+00 ( -8.806eV) 744 -0.3723679E+00 ( -10.133eV) 745 746 Brillouin zone point: 2 747 weight= 0.333333 748 k =< 0.444 0.000 0.250> . <b1,b2,b3> 749 =< 0.472 0.000 0.163> 750 751 orbital energies: 752 0.2160195E+00 ( 5.878eV) 753 0.1964958E+00 ( 5.347eV) 754 0.1733833E+00 ( 4.718eV) 755 0.1500429E+00 ( 4.083eV) 756 0.1386730E+00 ( 3.774eV) 757 0.1242918E+00 ( 3.382eV) 758 0.1223935E+00 ( 3.331eV) 759 0.8035858E-01 ( 2.187eV) 760 0.4493306E-01 ( 1.223eV) 761 0.2676604E-01 ( 0.728eV) 762 0.2024477E-01 ( 0.551eV) 763 0.1859466E-01 ( 0.506eV) 764 -0.2972932E+00 ( -8.090eV) 765 -0.3008516E+00 ( -8.187eV) 766 -0.3129163E+00 ( -8.515eV) 767 -0.3317773E+00 ( -9.028eV) 768 769 Brillouin zone point: 3 770 weight= 0.333333 771 k =< 0.556 0.333 0.250> . <b1,b2,b3> 772 =< 0.590 0.204 0.163> 773 774 orbital energies: 775 0.2103516E+00 ( 5.724eV) 776 0.2003396E+00 ( 5.452eV) 777 0.1974952E+00 ( 5.374eV) 778 0.1840679E+00 ( 5.009eV) 779 0.1600444E+00 ( 4.355eV) 780 0.1526281E+00 ( 4.153eV) 781 0.1169451E+00 ( 3.182eV) 782 0.1168512E+00 ( 3.180eV) 783 0.2996369E-01 ( 0.815eV) 784 0.2243935E-01 ( 0.611eV) 785 -0.2979126E-02 ( -0.081eV) 786 -0.7208813E-02 ( -0.196eV) 787 -0.2989182E+00 ( -8.134eV) 788 -0.3005905E+00 ( -8.180eV) 789 -0.3162629E+00 ( -8.606eV) 790 -0.3264596E+00 ( -8.883eV) 791 792 Total BAND energy : -0.4752523388E+02 793 794 ----------------- 795 cputime in seconds 796 prologue : 7.70299099991098 797 main loop : 40.5070140000898 798 epilogue : 2.83719999715686D-002 799 total : 48.2383769999724 800 cputime/step: 0.506337675001123 ( 80 evalulations, 801 31 line searches) 802 803 ------------------------------- 804 Time spent doing: 805 FFTs : 15.1451449956512 0.189314312445640 806 dot products : 5.52090103097726 6.90112628872157D-002 807 geodesic : 8.37703199929092 0.104712899991136 808 exchange correlation : 0.396281000808813 4.95351251011016D-003 809 local pseudopotentials : 3.85999912396073D-004 4.82499890495092D-006 810 non-local pseudopotentials : 7.36629399983212 9.20786749979015D-002 811 hartree potentials : 1.36249996721745D-002 1.70312495902181D-004 812 structure factors : 4.77910037152469D-002 5.97387546440586D-004 813 masking and packing : 2.16099700599443 2.70124625749304D-002 814 815 >>> JOB COMPLETED AT Thu Apr 22 08:10:19 2004 <<< 816 817 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 818 819 Task times cpu: 22.4s wall: 48.2s 820 821 822 NWChem Input Module 823 ------------------- 824 825 826 ********************************************************** 827 * * 828 * NWPW BAND Calculation * 829 * * 830 * [(bundled Grassman/Stiefel manifold implementation)] * 831 * * 832 * [ NorthWest Chemistry implementation ] * 833 * * 834 * version #1.10 01/31/03 * 835 * * 836 * A pseudopotential plane-wave band structure program * 837 * with Brillouin zone sampling for optimizing crystals, * 838 * slabs, and polymers. Developed by Eric J. Bylaska * 839 * and Edoardo Apra. * 840 * * 841 ********************************************************** 842 >>> JOB STARTED AT Thu Apr 22 08:10:19 2004 <<< 843 ================ input data ======================== 844 845 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 846 847 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 848 pseudopotential is not correctly