1 argument 1 = ../pspw_stress.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, 2004 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 May 13 09:23:14 2004 78 79 compiled = Thu May 13 09:12:18 PDT 2004 80 source = /home/bylaska/nwchem 81 nwchem branch = Development 82 input = ../pspw_stress.nw 83 prefix = SiC.stress. 84 data base = ./SiC.stress.db 85 status = startup 86 nproc = 1 87 time left = -1s 88 89 90 91 Memory information 92 ------------------ 93 94 heap = 39321594 doubles = 300.0 Mbytes 95 stack = 13107187 doubles = 100.0 Mbytes 96 global = 52428804 doubles = 400.0 Mbytes (within heap+stack) 97 total = 52428781 doubles = 400.0 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 testing unit cell optimization 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 C | 1 Si | 3.58405 | 3.58405 126 6 C | 1 Si | 3.58405 | 3.58405 127 6 C | 2 Si | 3.58405 | 3.58405 128 7 C | 1 Si | 3.58405 | 3.58405 129 7 C | 3 Si | 3.58405 | 3.58405 130 8 C | 1 Si | 3.58405 | 3.58405 131 8 C | 4 Si | 3.58405 | 3.58405 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 C | 1 Si | 6 C | 109.47 144 5 C | 1 Si | 7 C | 109.47 145 5 C | 1 Si | 8 C | 109.47 146 6 C | 1 Si | 7 C | 109.47 147 6 C | 1 Si | 8 C | 109.47 148 7 C | 1 Si | 8 C | 109.47 149 1 Si | 6 C | 2 Si | 109.47 150 1 Si | 7 C | 3 Si | 109.47 151 1 Si | 8 C | 4 Si | 109.47 152 ------------------------------------------------------------------------------ 153 number of included internuclear angles: 9 154 ============================================================================== 155 156 157 158 159 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 160 **************************************************** 161 * * 162 * NWPW PSPW Calculation * 163 * * 164 * [ (Grassman/Stiefel manifold implementation) ] * 165 * * 166 * [ NorthWest Chemistry implementation ] * 167 * * 168 * version #5.10 06/12/02 * 169 * * 170 * This code was developed by Eric J. Bylaska, * 171 * and was based upon algorithms and code * 172 * developed by the group of Prof. John H. Weare * 173 * * 174 **************************************************** 175 >>> JOB STARTED AT Thu May 13 09:23:14 2004 <<< 176 ================ input data ======================== 177 178 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 179 180 Generated formatted_filename: ./Si.vpp 181 182 183 Generated formatted_filename: ./C.vpp 184 185 186 Generated formatted atomic orbitals, filename: ./Si.aorb 187 188 189 Generated formatted atomic orbitals, filename: ./C.aorb 190 191 lcao guess, initial psi:SiC.stress.movecs 192 - spin, nalpha, nbeta: 1 16 0 193 194 input psi filename:./SiC.stress.movecs 195 196 number of processors used: 1 197 parallel mapping : slab 198 199 options: 200 boundary conditions = periodic (version3) 201 electron spin = restricted 202 exchange-correlation = Vosko et al parameterization 203 204 elements involved in the cluster: 205 1: Si core charge: 4.0 lmax= 2 206 comment : Hamann pseudopotential 207 pseudpotential type : 0 208 highest angular component : 2 209 local potential used : 2 210 number of non-local projections: 4 211 cutoff = 1.059 1.286 1.286 212 213 2: C core charge: 4.0 lmax= 2 214 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 215 pseudpotential type : 0 216 highest angular component : 2 217 local potential used : 2 218 number of non-local projections: 4 219 cutoff = 0.800 0.850 0.850 220 221 222 total charge: 0 223 224 atomic composition: 225 Si: 4 C : 4 226 227 number of active electrons: spin up= 16 down= 16 (fourier space) 228 number of active orbitals : spin up= 16 down= 16 (fourier space) 229 230 supercell: 231 cell_name: cell_default 232 lattice: a1=< 8.277 0.000 0.000 > 233 a2=< 0.000 8.277 0.000 > 234 a3=< 0.000 0.000 8.277 > 235 reciprocal: b1=< 0.759 0.000 0.000 > 236 b2=< 0.000 0.759 0.000 > 237 b3=< 0.000 0.000 0.759 > 238 lattice: a= 8.277 b= 8.277 c= 8.277 239 alpha= 90.000 beta= 90.000 gamma= 90.000 240 omega= 567.0 241 242 density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) 243 wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) 244 ewald summation: cut radius= 2.63 and 8 245 madelung= 1.76011888 246 247 technical parameters: 248 time step= 5.80 ficticious mass= 400000.0 249 tolerance=.100E-06 (energy) 0.100E-06 (density) 250 251 252 253 254 255== Energy Calculation == 256 257 258 ============ Grassmann lmbfgs iteration ============ 259 >>> ITERATION STARTED AT Thu May 13 09:23:30 2004 <<< 260 iter. Energy DeltaE DeltaRho 261 ------------------------------------------------------ 262 - 15 steepest descent iterations performed 263 10 -0.3835145835E+02 -0.85545E-03 0.12925E-01 264 20 -0.3835355722E+02 -0.80707E-05 0.33838E-04 265 30 -0.3835357046E+02 -0.15722E-07 0.14723E-06 266 40 -0.3835357046E+02 -0.55054E-08 0.24830E-10 267 *** tolerance ok. iteration terminated 268 >>> ITERATION ENDED AT Thu May 13 09:23:36 2004 <<< 269 270 271== Summary Of Results == 272 273 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 274 275 total energy : -0.3835357046E+02 ( -0.47942E+01/ion) 276 total orbital energy: 0.4621778926E+01 ( 0.28886E+00/electron) 277 hartree energy : 0.5074238467E+01 ( 0.31714E+00/electron) 278 exc-corr energy : -0.1221472378E+02 ( -0.76342E+00/electron) 279 ion-ion energy : -0.4165217770E+02 ( -0.52065E+01/ion) 280 281 K.S. kinetic energy : 0.2392885533E+02 ( 0.14956E+01/electron) 282 K.S. V_l energy : -0.1609680302E+02 ( -0.10061E+01/electron) 283 K.S. V_nl energy : 0.2607040245E+01 ( 0.16294E+00/electron) 284 K.S. V_Hart energy : 0.1014847693E+02 ( 0.63428E+00/electron) 285 K.S. V_xc energy : -0.1596579056E+02 ( -0.99786E+00/electron) 286 Virial Coefficient : -0.8068533215E+00 287 288 orbital energies: 289 0.3523763E+00 ( 9.589eV) 290 0.3523763E+00 ( 9.589eV) 291 0.3523762E+00 ( 9.589eV) 292 0.2299295E+00 ( 6.257eV) 293 0.2299295E+00 ( 6.257eV) 294 0.2299295E+00 ( 6.257eV) 295 0.2299291E+00 ( 6.257eV) 296 0.2299290E+00 ( 6.257eV) 297 0.2299290E+00 ( 6.257eV) 298 0.5604902E-01 ( 1.525eV) 299 0.5604746E-01 ( 1.525eV) 300 0.5604689E-01 ( 1.525eV) 301 -0.2570344E-01 ( -0.699eV) 302 -0.2570347E-01 ( -0.699eV) 303 -0.2570349E-01 ( -0.699eV) 304 -0.2168478E+00 ( -5.901eV) 305 306 Total PSPW energy : -0.3835357046E+02 307 308 309=== Spin Contamination === 310 311 <Sexact^2> = 0.00000000000000D+000 312 <S^2> = 0.00000000000000D+000 313 314 315 316== Center of Charge == 317 318spin up ( 0.0000, 0.0000, 0.0000 ) 319spin down ( 0.0000, 0.0000, 0.0000 ) 320 total ( 0.0000, 0.0000, 0.0000 ) 321ionic ( 1.0346, 1.0346, 1.0346 ) 322crystal ( 0.0000, 0.0000, 0.0000 ) 323 324 325== Crystal Dipole == 326 327mu = ( 0.0000, 0.0000, 0.0000 ) au 328|mu| = 0.0000 au, 0.0000 Debye 329 330 331== Molecular Dipole wrt Center of Mass == 332 333mu = ( 33.1080, 33.1080, 33.1080 ) au 334|mu| = 57.3447 au, 145.7474 Debye 335 336== Si.psp1 expansion coefficients == 337 338ATOM S P D F 339Si : 0.21389E+00 -0.31100E-03 340 341 342 343== C.psp1 expansion coefficients == 344 345ATOM S P D F 346C : 0.68658E+00 -0.40340E-02 347 348 349 350 351 352 ************************************************************* 353 ** ** 354 ** PSPW Mulliken analysis ** 355 ** ** 356 ** Population analysis algorithm devloped by Ryoichi Kawai ** 357 ** ** 358 ** Thu May 13 09:23 ** 359 ** ** 360 ************************************************************* 361 362 363== XYZ OUTPUT == 364 365 366 8 367 368Si 2.189999 2.189999 2.189999 369Si 0.000000 0.000000 2.189999 370Si 0.000000 2.189999 0.000000 371Si 2.189999 0.000000 0.000000 372C -1.095000 -1.095000 -1.095000 373C 1.095000 1.095000 -1.095000 374C 1.095000 -1.095000 1.095000 375C -1.095000 1.095000 1.095000 376 377 378 ===================================================== 379 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 380 ===================================================== 381 382 383== Using pseudoatomic orbital expansion == 384 385 386------------------------------------------------------------------------------ 387 388 389*** ORBITAL= 1*** SPIN=BOTH SUM= 0.70492E+00 E= 0.35238E+00 ( 9.589eV) 390 391NO ATOM L POPULATION 392 s 393 1 Si 0 0.00000 0.00000 394 px py pz 395 1 Si 1 0.01399 0.08327 -0.06501 0.05321 396 s 397 2 Si 0 0.00000 0.00000 398 px py pz 399 2 Si 1 0.01400 0.08322 -0.06510 0.05321 400 s 401 3 Si 0 0.00000 0.00000 402 px py pz 403 3 Si 1 0.01399 0.08322 -0.06501 0.05325 404 s 405 4 Si 0 0.00000 0.00000 406 px py pz 407 4 Si 1 0.01401 0.08327 -0.06510 0.05325 408 s 409 5 C 0 0.00000 0.00001 410 px py pz 411 5 C 1 0.23600 -0.34184 0.26714 -0.21859 412 s 413 6 C 0 0.00000 -0.00003 414 px py pz 415 6 C 1 0.23600 -0.34184 0.26715 -0.21858 416 s 417 7 C 0 0.00000 0.00002 418 px py pz 419 7 C 1 0.23601 -0.34185 0.26715 -0.21859 420 s 421 8 C 0 0.00000 0.00000 422 px py pz 423 8 C 1 0.23601 -0.34185 0.26715 -0.21858 424 425 426=== DISTRIBUTION === 427 428 1(Si) 0.0140 2(Si) 0.0140 3(Si) 0.0140 4(Si) 0.0140 429 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 430 431 432== ANGULAR MOMENTUM POPULATIONS === 433 434 s p d f 435 0.0000 1.0000 0.0000 0.0000 436 437 438------------------------------------------------------------------------------ 439 440 441*** ORBITAL= 2*** SPIN=BOTH SUM= 0.70492E+00 E= 0.35238E+00 ( 9.589eV) 442 443NO ATOM L POPULATION 444 s 445 1 Si 0 0.00000 0.00000 446 px py pz 447 1 Si 1 0.01399 -0.00105 0.07412 0.09216 448 s 449 2 Si 0 0.00000 0.00000 450 px py pz 451 2 Si 1 0.01399 -0.00098 0.07415 0.09215 452 s 453 3 Si 0 0.00000 0.00000 454 px py pz 455 3 Si 1 0.01400 -0.00098 0.07411 0.09223 456 s 457 4 Si 0 0.00000 0.00000 458 px py pz 459 4 Si 1 0.01400 -0.00105 0.07415 0.09222 460 s 461 5 C 0 0.00000 -0.00003 462 px py pz 463 5 C 1 0.23600 0.00417 -0.30442 -0.37857 464 s 465 6 C 0 0.00000 0.00000 466 px py pz 467 6 C 1 0.23600 0.00417 -0.30441 -0.37857 468 s 469 7 C 0 0.00000 0.00002 470 px py pz 471 7 C 1 0.23600 0.00417 -0.30441 -0.37857 472 s 473 8 C 0 0.00000 0.00001 474 px py pz 475 8 C 1 0.23601 0.00418 -0.30442 -0.37858 476 477 478=== DISTRIBUTION === 479 480 1(Si) 0.0140 2(Si) 0.0140 3(Si) 0.0140 4(Si) 0.0140 481 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 482 483 484== ANGULAR MOMENTUM POPULATIONS === 485 486 s p d f 487 0.0000 1.0000 0.0000 0.0000 488 489 490------------------------------------------------------------------------------ 491 492 493*** ORBITAL= 3*** SPIN=BOTH SUM= 0.70492E+00 E= 0.35238E+00 ( 9.589eV) 494 495NO ATOM L POPULATION 496 s 497 1 Si 0 0.00000 0.00000 498 px py pz 499 1 Si 1 0.01399 -0.08402 -0.06534 0.05159 500 s 501 2 Si 0 0.00000 0.00000 502 px py pz 503 2 Si 1 0.01400 -0.08408 -0.06532 0.05159 504 s 505 3 Si 0 0.00000 0.00000 506 px py pz 507 3 Si 1 0.01400 -0.08408 -0.06534 0.05162 508 s 509 4 Si 0 0.00000 0.00000 510 px py pz 511 4 Si 1 0.01399 -0.08402 -0.06532 0.05162 512 s 513 5 C 0 0.00000 0.00000 514 px py pz 515 5 C 1 0.23600 0.34515 0.26827 -0.21191 516 s 517 6 C 0 0.00000 -0.00002 518 px py pz 519 6 C 1 0.23601 0.34515 0.26827 -0.21191 520 s 521 7 C 0 0.00000 0.00000 522 px py pz 523 7 C 1 0.23600 0.34515 0.26827 -0.21191 524 s 525 8 C 0 0.00000 0.00002 526 px py pz 527 8 C 1 0.23600 0.34515 0.26827 -0.21191 528 529 530=== DISTRIBUTION === 531 532 1(Si) 0.0140 2(Si) 0.0140 3(Si) 0.0140 4(Si) 0.0140 533 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 534 535 536== ANGULAR MOMENTUM POPULATIONS === 537 538 s p d f 539 0.0000 1.0000 0.0000 0.0000 540 541 542------------------------------------------------------------------------------ 543 544 545*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 546 547NO ATOM L POPULATION 548 s 549 1 Si 0 0.00000 0.00000 550 px py pz 551 1 Si 1 0.20226 -0.09176 0.07291 -0.43420 552 s 553 2 Si 0 0.00000 0.00000 554 px py pz 555 2 Si 1 0.18945 -0.02193 -0.02145 0.43417 556 s 557 3 Si 0 0.00000 0.00000 558 px py pz 559 3 Si 1 0.00580 0.02193 -0.07291 -0.00124 560 s 561 4 Si 0 0.00000 0.00000 562 px py pz 563 4 Si 1 0.00888 0.09176 0.02144 0.00127 564 s 565 5 C 0 0.00000 0.00000 566 px py pz 567 5 C 1 0.16317 0.23203 0.33032 -0.01482 568 s 569 6 C 0 0.00000 0.00000 570 px py pz 571 6 C 1 0.12401 -0.29424 -0.19291 0.01482 572 s 573 7 C 0 0.00000 -0.00001 574 px py pz 575 7 C 1 0.20553 0.29424 -0.33032 0.09922 576 s 577 8 C 0 0.00000 0.00000 578 px py pz 579 8 C 1 0.10090 -0.23204 0.19292 -0.09922 580 581 582=== DISTRIBUTION === 583 584 1(Si) 0.2023 2(Si) 0.1894 3(Si) 0.0058 4(Si) 0.0089 585 5(C ) 0.1632 6(C ) 0.1240 7(C ) 0.2055 8(C ) 0.1009 586 587 588== ANGULAR MOMENTUM POPULATIONS === 589 590 s p d f 591 0.0000 1.0000 0.0000 0.0000 592 593 594------------------------------------------------------------------------------ 595 596 597*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 598 599NO ATOM L POPULATION 600 s 601 1 Si 0 0.00000 0.00000 602 px py pz 603 1 Si 1 0.17397 0.10234 0.40110 0.05113 604 s 605 2 Si 0 0.00000 0.00000 606 px py pz 607 2 Si 1 0.03184 -0.16160 0.05583 -0.05113 608 s 609 3 Si 0 0.00000 0.00000 610 px py pz 611 3 Si 1 0.18698 0.16160 -0.40107 -0.00216 612 s 613 4 Si 0 0.00000 0.00000 614 px py pz 615 4 Si 1 0.01360 -0.10234 -0.05586 0.00215 616 s 617 5 C 0 0.00000 -0.00001 618 px py pz 619 5 C 1 0.22899 -0.30572 0.00361 -0.36813 620 s 621 6 C 0 0.00000 0.00000 622 px py pz 623 6 C 1 0.20092 -0.24653 0.06801 0.36813 624 s 625 7 C 0 0.00000 0.00000 626 px py pz 627 7 C 1 0.06320 0.24653 -0.00361 0.04913 628 s 629 8 C 0 0.00000 0.00000 630 px py pz 631 8 C 1 0.10050 0.30572 -0.06801 -0.04913 632 633 634=== DISTRIBUTION === 635 636 1(Si) 0.1740 2(Si) 0.0318 3(Si) 0.1870 4(Si) 0.0136 637 5(C ) 0.2290 6(C ) 0.2009 7(C ) 0.0632 8(C ) 0.1005 638 639 640== ANGULAR MOMENTUM POPULATIONS === 641 642 s p d f 643 0.0000 1.0000 0.0000 0.0000 644 645 646------------------------------------------------------------------------------ 647 648 649*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 650 651NO ATOM L POPULATION 652 s 653 1 Si 0 0.00000 0.00000 654 px py pz 655 1 Si 1 0.17141 0.38688 -0.09985 -0.10847 656 s 657 2 Si 0 0.00000 0.00000 658 px py pz 659 2 Si 1 0.04353 0.02388 0.17663 0.10847 660 s 661 3 Si 0 0.00000 0.00000 662 px py pz 663 3 Si 1 0.01055 -0.02388 0.09984 0.00342 664 s 665 4 Si 0 