formatted-bad brillioun zone:Ga.cpp 849 850 851 Generated formatted_filename: ./Ga.cpp 852 853 pseudopotential is not correctly formatted-bad brillioun zone:N.cpp 854 855 856 Generated formatted_filename: ./N.cpp 857 858Warning - Orthogonalization performed, spin,zone: 1 1 859 - error(before)= 0.812913E-02 ( 0.159919E+02) 860 - error(after)= 0.177636E-14 ( 0.160000E+02) 861 862 number of processors used: 1 863 864 options: 865 boundary conditions = periodic (version3) 866 electron spin = restricted 867 exchange-correlation = Vosko et al parameterization 868 869 elements involved in the cluster: 870 1: Ga core charge: 3.0 lmax=2 871 highest angular component : 2 872 local potential used : 2 873 number of non-local projections: 4 874 cutoff = 1.128 1.506 2.118 875 2: N core charge: 5.0 lmax=2 876 highest angular component : 2 877 local potential used : 2 878 number of non-local projections: 4 879 cutoff = 0.700 0.700 0.700 880 881 total charge: 0 882 883 initial position of ions: 884 1 Ga ( 2.96000 5.12750 4.82650 ) - atomic mass= 68.926 885 2 Ga ( 2.96000 1.70917 0.00000 ) - atomic mass= 68.926 886 3 Ga ( 0.00000 -3.41833 0.00000 ) - atomic mass= 68.926 887 4 Ga ( 0.00000 0.00000 4.82650 ) - atomic mass= 68.926 888 5 N ( 2.96000 5.12750 -1.18732 ) - atomic mass= 14.003 889 6 N ( 2.96000 1.70917 3.63918 ) - atomic mass= 14.003 890 7 N ( 0.00000 -3.41833 3.63918 ) - atomic mass= 14.003 891 8 N ( 0.00000 0.00000 -1.18732 ) - atomic mass= 14.003 892 G.C. ( 1.48000 0.85458 1.81959 ) 893 C.O.M. ( 1.48000 0.85458 2.21276 ) 894 895 number of electrons: spin up= 16 spin down= 16 (fourier space) 896 897 supercell: 898 lattice: a1=< 5.920 0.000 0.000 > 899 a2=< 0.000 10.255 0.000 > 900 a3=< 0.000 0.000 9.653 > 901 reciprocal: b1=< 1.061 0.000 0.000 > 902 b2=< 0.000 0.613 0.000 > 903 b3=< 0.000 0.000 0.651 > 904 905 lattice: a= 5.920 b= 10.255 c= 9.653 906 alpha= 90.000 beta= 90.000 gamma= 90.000 907 volume : 586.0 908 ewald summation: cut radius= 1.88 and 8 909 madelung= 1.58898112 910 911 brillouin zone: 912 number of zone points: 1 913 weight= 1.000 ks=< 0.500 0.500 0.500 >, k=< 0.531 0.306 0.325> 914 915 computational grids: 916 density cutoff= 10.000 fft= 16x 16x 16( 891 waves 891 per task) 917 wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 896 waves 896 per task) 918 919 technical parameters: 920 time step= 5.80 ficticious mass= 400000.0 921 tolerance=.100E-06 (energy) 0.100E-06 (density) 922 923 924 925 926 927====================== 928= energy calculation = 929====================== 930 931 932 ======== bundled Grassmann lmbfgs iteration ======== 933 >>> ITERATION STARTED AT Thu Apr 22 08:10:24 2004 <<< 934 iter. Energy DeltaE DeltaRho 935 ------------------------------------------------------ 936 10 -0.4740232672E+02 -0.13672E-01 0.74217E-02 937 - 10 steepest descent iterations performed 938 20 -0.4742714725E+02 -0.10418E-03 0.13498E-03 939 30 -0.4742727949E+02 -0.10946E-06 0.68949E-06 940 40 -0.4742727953E+02 -0.40957E-07 0.51272E-10 941 *** tolerance ok. iteration terminated. 942 >>> ITERATION ENDED AT Thu Apr 22 08:10:39 2004 <<< 943 944 945 ============= summary of results ================= 946 947 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 948 949 total energy : -0.4742727953E+02 ( -0.59284E+01/ion) 950 total orbital energy: 0.7586841935E+00 ( 0.47418E-01/electron) 951 hartree energy : 0.9281870232E+01 ( 0.58012E+00/electron) 952 exc-corr energy : -0.1312573058E+02 ( -0.82036E+00/electron) 953 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 954 955 K.S. kinetic energy : 0.2676818461E+02 ( 0.16730E+01/electron) 956 K.S. V_l energy : -0.2841538101E+02 ( -0.17760E+01/electron) 957 K.S. V_nl energy : 0.1010590835E+01 ( 0.63162E-01/electron) 958 K.S. V_Hart energy : 0.1856374046E+02 ( 0.11602E+01/electron) 959 K.S. V_xc energy : -0.1716845070E+02 ( -0.10730E+01/electron) 960 Virial Coefficient : -0.9716572414E+00 961 962 Brillouin zone point: 1 963 weight= 1.000000 964 k =< 0.500 0.500 0.500> . <b1,b2,b3> 965 =< 0.531 0.306 0.325> 966 967 orbital energies: 968 0.1997731E+00 ( 5.436eV) 969 0.1997728E+00 ( 5.436eV) 970 0.1965687E+00 ( 5.349eV) 971 0.1965683E+00 ( 5.349eV) 972 0.1962118E+00 ( 5.339eV) 973 0.1962114E+00 ( 5.339eV) 974 0.1943252E+00 ( 5.288eV) 975 0.1943250E+00 ( 5.288eV) 976 -0.3455199E-02 ( -0.094eV) 977 -0.3455696E-02 ( -0.094eV) 978 -0.3849960E-02 ( -0.105eV) 979 -0.3850720E-02 ( -0.105eV) 980 -0.2942153E+00 ( -8.006eV) 981 -0.2942154E+00 ( -8.006eV) 982 -0.2956859E+00 ( -8.046eV) 983 -0.2956860E+00 ( -8.046eV) 984 985 Total BAND energy : -0.4742727953E+02 986 987 ----------------- 988 cputime in seconds 989 prologue : 5.21291999996174 990 main loop : 14.7890859999461 991 epilogue : 2.33920000027865D-002 992 total : 20.0253979999106 993 cputime/step: 0.184863574999326 ( 80 evalulations, 994 31 line searches) 995 996 ------------------------------- 997 Time spent doing: 998 FFTs : 5.37047599779908 6.71309499724884D-002 999 dot products : 2.02188001340255 2.52735001675319D-002 1000 geodesic : 3.05215999961365 3.81519999951706D-002 1001 exchange correlation : 0.233203999116085 2.91504998895107D-003 1002 local pseudopotentials : 3.75000061467290D-004 4.68750076834112D-006 1003 non-local pseudopotentials : 2.15594399999827 2.69492999999784D-002 1004 hartree potentials : 1.18640000000596D-002 1.48300000000745D-004 1005 structure factors : 2.38129985518754D-002 2.97662481898442D-004 1006 masking and packing : 0.608486999175511 7.60608748969389D-003 1007 1008 >>> JOB COMPLETED AT Thu Apr 22 08:10:39 2004 <<< 1009 1010 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1011 1012 Task times cpu: 9.1s wall: 20.0s 1013 1014 1015 NWChem Input Module 1016 ------------------- 1017 1018 1019 ********************************************************** 1020 * * 1021 * NWPW BAND Calculation * 1022 * * 1023 * [(bundled Grassman/Stiefel manifold implementation)] * 1024 * * 1025 * [ NorthWest Chemistry implementation ] * 1026 * * 1027 * version #1.10 01/31/03 * 1028 * * 1029 * A pseudopotential plane-wave band structure program * 1030 * with Brillouin zone sampling for optimizing crystals, * 1031 * slabs, and polymers. Developed by Eric J. Bylaska * 1032 * and Edoardo Apra. * 1033 * * 1034 ********************************************************** 1035 >>> JOB STARTED AT Thu Apr 22 08:10:39 2004 <<< 1036 ================ input data ======================== 1037 1038 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1039 1040 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1041 