0.00000 0.00000 666 px py pz 667 4 Si 1 0.18089 -0.38689 -0.17662 -0.00341 668 s 669 5 C 0 0.00000 -0.00001 670 px py pz 671 5 C 1 0.03565 0.01709 -0.18061 -0.05230 672 s 673 6 C 0 0.00000 0.00001 674 px py pz 675 6 C 1 0.11456 -0.10988 -0.31584 0.05230 676 s 677 7 C 0 0.00000 0.00001 678 px py pz 679 7 C 1 0.19403 0.10989 0.18061 -0.38644 680 s 681 8 C 0 0.00000 -0.00001 682 px py pz 683 8 C 1 0.24938 -0.01709 0.31583 0.38644 684 685 686=== DISTRIBUTION === 687 688 1(Si) 0.1714 2(Si) 0.0435 3(Si) 0.0106 4(Si) 0.1809 689 5(C ) 0.0356 6(C ) 0.1146 7(C ) 0.1940 8(C ) 0.2494 690 691 692== ANGULAR MOMENTUM POPULATIONS === 693 694 s p d f 695 0.0000 1.0000 0.0000 0.0000 696 697 698------------------------------------------------------------------------------ 699 700 701*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 702 703NO ATOM L POPULATION 704 s 705 1 Si 0 0.00000 0.00000 706 px py pz 707 1 Si 1 0.02928 0.07438 0.15409 -0.00295 708 s 709 2 Si 0 0.00000 0.00000 710 px py pz 711 2 Si 1 0.16304 0.38183 -0.13129 0.00295 712 s 713 3 Si 0 0.00000 0.00000 714 px py pz 715 3 Si 1 0.18042 -0.38183 -0.15407 0.10432 716 s 717 4 Si 0 0.00000 0.00000 718 px py pz 719 4 Si 1 0.03365 -0.07438 0.13127 -0.10432 720 s 721 5 C 0 0.00000 0.00000 722 px py pz 723 5 C 1 0.05027 -0.07504 -0.21086 0.01335 724 s 725 6 C 0 0.00000 0.00000 726 px py pz 727 6 C 1 0.11838 0.04748 -0.34051 -0.01335 728 s 729 7 C 0 0.00000 0.00000 730 px py pz 731 7 C 1 0.17505 -0.04748 0.21087 0.35823 732 s 733 8 C 0 0.00000 0.00000 734 px py pz 735 8 C 1 0.24991 0.07504 0.34051 -0.35823 736 737 738=== DISTRIBUTION === 739 740 1(Si) 0.0293 2(Si) 0.1630 3(Si) 0.1804 4(Si) 0.0336 741 5(C ) 0.0503 6(C ) 0.1184 7(C ) 0.1750 8(C ) 0.2499 742 743 744== ANGULAR MOMENTUM POPULATIONS === 745 746 s p d f 747 0.0000 1.0000 0.0000 0.0000 748 749 750------------------------------------------------------------------------------ 751 752 753*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 754 755NO ATOM L POPULATION 756 s 757 1 Si 0 0.00000 0.00000 758 px py pz 759 1 Si 1 0.01260 0.11179 0.00185 -0.00998 760 s 761 2 Si 0 0.00000 0.00000 762 px py pz 763 2 Si 1 0.05873 -0.00657 -0.24205 0.00998 764 s 765 3 Si 0 0.00000 0.00000 766 px py pz 767 3 Si 1 0.13201 0.00657 -0.00185 -0.36327 768 s 769 4 Si 0 0.00000 0.00000 770 px py pz 771 4 Si 1 0.20305 -0.11179 0.24205 0.36327 772 s 773 5 C 0 0.00000 -0.00001 774 px py pz 775 5 C 1 0.26212 0.37070 -0.27708 -0.21891 776 s 777 6 C 0 0.00000 0.00000 778 px py pz 779 6 C 1 0.07686 -0.08040 0.14990 0.21891 780 s 781 7 C 0 0.00000 0.00000 782 px py pz 783 7 C 1 0.08899 0.08040 0.27708 0.07586 784 s 785 8 C 0 0.00000 0.00000 786 px py pz 787 8 C 1 0.16565 -0.37070 -0.14991 -0.07586 788 789 790=== DISTRIBUTION === 791 792 1(Si) 0.0126 2(Si) 0.0587 3(Si) 0.1320 4(Si) 0.2030 793 5(C ) 0.2621 6(C ) 0.0769 7(C ) 0.0890 8(C ) 0.1656 794 795 796== ANGULAR MOMENTUM POPULATIONS === 797 798 s p d f 799 0.0000 1.0000 0.0000 0.0000 800 801 802------------------------------------------------------------------------------ 803 804 805*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 806 807NO ATOM L POPULATION 808 s 809 1 Si 0 0.00000 0.00000 810 px py pz 811 1 Si 1 0.02008 0.12880 -0.05742 -0.01377 812 s 813 2 Si 0 0.00000 0.00000 814 px py pz 815 2 Si 1 0.12298 -0.17375 -0.30430 0.01377 816 s 817 3 Si 0 0.00000 0.00000 818 px py pz 819 3 Si 1 0.09382 0.17375 0.05743 0.24562 820 s 821 4 Si 0 0.00000 0.00000 822 px py pz 823 4 Si 1 0.16952 -0.12880 0.30430 -0.24562 824 s 825 5 C 0 0.00000 0.00000 826 px py pz 827 5 C 1 0.15022 0.07848 0.18391 -0.33202 828 s 829 6 C 0 0.00000 0.00001 830 px py pz 831 6 C 1 0.25569 0.35870 -0.12959 0.33202 832 s 833 7 C 0 0.00000 0.00000 834 px py pz 835 7 C 1 0.16362 -0.35870 -0.18392 -0.03364 836 s 837 8 C 0 0.00000 0.00000 838 px py pz 839 8 C 1 0.02408 -0.07848 0.12958 0.03364 840 841 842=== DISTRIBUTION === 843 844 1(Si) 0.0201 2(Si) 0.1230 3(Si) 0.0938 4(Si) 0.1695 845 5(C ) 0.1502 6(C ) 0.2557 7(C ) 0.1636 8(C ) 0.0241 846 847 848== ANGULAR MOMENTUM POPULATIONS === 849 850 s p d f 851 0.0000 1.0000 0.0000 0.0000 852 853 854------------------------------------------------------------------------------ 855 856 857*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56049E-01 ( 1.525eV) 858 859NO ATOM L POPULATION 860 s 861 1 Si 0 0.19943 -0.44657 862 px py pz 863 1 Si 1 0.00000 0.00000 0.00000 0.00000 864 s 865 2 Si 0 0.03791 0.19471 866 px py pz 867 2 Si 1 0.00000 0.00000 0.00000 0.00000 868 s 869 3 Si 0 0.01980 0.14072 870 px py pz 871 3 Si 1 0.00000 0.00000 0.00000 0.00000 872 s 873 4 Si 0 0.01235 0.11111 874 px py pz 875 4 Si 1 0.00000 0.00000 0.00000 0.00000 876 s 877 5 C 0 0.00000 -0.00001 878 px py pz 879 5 C 1 0.18263 -0.27615 -0.25177 -0.20732 880 s 881 6 C 0 0.00000 -0.00001 882 px py pz 883 6 C 1 0.18263 0.27615 0.25177 -0.20732 884 s 885 7 C 0 0.00000 -0.00001 886 px py pz 887 7 C 1 0.18263 0.27615 -0.25177 0.20732 888 s 889 8 C 0 0.00000 -0.00001 890 px py pz 891 8 C 1 0.18263 -0.27615 0.25177 0.20732 892 893 894=== DISTRIBUTION === 895 896 1(Si) 0.1994 2(Si) 0.0379 3(Si) 0.0198 4(Si) 0.0123 897 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 898 899 900== ANGULAR MOMENTUM POPULATIONS === 901 902 s p d f 903 0.2695 0.7305 0.0000 0.0000 904 905 906------------------------------------------------------------------------------ 907 908 909*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56047E-01 ( 1.525eV) 910 911NO ATOM L POPULATION 912 s 913 1 Si 0 0.00175 0.04188 914 px py pz 915 1 Si 1 0.00000 0.00000 0.00000 0.00000 916 s 917 2 Si 0 0.15348 0.39177 918 px py pz 919 2 Si 1 0.00000 0.00000 0.00000 0.00000 920 s 921 3 Si 0 0.10074 -0.31740 922 px py pz 923 3 Si 1 0.00000 0.00000 0.00000 0.00000 924 s 925 4 Si 0 0.01351 -0.11624 926 px py pz 927 4 Si 1 0.00000 0.00000 0.00000 0.00000 928 s 929 5 C 0 0.00000 0.00000 930 px py pz 931 5 C 1 0.18263 -0.06122 -0.22682 0.35698 932 s 933 6 C 0 0.00000 0.00000 934 px py pz 935 6 C 1 0.18263 0.06122 0.22682 0.35698 936 s 937 7 C 0 0.00000 0.00000 938 px py pz 939 7 C 1 0.18263 0.06122 -0.22682 -0.35698 940 s 941 8 C 0 0.00000 0.00000 942 px py pz 943 8 C 1 0.18263 -0.06122 0.22682 -0.35698 944 945 946=== DISTRIBUTION === 947 948 1(Si) 0.0018 2(Si) 0.1535 3(Si) 0.1007 4(Si) 0.0135 949 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 950 951 952== ANGULAR MOMENTUM POPULATIONS === 953 954 s p d f 955 0.2695 0.7305 0.0000 0.0000 956 957 958------------------------------------------------------------------------------ 959 960 961*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56047E-01 ( 1.525eV) 962 963NO ATOM L POPULATION 964 s 965 1 Si 0 0.00094 -0.03069 966 px py pz 967 1 Si 1 0.00000 0.00000 0.00000 0.00000 968 s 969 2 Si 0 0.01072 -0.10355 970 px py pz 971 2 Si 1 0.00000 0.00000 0.00000 0.00000 972 s 973 3 Si 0 0.08157 -0.28561 974 px py pz 975 3 Si 1 0.00000 0.00000 0.00000 0.00000 976 s 977 4 Si 0 0.17626 0.41983 978 px py pz 979 4 Si 1 0.00000 0.00000 0.00000 0.00000 980 s 981 5 C 0 0.00000 -0.00001 982 px py pz 983 5 C 1 0.18263 0.32035 -0.26037 -0.11050 984 s 985 6 C 0 0.00000 -0.00001 986 px py pz 987 6 C 1 0.18263 -0.32035 0.26037 -0.11050 988 s 989 7 C 0 0.00000 0.00000 990 px py pz 991 7 C 1 0.18263 -0.32035 -0.26037 0.11050 992 s 993 8 C 0 0.00000 0.00000 994 px py pz 995 8 C 1 0.18263 0.32035 0.26037 0.11050 996 997 998=== DISTRIBUTION === 999 1000 1(Si) 0.0009 2(Si) 0.0107 3(Si) 0.0816 4(Si) 0.1763 1001 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 1002 1003 1004== ANGULAR MOMENTUM POPULATIONS === 1005 1006 s p d f 1007 0.2695 0.7305 0.0000 0.0000 1008 1009 1010------------------------------------------------------------------------------ 1011 1012 1013*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25703E-01 ( -0.699eV) 1014 1015NO ATOM L POPULATION 1016 s 1017 1 Si 0 0.00000 0.00000 1018 px py pz 1019 1 Si 1 0.17134 0.28712 -0.29593 0.03645 1020 s 1021 2 Si 0 0.00000 0.00000 1022 px py pz 1023 2 Si 1 0.17134 -0.28713 0.29593 0.03645 1024 s 1025 3 Si 0 0.00000 0.00000 1026 px py pz 1027 3 Si 1 0.17135 -0.28713 -0.29593 -0.03645 1028 s 1029 4 Si 0 0.00000 0.00000 1030 px py pz 1031 4 Si 1 0.17135 0.28713 0.29593 -0.03645 1032 s 1033 5 C 0 0.00035 -0.01873 1034 px py pz 1035 5 C 1 0.00000 0.00000 0.00000 0.00000 1036 s 1037 6 C 0 0.00094 -0.03066 1038 px py pz 1039 6 C 1 0.00000 0.00000 0.00000 0.00000 1040 s 1041 7 C 0 0.17617 0.41973 1042 px py pz 1043 7 C 1 0.00000 0.00000 0.00000 0.00001 1044 s 1045 8 C 0 0.13715 -0.37034 1046 px py pz 1047 8 C 1 0.00000 0.00000 0.00000 -0.00001 1048 1049 1050=== DISTRIBUTION === 1051 1052 1(Si) 0.1713 2(Si) 0.1713 3(Si) 0.1713 4(Si) 0.1713 1053 5(C ) 0.0004 6(C ) 0.0009 7(C ) 0.1762 8(C ) 0.1372 1054 1055 1056== ANGULAR MOMENTUM POPULATIONS === 1057 1058 s p d f 1059 0.3146 0.6854 0.0000 0.0000 1060 1061 1062------------------------------------------------------------------------------ 1063 1064 1065*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25703E-01 ( -0.699eV) 1066 1067NO ATOM L POPULATION 1068 s 1069 1 Si 0 0.00000 0.00000 1070 px py pz 1071 1 Si 1 0.17134 0.09847 0.04635 -0.39937 1072 s 1073 2 Si 0 0.00000 0.00000 1074 px py pz 1075 2 Si 1 0.17135 -0.09847 -0.04635 -0.39938 1076 s 1077 3 Si 0 0.00000 0.00000 1078 px py pz 1079 3 Si 1 0.17134 -0.09847 0.04635 0.39937 1080 s 1081 4 Si 0 0.00000 0.00000 1082 px py pz 1083 4 Si 1 0.17135 0.09847 -0.04635 0.39938 1084 s 1085 5 C 0 0.02974 0.17247 1086 px py pz 1087 5 C 1 0.00000 0.00000 0.00000 0.00000 1088 s 1089 6 C 0 0.13594 0.36871 1090 px py pz 1091 6 C 1 0.00000 0.00000 0.00001 0.00000 1092 s 1093 7 C 0 0.05535 -0.23527 1094 px py pz 1095 7 C 1 0.00000 0.00000 0.00000 0.00000 1096 s 1097 8 C 0 0.09357 -0.30590 1098 px py pz 1099 8 C 1 0.00000 0.00000 0.00000 0.00000 1100 1101 1102=== DISTRIBUTION === 1103 1104 1(Si) 0.1713 2(Si) 0.1713 3(Si) 0.1713 4(Si) 0.1713 1105 5(C ) 0.0297 6(C ) 0.1359 7(C ) 0.0554 8(C ) 0.0936 1106 1107 1108== ANGULAR MOMENTUM POPULATIONS === 1109 1110 s p d f 1111 0.3146 0.6854 0.0000 0.0000 1112 1113 1114------------------------------------------------------------------------------ 1115 1116 1117*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25703E-01 ( -0.699eV) 1118 1119NO ATOM L POPULATION 1120 s 1121 1 Si 0 0.00000 0.00000 1122 px py pz 1123 1 Si 1 0.17134 0.28143 0.28569 0.10255 1124 s 1125 2 Si 0 0.00000 0.00000 1126 px py pz 1127 2 Si 1 0.17134 -0.28144 -0.28569 0.10255 1128 s 1129 3 Si 0 0.00000 0.00000 1130 px py pz 1131 3 Si 1 0.17135 -0.28144 0.28570 -0.10255 1132 s 1133 4 Si 0 0.00000 0.00000 1134 px py pz 1135 4 Si 1 0.17135 0.28144 -0.28570 -0.10255 1136 s 1137 5 C 0 0.20587 -0.45373 1138 px py pz 1139 5 C 1 0.00000 0.00000 0.00001 0.00001 1140 s 1141 6 C 0 0.09908 0.31477 1142 px py pz 1143 6 C 1 0.00000 0.00000 0.00000 -0.00001 1144 s 1145 7 C 0 0.00443 0.06659 1146 px py pz 1147 7 C 1 0.00000 0.00000 0.00000 0.00000 1148 s 1149 8 C 0 0.00524 0.07236 1150 px py pz 1151 8 C 1 0.00000 0.00000 0.00000 0.00000 1152 1153 1154=== DISTRIBUTION === 1155 1156 1(Si) 0.1713 2(Si) 0.1713 3(Si) 0.1713 4(Si) 0.1714 1157 5(C ) 0.2059 6(C ) 0.0991 7(C ) 0.0044 8(C ) 0.0052 1158 1159 1160== ANGULAR MOMENTUM POPULATIONS === 1161 1162 s p d f 1163 0.3146 0.6854 0.0000 0.0000 1164 1165 1166------------------------------------------------------------------------------ 1167 1168 1169*** ORBITAL= 16*** SPIN=BOTH SUM= 0.34619E+01 E=-0.21685E+00 ( -5.901eV) 1170 1171NO ATOM L POPULATION 1172 s 1173 1 Si 0 0.15164 0.38941 1174 px py pz 1175 1 Si 1 0.00000 0.00000 0.00000 0.00000 1176 s 1177 2 Si 0 0.15164 0.38941 1178 px py pz 1179 2 Si 1 0.00000 0.00000 0.00000 0.00000 1180 s 1181 3 Si 0 0.15164 0.38941 1182 px py pz 1183 3 Si 1 0.00000 0.00000 0.00000 0.00000 1184 s 1185 4 Si 0 0.15164 0.38942 1186 px py pz 1187 4 Si 1 0.00000 0.00000 0.00000 0.00000 1188 s 1189 5 C 0 0.09836 0.31362 1190 px py pz 1191 5 C 1 0.00000 0.00000 0.00000 0.00000 1192 s 1193 6 C 0 0.09836 0.31362 1194 px py pz 1195 6 C 1 0.00000 0.00000 0.00000 0.00000 1196 s 1197 7 C 0 0.09836 0.31362 1198 px py pz 1199 7 C 1 0.00000 0.00000 0.00000 0.00000 1200 s 1201 8 C 0 0.09836 0.31362 1202 px py pz 1203 8 C 1 0.00000 0.00000 0.00000 0.00000 1204 1205 1206=== DISTRIBUTION === 1207 1208 1(Si) 0.1516 2(Si) 0.1516 3(Si) 0.1516 4(Si) 0.1516 1209 5(C ) 0.0984 6(C ) 0.0984 7(C ) 0.0984 8(C ) 0.0984 1210 1211 1212== ANGULAR MOMENTUM POPULATIONS === 1213 1214 s p d f 1215 1.0000 0.0000 0.0000 0.0000 1216 1217 1218 ======================================== 1219 | POPULATION ANALYSIS ON EACH ATOM | 1220 ======================================== 1221 1222 1223NO ATOM SPIN TOTAL s p d f 1224 1 Si UP 1.51935 0.35376 1.16559 1225 1 Si DOWN 1.51935 0.35376 1.16559 1226 2 Si UP 1.51936 0.35376 1.16560 1227 2 Si DOWN 1.51936 0.35376 1.16560 1228 3 Si UP 1.51936 0.35376 1.16560 1229 3 Si DOWN 1.51936 0.35376 1.16560 1230 4 Si UP 1.51939 0.35376 1.16563 1231 4 Si DOWN 1.51939 0.35376 1.16563 1232 5 C UP 2.48064 0.33432 2.14631 1233 5 C DOWN 2.48064 0.33432 2.14631 1234 6 C UP 2.48064 0.33432 2.14632 1235 6 C DOWN 2.48064 0.33432 2.14632 1236 7 C UP 2.48064 0.33432 2.14632 1237 7 C DOWN 2.48064 0.33432 2.14632 1238 8 C UP 2.48064 0.33432 2.14632 1239 8 C DOWN 2.48064 0.33432 2.14632 1240 1241 1242 1243=== TOTAL ANGULAR MOMENTUM POPULATION === 1244 1245 SPIN s p d f 1246 UP 17.20% 82.80% 0.00% 0.00% 1247 UP 17.20% 82.80% 0.00% 0.00% 1248 TOTAL 17.20% 82.80% 0.00% 0.00% 1249 1250 output psi filename:./SiC.stress.movecs 1251 1252 ----------------- 1253 cputime in seconds 1254 prologue : 15.9762719999999 1255 main loop : 6.10596600000281 1256 epilogue : 0.224764000042342 1257 total : 22.3070020000450 1258 cputime/step: 7.09996046511955D-002 ( 86 evalulations, 1259 31 line searches) 1260 1261 ------------------------------- 1262 Time spent doing: 1263 FFTs : 2.97490799846128 3.45919534704800D-002 1264 dot products : 0.970963003928773 1.12902674875439D-002 1265 geodesic : 0.644152999971993 7.49015116246504D-003 1266 exchange correlation : 0.263244000147097 3.06097674589647D-003 1267 local pseudopotentials : 2.15700000990182D-003 2.50813954639747D-005 1268 non-local pseudopotentials : 1.00981999968644 1.17420930196098D-002 1269 hartree potentials : 1.46360010839999D-002 1.70186059116278D-004 1270 structure factors : 3.98723999736831 4.63632557833524D-002 1271 masking and packing : 3.16956000239588 3.68553488650684D-002 1272 1273 >>> JOB COMPLETED AT Thu May 13 09:23:37 2004 <<< 1274 1275 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1276 1277 Task times cpu: 21.0s wall: 22.3s 1278 1279 1280 NWChem Input Module 1281 ------------------- 1282 1283 1284 1285 Deleted DRIVER restart files 1286 1287 1288 1289 NWChem Geometry Optimization 1290 ---------------------------- 1291 1292 1293 1294 1295 testing unit cell optimization 1296 1297 1298 1299 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1300 1301 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1302 maximum gradient threshold (gmax) = 0.000450 1303 rms gradient threshold (grms) = 0.000300 1304 maximum cartesian step threshold (xmax) = 0.001800 1305 rms cartesian step threshold (xrms) = 0.001200 1306 fixed trust radius (trust) = 0.300000 1307 maximum step size to saddle (sadstp) = 0.100000 1308 energy precision (eprec) = 1.0D-07 1309 maximum number of steps (nptopt) = 20 1310 initial hessian option (inhess) = 0 1311 line search option (linopt) = 1 1312 hessian update option (modupd) = 1 1313 saddle point option (modsad) = 0 1314 initial eigen-mode to follow (moddir) = 0 1315 initial variable to follow (vardir) = 0 1316 follow first negative mode (firstneg) = T 1317 apply conjugacy (opcg) = F 1318 source of zmatrix = 1319 1320 1321 ------------------- 1322 Energy Minimization 1323 ------------------- 1324 1325 INCLUDING STRESS !!!!!!!!!!!!!!!! 1326 1327 Using diagonal initial Hessian 1328 The initial hessian 1329 1330 1 2 3 4 5 6 7 8 1331 1 34.2544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1332 2 0.0000 34.2544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1333 3 0.0000 0.0000 34.2544 0.0000 0.0000 0.0000 0.0000 0.0000 1334 4 0.0000 0.0000 0.0000 34.2544 0.0000 0.0000 0.0000 0.0000 1335 5 0.0000 0.0000 0.0000 0.0000 34.2544 0.0000 0.0000 0.0000 1336 6 0.0000 0.0000 0.0000 0.0000 0.0000 34.2544 0.0000 0.0000 1337 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34.2544 0.0000 1338 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34.2544 1339 1340 9 10 11 12 13 14 15 16 1341 9 34.2544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1342 10 0.0000 34.2544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1343 11 0.0000 0.0000 34.2544 0.0000 0.0000 0.0000 0.0000 0.0000 1344 12 0.0000 0.0000 0.0000 34.2544 0.0000 0.0000 0.0000 0.0000 1345 13 0.0000 0.0000 0.0000 0.0000 34.2544 0.0000 0.0000 0.0000 1346 14 0.0000 0.0000 0.0000 0.0000 0.0000 34.2544 0.0000 0.0000 1347 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34.2544 0.0000 1348 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34.2544 1349 1350 17 18 19 20 21 22 23 24 1351 17 34.2544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1352 18 0.0000 34.2544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1353 19 0.0000 0.0000 34.2544 0.0000 0.0000 0.0000 0.0000 0.0000 1354 20 0.0000 0.0000 0.0000 34.2544 0.0000 0.0000 0.0000 0.0000 1355 21 0.0000 0.0000 0.0000 0.0000 34.2544 0.0000 0.0000 0.0000 1356 22 0.0000 0.0000 0.0000 0.0000 0.0000 34.2544 0.0000 0.0000 1357 23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34.2544 0.0000 1358 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34.2544 1359 1360 25 26 27 28 29 30 31 32 1361 25 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1362 26 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1363 27 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 1364 28 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 1365 29 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 1366 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 1367 31 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 1368 32 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 1369 1370 33 1371 33 0.5000 1372 1373 -------- 1374 Step 0 1375 -------- 1376 1377 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1378 **************************************************** 1379 * * 1380 * NWPW PSPW Calculation * 1381 * * 1382 * [ (Grassman/Stiefel manifold implementation) ] * 1383 * * 1384 * [ NorthWest Chemistry implementation ] * 1385 * * 1386 * version #5.10 06/12/02 * 1387 * * 1388 * This code was developed by Eric J. Bylaska, * 1389 * and was based upon algorithms and code * 1390 * developed by the group of Prof. John H. Weare * 1391 * * 1392 **************************************************** 1393 >>> JOB STARTED AT Thu May 13 09:23:37 2004 <<< 1394 ================ input data ======================== 1395 1396 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 1397 1398 input psi filename:./SiC.stress.movecs 1399 1400 number of processors used: 1 1401 parallel mapping : slab 1402 1403 options: 1404 boundary conditions = periodic (version3) 1405 electron spin = restricted 1406 exchange-correlation = Vosko et al parameterization 1407 1408 elements involved in the cluster: 1409 1: Si core charge: 4.0 lmax= 2 1410 comment : Hamann pseudopotential 1411 pseudpotential type : 0 1412 highest angular component : 2 1413 local potential used : 2 1414 number of non-local projections: 4 1415 cutoff = 1.059 1.286 1.286 1416 1417 2: C core charge: 4.0 lmax= 2 1418 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 1419 pseudpotential type : 0 1420 highest angular component : 2 1421 local potential used : 2 1422 number of non-local projections: 4 1423 cutoff = 0.800 0.850 0.850 1424 1425 1426 total charge: 0 1427 1428 atomic composition: 1429 Si: 4 C : 4 1430 1431 number of active electrons: spin up= 16 down= 16 (fourier space) 1432 number of active orbitals : spin up= 16 down= 16 (fourier space) 1433 1434 supercell: 1435 cell_name: cell_default 1436 lattice: a1=< 8.277 0.000 0.000 > 1437 a2=< 0.000 8.277 0.000 > 1438 a3=< 0.000 0.000 8.277 > 1439 reciprocal: b1=< 0.759 0.000 0.000 > 1440 b2=< 0.000 0.759 0.000 > 1441 b3=< 0.000 0.000 0.759 > 1442 lattice: a= 8.277 b= 8.277 c= 8.277 1443 alpha= 90.000 beta= 90.000 gamma= 90.000 1444 omega= 567.0 1445 1446 density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) 1447 wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) 1448 ewald summation: cut radius= 2.63 and 8 1449 madelung= 1.76011888 1450 1451 technical parameters: 1452 time step= 5.80 ficticious mass= 400000.0 1453 tolerance=.100E-08 (energy) 0.100E-08 (density) 1454 1455 1456 1457 1458 1459== Energy Calculation == 1460 1461 1462 ============ Grassmann lmbfgs iteration ============ 1463 >>> ITERATION STARTED AT Thu May 13 09:23:38 2004 <<< 1464 iter. Energy DeltaE DeltaRho 1465 ------------------------------------------------------ 1466 10 -0.3835357047E+02 -0.90808E-09 0.79073E-10 1467 *** tolerance ok. iteration terminated 1468 >>> ITERATION ENDED AT Thu May 13 09:23:39 2004 <<< 1469 1470 1471== Summary Of Results == 1472 1473 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 1474 1475 total energy : -0.3835357047E+02 ( -0.47942E+01/ion) 1476 total orbital energy: 0.4621741475E+01 ( 0.28886E+00/electron) 1477 hartree energy : 0.5074196709E+01 ( 0.31714E+00/electron) 1478 exc-corr energy : -0.1221471021E+02 ( -0.76342E+00/electron) 1479 ion-ion energy : -0.4165217770E+02 ( -0.52065E+01/ion) 1480 1481 K.S. kinetic energy : 0.2392882912E+02 ( 0.14956E+01/electron) 1482 K.S. V_l energy : -0.1609669719E+02 ( -0.10060E+01/electron) 1483 K.S. V_nl energy : 0.2606988797E+01 ( 0.16294E+00/electron) 1484 K.S. V_Hart energy : 0.1014839342E+02 ( 0.63427E+00/electron) 1485 K.S. V_xc energy : -0.1596577267E+02 ( -0.99786E+00/electron) 1486 Virial Coefficient : -0.8068546751E+00 1487 1488 orbital energies: 1489 0.3523747E+00 ( 9.589eV) 1490 0.3523747E+00 ( 9.589eV) 1491 0.3523747E+00 ( 9.589eV) 1492 0.2299284E+00 ( 6.257eV) 1493 0.2299284E+00 ( 6.257eV) 1494 0.2299283E+00 ( 6.257eV) 1495 0.2299280E+00 ( 6.257eV) 1496 0.2299279E+00 ( 6.257eV) 1497 0.2299279E+00 ( 6.257eV) 1498 0.5604802E-01 ( 1.525eV) 1499 0.5604671E-01 ( 1.525eV) 1500 0.5604612E-01 ( 1.525eV) 1501 -0.2570478E-01 ( -0.699eV) 1502 -0.2570480E-01 ( -0.699eV) 1503 -0.2570482E-01 ( -0.699eV) 1504 -0.2168487E+00 ( -5.901eV) 1505 1506 Total PSPW energy : -0.3835357047E+02 1507 1508 1509=== Spin Contamination === 1510 1511 <Sexact^2> = 0.00000000000000D+000 1512 <S^2> = 0.00000000000000D+000 1513 1514 1515 1516== Center of Charge == 1517 1518spin up ( 0.0000, 0.0000, 0.0000 ) 1519spin down ( 0.0000, 0.0000, 0.0000 ) 1520 total ( 0.0000, 0.0000, 0.0000 ) 1521ionic ( 1.0346, 1.0346, 1.0346 ) 1522crystal ( 0.0000, 0.0000, 0.0000 ) 1523 1524 1525== Crystal Dipole == 1526 1527mu = ( 0.0000, 0.0000, 0.0000 ) au 1528|mu| = 0.0000 au, 0.0000 Debye 1529 1530 1531== Molecular Dipole wrt Center of Mass == 1532 1533mu = ( 33.1080, 33.1080, 33.1080 ) au 1534|mu| = 57.3447 au, 145.7474 Debye 1535 1536 1537== Gradient Calculation == 1538 1539 1540Translation force removed: ( 0.00000 0.00000 0.00000) 1541 1542 1543 ============= Ion Gradients ================= 1544 Ion Positions: 1545 1 Si ( 4.13850 4.13850 4.13850 ) 1546 2 Si ( 0.00000 0.00000 4.13850 ) 1547 3 Si ( 0.00000 4.13850 0.00000 ) 1548 4 Si ( 4.13850 0.00000 0.00000 ) 1549 5 C ( -2.06925 -2.06925 -2.06925 ) 1550 6 C ( 2.06925 2.06925 -2.06925 ) 1551 7 C ( 2.06925 -2.06925 2.06925 ) 1552 8 C ( -2.06925 2.06925 2.06925 ) 1553 Ion Forces: 1554 1 Si ( 0.00000 0.00000 0.00000 ) 1555 2 Si ( 0.00000 0.00000 0.00000 ) 1556 3 Si ( 0.00000 0.00000 0.00000 ) 1557 4 Si ( 0.00000 0.00000 0.00000 ) 1558 5 C ( -0.00001 0.00000 -0.00001 ) 1559 6 C ( 0.00001 0.00000 -0.00001 ) 1560 7 C ( -0.00001 -0.00002 0.00001 ) 1561 8 C ( 0.00000 0.00002 0.00001 ) 1562 C.O.M. ( 0.00000 0.00000 0.00000 ) 1563 =============================================== 1564 |F|= 0.4269077162E-04 1565 1566 1567 1568 Outputing formatted_stress_filename: ./Si.vpp2 1569 1570 1571 Outputing formatted_stress_filename: ./C.vpp2 1572 1573 1574 1575====================== 1576= Stress calculation = 1577====================== 1578 1579 1580 ============= total gradient ============== 1581 S = ( 0.02047 0.00000 0.00000 ) 1582 ( 0.00000 0.02047 0.00000 ) 1583 ( 0.00000 0.00000 0.02047 ) 1584 =================================================== 1585 |S| = 0.35456E-01 1586 pressure = 0.205E-01 au 1587 = 0.602E+01 Mbar 1588 = 0.602E+03 GPa 1589 = 0.594E+07 atm 1590 1591 1592====================== 1593= Stress calculation = 1594====================== 1595 1596 1597 ============= Internal Stress Tensor ============== 1598 S = ( -0.00030 0.00000 0.00000 ) 1599 ( 0.00000 -0.00030 0.00000 ) 1600 ( 0.00000 0.00000 -0.00030 ) 1601 =================================================== 1602 |S| = 0.51754E-03 1603 pressure = -.299E-03 au 1604 = -.879E-01 Mbar 1605 = -.879E+01 GPa 1606 = -.868E+05 atm 1607 1608 1609 1610 ************************************************************* 1611 ** ** 1612 ** PSPW Mulliken analysis ** 1613 ** ** 1614 ** Population analysis algorithm devloped by Ryoichi Kawai ** 1615 ** ** 1616 ** Thu May 13 09:23 ** 1617 ** ** 1618 ************************************************************* 1619 1620 1621== XYZ OUTPUT == 1622 1623 1624 8 1625 1626Si 2.189999 2.189999 2.189999 1627Si 0.000000 0.000000 2.189999 1628Si 0.000000 2.189999 0.000000 1629Si 2.189999 0.000000 0.000000 1630C -1.095000 -1.095000 -1.095000 1631C 1.095000 1.095000 -1.095000 1632C 1.095000 -1.095000 1.095000 1633C -1.095000 1.095000 1.095000 1634 1635 1636 ===================================================== 1637 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 1638 ===================================================== 1639 1640 1641== Using pseudoatomic orbital expansion == 1642 1643 1644------------------------------------------------------------------------------ 1645 1646 1647*** ORBITAL= 1*** SPIN=BOTH SUM= 0.70491E+00 E= 0.35237E+00 ( 9.589eV) 1648 1649NO ATOM L POPULATION 1650 s 1651 1 Si 0 0.00000 0.00000 1652 px py pz 1653 1 Si 1 0.01399 0.08468 -0.06553 0.05026 1654 s 1655 2 Si 0 0.00000 0.00000 1656 px py pz 1657 2 Si 1 0.01400 0.08464 -0.06562 0.05026 1658 s 1659 3 Si 0 0.00000 0.00000 1660 px py pz 1661 3 Si 1 0.01399 0.08464 -0.06553 0.05030 1662 s 1663 4 Si 0 0.00000 0.00000 1664 px py pz 1665 4 Si 1 0.01401 0.08468 -0.06561 0.05030 1666 s 1667 5 C 0 0.00000 0.00001 1668 px py pz 1669 5 C 1 0.23600 -0.34765 0.26928 -0.20647 1670 s 1671 6 C 0 0.00000 -0.00003 1672 px py pz 1673 6 C 1 0.23600 -0.34765 0.26928 -0.20647 1674 s 1675 7 C 0 0.00000 0.00002 1676 px py pz 1677 7 C 1 0.23601 -0.34766 0.26928 -0.20647 1678 s 1679 8 C 0 0.00000 0.00000 1680 px py pz 1681 8 C 1 0.23601 -0.34765 0.26928 -0.20647 1682 1683 1684=== DISTRIBUTION === 1685 1686 1(Si) 0.0140 2(Si) 0.0140 3(Si) 0.0140 4(Si) 0.0140 1687 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 1688 1689 1690== ANGULAR MOMENTUM POPULATIONS === 1691 1692 s p d f 1693 0.0000 1.0000 0.0000 0.0000 1694 1695 1696------------------------------------------------------------------------------ 1697 1698 1699*** ORBITAL= 2*** SPIN=BOTH SUM= 0.70491E+00 E= 0.35237E+00 ( 9.589eV) 1700 1701NO ATOM L POPULATION 1702 s 1703 1 Si 0 0.00000 0.00000 1704 px py pz 1705 1 Si 1 0.01399 -0.00199 0.07036 0.09504 1706 s 1707 2 Si 0 0.00000 0.00000 1708 px py pz 1709 2 Si 1 0.01399 -0.00192 0.07039 0.09504 1710 s 1711 3 Si 0 0.00000 0.00000 1712 px py pz 1713 3 Si 1 0.01400 -0.00192 0.07036 0.09510 1714 s 1715 4 Si 0 0.00000 0.00000 1716 px py pz 1717 4 Si 1 0.01400 -0.00199 0.07039 0.09510 1718 s 1719 5 C 0 0.00000 -0.00003 1720 px py pz 1721 5 C 1 0.23600 0.00803 -0.28899 -0.39042 1722 s 1723 6 C 0 0.00000 0.00000 1724 px py pz 1725 6 C 1 0.23600 0.00803 -0.28899 -0.39042 1726 s 1727 7 C 0 0.00000 0.00002 1728 px py pz 1729 7 C 1 0.23600 0.00803 -0.28899 -0.39042 1730 s 1731 8 C 0 0.00000 0.00001 1732 px py pz 1733 8 C 1 0.23601 0.00803 -0.28899 -0.39042 1734 1735 1736=== DISTRIBUTION === 1737 1738 1(Si) 0.0140 2(Si) 0.0140 3(Si) 0.0140 4(Si) 0.0140 1739 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 1740 1741 1742== ANGULAR MOMENTUM POPULATIONS === 