pseudopotential is not correctly formatted-bad brillioun zone:Ga.cpp 1042 1043 1044 Generated formatted_filename: ./Ga.cpp 1045 1046 pseudopotential is not correctly formatted-bad brillioun zone:N.cpp 1047 1048 1049 Generated formatted_filename: ./N.cpp 1050 1051Warning - Orthogonalization performed, spin,zone: 1 1 1052 - error(before)= 0.161135E-01 ( 0.159839E+02) 1053 - error(after)= 0.355271E-14 ( 0.160000E+02) 1054 1055 number of processors used: 1 1056 1057 options: 1058 boundary conditions = periodic (version3) 1059 electron spin = restricted 1060 exchange-correlation = Vosko et al parameterization 1061 1062 elements involved in the cluster: 1063 1: Ga core charge: 3.0 lmax=2 1064 highest angular component : 2 1065 local potential used : 2 1066 number of non-local projections: 4 1067 cutoff = 1.128 1.506 2.118 1068 2: N core charge: 5.0 lmax=2 1069 highest angular component : 2 1070 local potential used : 2 1071 number of non-local projections: 4 1072 cutoff = 0.700 0.700 0.700 1073 1074 total charge: 0 1075 1076 initial position of ions: 1077 1 Ga ( 2.96000 5.12750 4.82650 ) - atomic mass= 68.926 1078 2 Ga ( 2.96000 1.70917 0.00000 ) - atomic mass= 68.926 1079 3 Ga ( 0.00000 -3.41833 0.00000 ) - atomic mass= 68.926 1080 4 Ga ( 0.00000 0.00000 4.82650 ) - atomic mass= 68.926 1081 5 N ( 2.96000 5.12750 -1.18732 ) - atomic mass= 14.003 1082 6 N ( 2.96000 1.70917 3.63918 ) - atomic mass= 14.003 1083 7 N ( 0.00000 -3.41833 3.63918 ) - atomic mass= 14.003 1084 8 N ( 0.00000 0.00000 -1.18732 ) - atomic mass= 14.003 1085 G.C. ( 1.48000 0.85458 1.81959 ) 1086 C.O.M. ( 1.48000 0.85458 2.21276 ) 1087 1088 number of electrons: spin up= 16 spin down= 16 (fourier space) 1089 1090 supercell: 1091 lattice: a1=< 5.920 0.000 0.000 > 1092 a2=< 0.000 10.255 0.000 > 1093 a3=< 0.000 0.000 9.653 > 1094 reciprocal: b1=< 1.061 0.000 0.000 > 1095 b2=< 0.000 0.613 0.000 > 1096 b3=< 0.000 0.000 0.651 > 1097 1098 lattice: a= 5.920 b= 10.255 c= 9.653 1099 alpha= 90.000 beta= 90.000 gamma= 90.000 1100 volume : 586.0 1101 ewald summation: cut radius= 1.88 and 8 1102 madelung= 1.58898112 1103 1104 brillouin zone: 1105 number of zone points: 1 1106 weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> 1107 1108 computational grids: 1109 density cutoff= 10.000 fft= 16x 16x 16( 891 waves 891 per task) 1110 wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 891 waves 891 per task) 1111 1112 technical parameters: 1113 time step= 5.80 ficticious mass= 400000.0 1114 tolerance=.100E-08 (energy) 0.100E-08 (density) 1115 1116 1117 1118 1119 1120====================== 1121= energy calculation = 1122====================== 1123 1124 1125 ======== bundled Grassmann lmbfgs iteration ======== 1126 >>> ITERATION STARTED AT Thu Apr 22 08:10:44 2004 <<< 1127 iter. Energy DeltaE DeltaRho 1128 ------------------------------------------------------ 1129 10 -0.4664387584E+02 -0.26439E-01 0.56455E-01 1130 - 10 steepest descent iterations performed 1131 20 -0.4669932819E+02 -0.77871E-03 0.61672E-03 1132 30 -0.4670661905E+02 -0.36771E-03 0.31205E-03 1133 40 -0.4670736373E+02 -0.15033E-04 0.32892E-05 1134 50 -0.4670752310E+02 -0.21863E-04 0.36019E-07 1135 - 10 steepest descent iterations performed 1136 60 -0.4670732150E+02 -0.60666E-07 0.15945E-06 1137 70 -0.4670732182E+02 -0.11964E-07 0.49280E-08 1138 80 -0.4670732187E+02 -0.75775E-09 0.10698E-08 1139 90 -0.4670732187E+02 -0.69201E-09 0.45109E-11 1140 *** tolerance ok. iteration terminated. 1141 >>> ITERATION ENDED AT Thu Apr 22 08:11:08 2004 <<< 1142 1143 1144 ============= summary of results ================= 1145 1146 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 1147 1148 total energy : -0.4670732187E+02 ( -0.58384E+01/ion) 1149 total orbital energy: 0.2046663266E+01 ( 0.12792E+00/electron) 1150 hartree energy : 0.9902988021E+01 ( 0.61894E+00/electron) 1151 exc-corr energy : -0.1329221874E+02 ( -0.83076E+00/electron) 1152 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 1153 1154 K.S. kinetic energy : 0.2846762935E+02 ( 0.17792E+01/electron) 1155 K.S. V_l energy : -0.2934392369E+02 ( -0.18340E+01/electron) 1156 K.S. V_nl energy : 0.5050168022E+00 ( 0.31564E-01/electron) 1157 K.S. V_Hart energy : 0.1980597604E+02 ( 0.12379E+01/electron) 1158 K.S. V_xc energy : -0.1738803524E+02 ( -0.10868E+01/electron) 1159 Virial Coefficient : -0.9281055953E+00 1160 1161 Brillouin zone point: 1 1162 weight= 1.000000 1163 k =< 0.000 0.000 0.000> . <b1,b2,b3> 1164 =< 0.000 0.000 0.000> 1165 1166 orbital energies: 1167 0.2993383E+00 ( 8.145eV) 1168 0.2990286E+00 ( 8.137eV) 1169 0.2971372E+00 ( 8.086eV) 1170 0.2628005E+00 ( 7.151eV) 1171 0.2535426E+00 ( 6.899eV) 1172 0.2527829E+00 ( 6.879eV) 1173 0.1947539E+00 ( 5.300eV) 1174 0.1809234E+00 ( 4.923eV) 1175 0.1079724E+00 ( 2.938eV) 1176 0.6384015E-01 ( 1.737eV) 1177 0.1282206E-01 ( 0.349eV) 1178 -0.8697450E-02 ( -0.237eV) 1179 -0.2553914E+00 ( -6.950eV) 1180 -0.2824943E+00 ( -7.687eV) 1181 -0.2865664E+00 ( -7.798eV) 1182 -0.3684609E+00 ( -10.026eV) 1183 1184 Total BAND energy : -0.4670732187E+02 1185 1186 ----------------- 1187 cputime in seconds 1188 prologue : 4.92600700003095 1189 main loop : 24.0631199999480 1190 epilogue : 1.42360000172630D-002 1191 total : 29.0033629999962 1192 cputime/step: 0.118537536945556 ( 203 evalulations, 1193 81 line searches) 1194 1195 ------------------------------- 1196 Time spent doing: 1197 FFTs : 7.92008899652865 3.90152167316682D-002 1198 dot products : 2.71857599704526 1.33919999854446D-002 1199 geodesic : 4.86718599940650 2.39762857113621D-002 1200 exchange correlation : 0.701428000931628 3.45531034941689D-003 1201 local pseudopotentials : 3.73000046238303D-004 1.83743865142021D-006 1202 non-local pseudopotentials : 3.88671899982728 1.91463990139275D-002 1203 hartree potentials : 3.56030004331842D-002 1.75384238587114D-004 1204 structure factors : 4.51020009350032D-002 2.22177344507405D-004 1205 masking and packing : 1.16213599801995 5.72480787201945D-003 1206 1207 >>> JOB COMPLETED AT Thu Apr 22 08:11:08 2004 <<< 1208 1209 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1210 1211 Task times cpu: 19.6s wall: 29.0s 1212 1213 1214 NWChem Input Module 1215 ------------------- 1216 1217 1218 ********************************************************** 1219 * * 1220 * NWPW BAND Calculation * 1221 * * 1222 * [(bundled Grassman/Stiefel manifold implementation)] * 1223 * * 1224 * [ NorthWest Chemistry implementation ] * 1225 * * 1226 * version #1.10 01/31/03 * 1227 * * 1228 * A pseudopotential plane-wave band structure