1743 1744 s p d f 1745 0.0000 1.0000 0.0000 0.0000 1746 1747 1748------------------------------------------------------------------------------ 1749 1750 1751*** ORBITAL= 3*** SPIN=BOTH SUM= 0.70491E+00 E= 0.35237E+00 ( 9.589eV) 1752 1753NO ATOM L POPULATION 1754 s 1755 1 Si 0 0.00000 0.00000 1756 px py pz 1757 1 Si 1 0.01399 0.08258 0.06888 -0.04927 1758 s 1759 2 Si 0 0.00000 0.00000 1760 px py pz 1761 2 Si 1 0.01400 0.08264 0.06886 -0.04926 1762 s 1763 3 Si 0 0.00000 0.00000 1764 px py pz 1765 3 Si 1 0.01400 0.08264 0.06887 -0.04929 1766 s 1767 4 Si 0 0.00000 0.00000 1768 px py pz 1769 4 Si 1 0.01399 0.08258 0.06886 -0.04929 1770 s 1771 5 C 0 0.00000 0.00000 1772 px py pz 1773 5 C 1 0.23601 -0.33923 -0.28281 0.20235 1774 s 1775 6 C 0 0.00000 0.00001 1776 px py pz 1777 6 C 1 0.23601 -0.33923 -0.28281 0.20236 1778 s 1779 7 C 0 0.00000 0.00000 1780 px py pz 1781 7 C 1 0.23600 -0.33923 -0.28281 0.20236 1782 s 1783 8 C 0 0.00000 -0.00001 1784 px py pz 1785 8 C 1 0.23600 -0.33923 -0.28280 0.20236 1786 1787 1788=== DISTRIBUTION === 1789 1790 1(Si) 0.0140 2(Si) 0.0140 3(Si) 0.0140 4(Si) 0.0140 1791 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 1792 1793 1794== ANGULAR MOMENTUM POPULATIONS === 1795 1796 s p d f 1797 0.0000 1.0000 0.0000 0.0000 1798 1799 1800------------------------------------------------------------------------------ 1801 1802 1803*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 1804 1805NO ATOM L POPULATION 1806 s 1807 1 Si 0 0.00000 0.00000 1808 px py pz 1809 1 Si 1 0.20089 0.05235 -0.12041 0.42854 1810 s 1811 2 Si 0 0.00000 0.00000 1812 px py pz 1813 2 Si 1 0.18595 0.04785 0.00464 -0.42853 1814 s 1815 3 Si 0 0.00000 0.00000 1816 px py pz 1817 3 Si 1 0.01679 -0.04785 0.12041 0.00150 1818 s 1819 4 Si 0 0.00000 0.00000 1820 px py pz 1821 4 Si 1 0.00276 -0.05235 -0.00463 -0.00153 1822 s 1823 5 C 0 0.00000 0.00000 1824 px py pz 1825 5 C 1 0.14288 -0.18992 -0.31860 0.07285 1826 s 1827 6 C 0 0.00000 0.00000 1828 px py pz 1829 6 C 1 0.15310 0.32984 0.19750 -0.07284 1830 s 1831 7 C 0 0.00000 0.00000 1832 px py pz 1833 7 C 1 0.21642 -0.32984 0.31860 -0.07828 1834 s 1835 8 C 0 0.00000 0.00000 1836 px py pz 1837 8 C 1 0.08120 0.18992 -0.19750 0.07829 1838 1839 1840=== DISTRIBUTION === 1841 1842 1(Si) 0.2009 2(Si) 0.1859 3(Si) 0.0168 4(Si) 0.0028 1843 5(C ) 0.1429 6(C ) 0.1531 7(C ) 0.2164 8(C ) 0.0812 1844 1845 1846== ANGULAR MOMENTUM POPULATIONS === 1847 1848 s p d f 1849 0.0000 1.0000 0.0000 0.0000 1850 1851 1852------------------------------------------------------------------------------ 1853 1854 1855*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 1856 1857NO ATOM L POPULATION 1858 s 1859 1 Si 0 0.00000 0.00000 1860 px py pz 1861 1 Si 1 0.17158 0.08101 0.38868 0.11808 1862 s 1863 2 Si 0 0.00000 0.00000 1864 px py pz 1865 2 Si 1 0.04556 -0.17228 0.04403 -0.11808 1866 s 1867 3 Si 0 0.00000 0.00000 1868 px py pz 1869 3 Si 1 0.18074 0.17228 -0.38866 -0.00207 1870 s 1871 4 Si 0 0.00000 0.00000 1872 px py pz 1873 4 Si 1 0.00851 -0.08101 -0.04405 0.00206 1874 s 1875 5 C 0 0.00000 -0.00001 1876 px py pz 1877 5 C 1 0.24081 -0.33159 -0.01745 -0.36132 1878 s 1879 6 C 0 0.00000 0.00000 1880 px py pz 1881 6 C 1 0.18350 -0.19138 0.12775 0.36132 1882 s 1883 7 C 0 0.00000 0.00000 1884 px py pz 1885 7 C 1 0.03998 0.19138 0.01745 0.05520 1886 s 1887 8 C 0 0.00000 0.00000 1888 px py pz 1889 8 C 1 0.12932 0.33159 -0.12775 -0.05520 1890 1891 1892=== DISTRIBUTION === 1893 1894 1(Si) 0.1716 2(Si) 0.0456 3(Si) 0.1807 4(Si) 0.0085 1895 5(C ) 0.2408 6(C ) 0.1835 7(C ) 0.0400 8(C ) 0.1293 1896 1897 1898== ANGULAR MOMENTUM POPULATIONS === 1899 1900 s p d f 1901 0.0000 1.0000 0.0000 0.0000 1902 1903 1904------------------------------------------------------------------------------ 1905 1906 1907*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 1908 1909NO ATOM L POPULATION 1910 s 1911 1 Si 0 0.00000 0.00000 1912 px py pz 1913 1 Si 1 0.16595 0.39380 -0.07450 -0.07294 1914 s 1915 2 Si 0 0.00000 0.00000 1916 px py pz 1917 2 Si 1 0.04256 0.01623 0.19228 0.07294 1918 s 1919 3 Si 0 0.00000 0.00000 1920 px py pz 1921 3 Si 1 0.00582 -0.01624 0.07450 0.00300 1922 s 1923 4 Si 0 0.00000 0.00000 1924 px py pz 1925 4 Si 1 0.19206 -0.39380 -0.19228 -0.00300 1926 s 1927 5 C 0 0.00000 -0.00001 1928 px py pz 1929 5 C 1 0.04608 -0.02891 -0.20189 -0.06695 1930 s 1931 6 C 0 0.00000 0.00001 1932 px py pz 1933 6 C 1 0.10360 -0.11344 -0.29367 0.06695 1934 s 1935 7 C 0 0.00000 0.00001 1936 px py pz 1937 7 C 1 0.20524 0.11345 0.20189 -0.38938 1938 s 1939 8 C 0 0.00000 -0.00001 1940 px py pz 1941 8 C 1 0.23869 0.02891 0.29367 0.38938 1942 1943 1944=== DISTRIBUTION === 1945 1946 1(Si) 0.1659 2(Si) 0.0426 3(Si) 0.0058 4(Si) 0.1921 1947 5(C ) 0.0461 6(C ) 0.1036 7(C ) 0.2052 8(C ) 0.2387 1948 1949 1950== ANGULAR MOMENTUM POPULATIONS === 1951 1952 s p d f 1953 0.0000 1.0000 0.0000 0.0000 1954 1955 1956------------------------------------------------------------------------------ 1957 1958 1959*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 1960 1961NO ATOM L POPULATION 1962 s 1963 1 Si 0 0.00000 0.00000 1964 px py pz 1965 1 Si 1 0.03342 0.06141 0.17218 -0.00205 1966 s 1967 2 Si 0 0.00000 0.00000 1968 px py pz 1969 2 Si 1 0.16155 0.39072 -0.09425 0.00205 1970 s 1971 3 Si 0 0.00000 0.00000 1972 px py pz 1973 3 Si 1 0.19054 -0.39072 -0.17216 0.09073 1974 s 1975 4 Si 0 0.00000 0.00000 1976 px py pz 1977 4 Si 1 0.02088 -0.06141 0.09424 -0.09073 1978 s 1979 5 C 0 0.00000 0.00000 1980 px py pz 1981 5 C 1 0.05874 -0.10068 -0.21715 0.03801 1982 s 1983 6 C 0 0.00000 0.00000 1984 px py pz 1985 6 C 1 0.10992 0.00650 -0.32929 -0.03801 1986 s 1987 7 C 0 0.00000 0.00000 1988 px py pz 1989 7 C 1 0.17680 -0.00649 0.21715 0.36000 1990 s 1991 8 C 0 0.00000 0.00000 1992 px py pz 1993 8 C 1 0.24816 0.10068 0.32929 -0.36000 1994 1995 1996=== DISTRIBUTION === 1997 1998 1(Si) 0.0334 2(Si) 0.1616 3(Si) 0.1905 4(Si) 0.0209 1999 5(C ) 0.0587 6(C ) 0.1099 7(C ) 0.1768 8(C ) 0.2482 2000 2001 2002== ANGULAR MOMENTUM POPULATIONS === 2003 2004 s p d f 2005 0.0000 1.0000 0.0000 0.0000 2006 2007 2008------------------------------------------------------------------------------ 2009 2010 2011*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 2012 2013NO ATOM L POPULATION 2014 s 2015 1 Si 0 0.00000 0.00000 2016 px py pz 2017 1 Si 1 0.00447 0.06300 0.02191 -0.00438 2018 s 2019 2 Si 0 0.00000 0.00000 2020 px py pz 2021 2 Si 1 0.01693 0.05053 -0.11982 0.00438 2022 s 2023 3 Si 0 0.00000 0.00000 2024 px py pz 2025 3 Si 1 0.18485 -0.05053 -0.02190 -0.42640 2026 s 2027 4 Si 0 0.00000 0.00000 2028 px py pz 2029 4 Si 1 0.20014 -0.06300 0.11981 0.42640 2030 s 2031 5 C 0 0.00000 -0.00001 2032 px py pz 2033 5 C 1 0.21549 0.31949 -0.32363 -0.09317 2034 s 2035 6 C 0 0.00000 0.00000 2036 px py pz 2037 6 C 1 0.08390 -0.20115 0.18642 0.09317 2038 s 2039 7 C 0 0.00000 0.00000 2040 px py pz 2041 7 C 1 0.15130 0.20115 0.32363 0.07811 2042 s 2043 8 C 0 0.00000 0.00000 2044 px py pz 2045 8 C 1 0.14292 -0.31948 -0.18642 -0.07811 2046 2047 2048=== DISTRIBUTION === 2049 2050 1(Si) 0.0045 2(Si) 0.0169 