program * 1229 * with Brillouin zone sampling for optimizing crystals, * 1230 * slabs, and polymers. Developed by Eric J. Bylaska * 1231 * and Edoardo Apra. * 1232 * * 1233 ********************************************************** 1234 >>> JOB STARTED AT Thu Apr 22 08:11:08 2004 <<< 1235 ================ input data ======================== 1236 1237 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1238 1239 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1240 pseudopotential is not correctly formatted-bad brillioun zone:Ga.cpp 1241 1242 1243 Generated formatted_filename: ./Ga.cpp 1244 1245 pseudopotential is not correctly formatted-bad brillioun zone:N.cpp 1246 1247 1248 Generated formatted_filename: ./N.cpp 1249 1250Warning - Orthogonalization performed, spin,zone: 1 1 1251 - error(before)= 0.746081E-02 ( 0.159925E+02) 1252 - error(after)= 0.000000E+00 ( 0.160000E+02) 1253Warning - Orthogonalization performed, spin,zone: 1 2 1254 - error(before)= 0.146393E-01 ( 0.159854E+02) 1255 - error(after)= 0.000000E+00 ( 0.160000E+02) 1256 1257 number of processors used: 1 1258 1259 options: 1260 boundary conditions = periodic (version3) 1261 electron spin = restricted 1262 exchange-correlation = Vosko et al parameterization 1263 1264 elements involved in the cluster: 1265 1: Ga core charge: 3.0 lmax=2 1266 highest angular component : 2 1267 local potential used : 2 1268 number of non-local projections: 4 1269 cutoff = 1.128 1.506 2.118 1270 2: N core charge: 5.0 lmax=2 1271 highest angular component : 2 1272 local potential used : 2 1273 number of non-local projections: 4 1274 cutoff = 0.700 0.700 0.700 1275 1276 total charge: 0 1277 1278 initial position of ions: 1279 1 Ga ( 2.96000 5.12750 4.82650 ) - atomic mass= 68.926 1280 2 Ga ( 2.96000 1.70917 0.00000 ) - atomic mass= 68.926 1281 3 Ga ( 0.00000 -3.41833 0.00000 ) - atomic mass= 68.926 1282 4 Ga ( 0.00000 0.00000 4.82650 ) - atomic mass= 68.926 1283 5 N ( 2.96000 5.12750 -1.18732 ) - atomic mass= 14.003 1284 6 N ( 2.96000 1.70917 3.63918 ) - atomic mass= 14.003 1285 7 N ( 0.00000 -3.41833 3.63918 ) - atomic mass= 14.003 1286 8 N ( 0.00000 0.00000 -1.18732 ) - atomic mass= 14.003 1287 G.C. ( 1.48000 0.85458 1.81959 ) 1288 C.O.M. ( 1.48000 0.85458 2.21276 ) 1289 1290 number of electrons: spin up= 16 spin down= 16 (fourier space) 1291 1292 supercell: 1293 lattice: a1=< 5.920 0.000 0.000 > 1294 a2=< 0.000 10.255 0.000 > 1295 a3=< 0.000 0.000 9.653 > 1296 reciprocal: b1=< 1.061 0.000 0.000 > 1297 b2=< 0.000 0.613 0.000 > 1298 b3=< 0.000 0.000 0.651 > 1299 1300 lattice: a= 5.920 b= 10.255 c= 9.653 1301 alpha= 90.000 beta= 90.000 gamma= 90.000 1302 volume : 586.0 1303 ewald summation: cut radius= 1.88 and 8 1304 madelung= 1.58898112 1305 1306 brillouin zone: 1307 number of zone points: 2 1308 weight= 0.500 ks=< -0.250 0.000 0.000 >, k=< -0.265 0.000 0.000> 1309 weight= 0.500 ks=< 0.250 0.000 0.000 >, k=< 0.265 0.000 0.000> 1310 1311 computational grids: 1312 density cutoff= 10.000 fft= 16x 16x 16( 891 waves 891 per task) 1313 wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 878 waves 878 per task) 1314 wavefnc 2 cutoff= 10.000 fft= 16x 16x 16( 878 waves 878 per task) 1315 1316 technical parameters: 1317 time step= 5.80 ficticious mass= 400000.0 1318 tolerance=.100E-08 (energy) 0.100E-08 (density) 1319 1320 1321 1322 1323 1324====================== 1325= energy calculation = 1326====================== 1327 1328 1329 ======== bundled Grassmann lmbfgs iteration ======== 1330 >>> ITERATION STARTED AT Thu Apr 22 08:11:11 2004 <<< 1331 iter. Energy DeltaE DeltaRho 1332 ------------------------------------------------------ 1333 10 -0.4737357486E+02 -0.51078E-02 0.52700E-01 1334 - 10 steepest descent iterations performed 1335 20 -0.4737918823E+02 -0.10805E-04 0.47370E-04 1336 30 -0.4737920324E+02 -0.54035E-07 0.49667E-06 1337 40 -0.4737920328E+02 -0.64992E-09 0.55469E-09 1338 *** tolerance ok. iteration terminated. 1339 >>> ITERATION ENDED AT Thu Apr 22 08:11:27 2004 <<< 1340 1341 1342 ============= summary of results ================= 1343 1344 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 1345 1346 total energy : -0.4737920328E+02 ( -0.59224E+01/ion) 1347 total orbital energy: 0.5289329464E+00 ( 0.33058E-01/electron) 1348 hartree energy : 0.8975571071E+01 ( 0.56097E+00/electron) 1349 exc-corr energy : -0.1303597427E+02 ( -0.81475E+00/electron) 1350 ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) 1351 1352 K.S. kinetic energy : 0.2638702185E+02 ( 0.16492E+01/electron) 1353 K.S. V_l energy : -0.2800391684E+02 ( -0.17502E+01/electron) 1354 K.S. V_nl energy : 0.1244908522E+01 ( 0.77807E-01/electron) 1355 K.S. V_Hart energy : 0.1795114214E+02 ( 0.11219E+01/electron) 1356 K.S. V_xc energy : -0.1705022273E+02 ( -0.10656E+01/electron) 1357 Virial Coefficient : -0.9799548070E+00 1358 1359 Brillouin zone point: 1 1360 weight= 0.500000 1361 k =< -0.250 0.000 0.000> . <b1,b2,b3> 1362 =< -0.265 0.000 0.000> 1363 1364 orbital energies: 1365 0.2500823E+00 ( 6.805eV) 1366 0.2468955E+00 ( 6.718eV) 1367 0.1955845E+00 ( 5.322eV) 1368 0.1583625E+00 ( 4.309eV) 1369 0.1537255E+00 ( 4.183eV) 1370 0.1395043E+00 ( 3.796eV) 1371 0.1239772E+00 ( 3.374eV) 1372 0.1223723E+00 ( 3.330eV) 1373 0.6848402E-01 ( 1.864eV) 1374 0.5284577E-01 ( 1.438eV) 1375 0.2723330E-01 ( 0.741eV) 1376 0.4394530E-02 ( 0.120eV) 1377 -0.2937374E+00 ( -7.993eV) 1378 -0.3045647E+00 ( -8.288eV) 1379 -0.3072691E+00 ( -8.361eV) 1380 -0.3734240E+00 ( -10.161eV) 1381 1382 Brillouin zone point: 2 1383 weight= 0.500000 1384 k =< 0.250 0.000 0.000> . <b1,b2,b3> 1385 =< 0.265 0.000 0.000> 1386 1387 orbital energies: 1388 0.2500823E+00 ( 6.805eV) 1389 0.2468955E+00 ( 6.718eV) 1390 0.1955845E+00 ( 5.322eV) 1391 0.1583625E+00 ( 4.309eV) 1392 0.1537255E+00 ( 4.183eV) 1393 0.1395043E+00 ( 3.796eV) 1394 0.1239772E+00 ( 3.374eV) 1395 0.1223723E+00 ( 3.330eV) 1396 0.6848402E-01 ( 1.864eV) 1397 0.5284577E-01 ( 1.438eV) 1398 0.2723330E-01 ( 0.741eV) 1399 0.4394530E-02 ( 0.120eV) 1400 -0.2937374E+00 ( -7.993eV) 1401 -0.3045647E+00 ( -8.288eV) 1402 -0.3072691E+00 ( -8.361eV) 1403 -0.3734240E+00 ( -10.161eV) 1404 1405 Total BAND energy : -0.4737920328E+02 1406 1407 ----------------- 1408 cputime in seconds 1409 prologue : 2.73407699994277 1410 main loop : 15.9013569999952 1411 epilogue : 2.16240000445396D-002 1412 total : 18.6570579999825 1413 cputime/step: 0.176681744444391 ( 90 evalulations, 1414 36 line searches) 1415 1416 ------------------------------- 1417 Time spent doing: 1418 FFTs : 5.78222900524270 6.42469889471411D-002 1419 dot products : 2.22474398661870 2.47193776290967D-002 1420 geodesic : 3.33400100143626 3.70444555715140D-002 1421 exchange correlation : 0.215862999553792 2.39847777281991D-003 1422 local pseudopotentials : 3.95000097341835D-004 4.38888997046484D-006 1423 non-local pseudopotentials : 2.65024800004903 2.94472000005448D-002 1424 hartree potentials : 1.57979986397550D-002 1.75533318219499D-004 1425 structure factors : 4.51279998524115D-002 5.01422220582349D-004 1426 masking and packing : 0.854106001323089 9.49006668136765D-003 1427 1428 >>> JOB COMPLETED AT Thu Apr 22 08:11:27 2004 <<< 1429 1430 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1431 1432 Task times cpu: 17.2s wall: 18.7s 1433 1434 1435 NWChem Input Module 1436 ------------------- 1437 1438 1439 Summary of allocated global arrays 1440----------------------------------- 1441 No active global arrays 1442 1443 1444 1445 GA Statistics for process 0 1446 ------------------------------ 1447 1448 create destroy get put acc scatter gather read&inc 1449calls: 8 8 106 5 0 0 0 0 1450number of processes/call 1.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00 1451bytes total: 1.06e+05 4.10e+04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1452bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1453Max memory consumed for GA by this process: 65536 bytes 1454 1455 1456 1457 1458 ACKNOWLEDGEMENT 1459 --------------- 1460 1461 Please use the following acknowledgement where appropriate 1462 for results obtained with NWChem: 1463 1464 High Performance Computational Chemistry Group, "NWChem, A 1465 Computational Chemistry Package for Parallel Computers, 1466 Version 4.5" (2003), Pacific Northwest National Laboratory, 1467 Richland, Washington 99352-0999, USA. 1468 1469 1470 CITATION 1471 -------- 1472 1473 Please use the following citation when publishing results 1474 obtained with NWChem: 1475 1476 T. P. Straatsma, E. Apra, T. L. Windus, M. Dupuis, E. J. Bylaska, 1477 W. de Jong, S. Hirata, D. M. A. Smith, M. T. Hackler, L. Pollack, 1478 R. J. Harrison, J. Nieplocha, V. Tipparaju, M. Krishnan, A. A. Auer, 1479 E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 1480 R. Kendall, J. A. Nichols, K. Tsemekhman, M. Valiev, 1481 K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, 1482 D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, 1483 E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, 1484 R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 1485 T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, 1486 G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, 1487 "NWChem, A Computational Chemistry Package for Parallel Computers, 1488 Version 4.5" (2003), 1489 Pacific Northwest National Laboratory, 1490 Richland, Washington 99352-0999, USA. 1491 1492 1493 1494 Total times cpu: 93.1s wall: 169.6s 1495MA_summarize_allocated_blocks: starting scan ... 1496MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1497MA usage statistics: 1498 1499 allocation statistics: 1500 heap stack 1501 ---- ----- 1502 current number of blocks 0 0 1503 maximum number of blocks 110 9 1504 current total bytes 0 0 1505 maximum total bytes 9159292 1654620 1506 maximum total K-bytes 9160 1655 1507 maximum total M-bytes 10 2 1508