3(Si) 0.1849 4(Si) 0.2001 2051 5(C ) 0.2155 6(C ) 0.0839 7(C ) 0.1513 8(C ) 0.1429 2052 2053 2054== ANGULAR MOMENTUM POPULATIONS === 2055 2056 s p d f 2057 0.0000 1.0000 0.0000 0.0000 2058 2059 2060------------------------------------------------------------------------------ 2061 2062 2063*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) 2064 2065NO ATOM L POPULATION 2066 s 2067 1 Si 0 0.00000 0.00000 2068 px py pz 2069 1 Si 1 0.03330 -0.17627 0.04424 0.01630 2070 s 2071 2 Si 0 0.00000 0.00000 2072 px py pz 2073 2 Si 1 0.15704 0.12548 0.37553 -0.01630 2074 s 2075 3 Si 0 0.00000 0.00000 2076 px py pz 2077 3 Si 1 0.03083 -0.12548 -0.04425 -0.11459 2078 s 2079 4 Si 0 0.00000 0.00000 2080 px py pz 2081 4 Si 1 0.18522 0.17627 -0.37553 0.11459 2082 s 2083 5 C 0 0.00000 0.00001 2084 px py pz 2085 5 C 1 0.18642 -0.19428 -0.04840 0.38254 2086 s 2087 6 C 0 0.00000 -0.00001 2088 px py pz 2089 6 C 1 0.25640 -0.31307 0.10979 -0.38254 2090 s 2091 7 C 0 0.00000 0.00000 2092 px py pz 2093 7 C 1 0.10067 0.31307 0.04840 -0.01785 2094 s 2095 8 C 0 0.00000 0.00000 2096 px py pz 2097 8 C 1 0.05011 0.19427 -0.10979 0.01785 2098 2099 2100=== DISTRIBUTION === 2101 2102 1(Si) 0.0333 2(Si) 0.1570 3(Si) 0.0308 4(Si) 0.1852 2103 5(C ) 0.1864 6(C ) 0.2564 7(C ) 0.1007 8(C ) 0.0501 2104 2105 2106== ANGULAR MOMENTUM POPULATIONS === 2107 2108 s p d f 2109 0.0000 1.0000 0.0000 0.0000 2110 2111 2112------------------------------------------------------------------------------ 2113 2114 2115*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56048E-01 ( 1.525eV) 2116 2117NO ATOM L POPULATION 2118 s 2119 1 Si 0 0.19870 -0.44576 2120 px py pz 2121 1 Si 1 0.00000 0.00000 0.00000 0.00000 2122 s 2123 2 Si 0 0.03955 0.19887 2124 px py pz 2125 2 Si 1 0.00000 0.00000 0.00000 0.00000 2126 s 2127 3 Si 0 0.02041 0.14287 2128 px py pz 2129 3 Si 1 0.00000 0.00000 0.00000 0.00000 2130 s 2131 4 Si 0 0.01081 0.10399 2132 px py pz 2133 4 Si 1 0.00000 0.00000 0.00000 0.00000 2134 s 2135 5 C 0 0.00000 -0.00001 2136 px py pz 2137 5 C 1 0.18263 -0.28135 -0.24934 -0.20324 2138 s 2139 6 C 0 0.00000 -0.00001 2140 px py pz 2141 6 C 1 0.18263 0.28135 0.24934 -0.20324 2142 s 2143 7 C 0 0.00000 -0.00001 2144 px py pz 2145 7 C 1 0.18263 0.28135 -0.24934 0.20324 2146 s 2147 8 C 0 0.00000 0.00000 2148 px py pz 2149 8 C 1 0.18263 -0.28135 0.24934 0.20324 2150 2151 2152=== DISTRIBUTION === 2153 2154 1(Si) 0.1987 2(Si) 0.0396 3(Si) 0.0204 4(Si) 0.0108 2155 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 2156 2157 2158== ANGULAR MOMENTUM POPULATIONS === 2159 2160 s p d f 2161 0.2695 0.7305 0.0000 0.0000 2162 2163 2164------------------------------------------------------------------------------ 2165 2166 2167*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56047E-01 ( 1.525eV) 2168 2169NO ATOM L POPULATION 2170 s 2171 1 Si 0 0.00185 -0.04299 2172 px py pz 2173 1 Si 1 0.00000 0.00000 0.00000 0.00000 2174 s 2175 2 Si 0 0.14826 -0.38504 2176 px py pz 2177 2 Si 1 0.00000 0.00000 0.00000 0.00000 2178 s 2179 3 Si 0 0.11013 0.33186 2180 px py pz 2181 3 Si 1 0.00000 0.00000 0.00000 0.00000 2182 s 2183 4 Si 0 0.00925 0.09617 2184 px py pz 2185 4 Si 1 0.00000 0.00000 0.00000 0.00000 2186 s 2187 5 C 0 0.00000 0.00000 2188 px py pz 2189 5 C 1 0.18263 0.04378 0.23781 -0.35236 2190 s 2191 6 C 0 0.00000 0.00000 2192 px py pz 2193 6 C 1 0.18263 -0.04378 -0.23781 -0.35236 2194 s 2195 7 C 0 0.00000 0.00000 2196 px py pz 2197 7 C 1 0.18263 -0.04378 0.23781 0.35236 2198 s 2199 8 C 0 0.00000 0.00000 2200 px py pz 2201 8 C 1 0.18263 0.04378 -0.23781 0.35236 2202 2203 2204=== DISTRIBUTION === 2205 2206 1(Si) 0.0018 2(Si) 0.1483 3(Si) 0.1101 4(Si) 0.0092 2207 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 2208 2209 2210== ANGULAR MOMENTUM POPULATIONS === 2211 2212 s p d f 2213 0.2695 0.7305 0.0000 0.0000 2214 2215 2216------------------------------------------------------------------------------ 2217 2218 2219*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56046E-01 ( 1.525eV) 2220 2221NO ATOM L POPULATION 2222 s 2223 1 Si 0 0.00157 -0.03956 2224 px py pz 2225 1 Si 1 0.00000 0.00000 0.00000 0.00000 2226 s 2227 2 Si 0 0.01430 -0.11959 2228 px py pz 2229 2 Si 1 0.00000 0.00000 0.00000 0.00000 2230 s 2231 3 Si 0 0.07157 -0.26753 2232 px py pz 2233 3 Si 1 0.00000 0.00000 0.00000 0.00000 2234 s 2235 4 Si 0 0.18205 0.42667 2236 px py pz 2237 4 Si 1 0.00000 0.00000 0.00000 0.00000 2238 s 2239 5 C 0 0.00000 0.00000 2240 px py pz 2241 5 C 1 0.18263 0.31868 -0.25280 -0.13102 2242 s 2243 6 C 0 0.00000 0.00000 2244 px py pz 2245 6 C 1 0.18263 -0.31868 0.25280 -0.13102 2246 s 2247 7 C 0 0.00000 0.00000 2248 px py pz 2249 7 C 1 0.18263 -0.31868 -0.25280 0.13102 2250 s 2251 8 C 0 0.00000 0.00000 2252 px py pz 2253 8 C 1 0.18263 0.31868 0.25280 0.13102 2254 2255 2256=== DISTRIBUTION === 2257 2258 1(Si) 0.0016 2(Si) 0.0143 3(Si) 0.0716 4(Si) 0.1820 2259 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 2260 2261 2262== ANGULAR MOMENTUM POPULATIONS === 2263 2264 s p d f 2265 0.2695 0.7305 0.0000 0.0000 2266 2267 2268------------------------------------------------------------------------------ 2269 2270 2271*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25705E-01 ( -0.699eV) 2272 2273NO ATOM L POPULATION 2274 s 2275 1 Si 0 0.00000 0.00000 2276 px py pz 2277 1 Si 1 0.17134 -0.28555 0.29716 -0.03875 2278 s 2279 2 Si 0 0.00000 0.00000 2280 px py pz 2281 2 Si 1 0.17135 0.28555 -0.29716 -0.03875 2282 s 2283 3 Si 0 0.00000 0.00000 2284 px py pz 2285 3 Si 1 0.17135 0.28555 0.29716 0.03875 2286 s 2287 4 Si 0 0.00000 0.00000 2288 px py pz 2289 4 Si 1 0.17135 -0.28556 -0.29716 0.03875 2290 s 2291 5 C 0 0.00034 0.01839 2292 px py pz 2293 5 C 1 0.00000 0.00000 0.00000 0.00000 2294 s 2295 6 C 0 0.00116 0.03412 2296 px py pz 2297 6 C 1 0.00000 0.00000 0.00000 0.00000 2298 s 2299 7 C 0 0.17728 -0.42105 2300 px py pz 2301 7 C 1 0.00000 0.00000 0.00000 -0.00001 2302 s 2303 8 C 0 0.13583 0.36855 2304 px py pz 2305 8 C 1 0.00000 0.00000 0.00000 0.00001 2306 2307 2308=== DISTRIBUTION === 2309 2310 1(Si) 0.1713 2(Si) 0.1713 3(Si) 0.1713 4(Si) 0.1714 2311 5(C ) 0.0003 6(C ) 0.0012 7(C ) 0.1773 8(C ) 0.1358 2312 2313 2314== ANGULAR MOMENTUM POPULATIONS === 2315 2316 s p d f 2317 0.3146 0.6854 0.0000 0.0000 2318 2319 2320------------------------------------------------------------------------------ 2321 2322 2323*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25705E-01 ( -0.699eV) 2324 2325NO ATOM L POPULATION 2326 s 2327 1 Si 0 0.00000 0.00000 2328 px py pz 2329 1 Si 1 0.17134 -0.09801 -0.04203 0.39996 2330 s 2331 2 Si 0 0.00000 0.00000 2332 px py pz 2333 2 Si 1 0.17135 0.09801 0.04203 0.39997 2334 s 2335 3 Si 0 0.00000 0.00000 2336 px py pz 2337 3 Si 1 0.17135 0.09801 -0.04203 -0.39997 2338 s 2339 4 Si 0 0.00000 0.00000 2340 px py pz 2341 4 Si 1 0.17135 -0.09801 0.04203 -0.39997 2342 s 2343 5 C 0 0.03101 -0.17610 2344 px py pz 2345 5 C 1 0.00000 0.00000 0.00000 0.00000 2346 s 2347 6 C 0 0.13386 -0.36586 2348 px py pz 2349 6 C 1 0.00000 0.00000 -0.00001 0.00000 2350 s 2351 7 C 0 0.05432 0.23306 2352 px py pz 2353 7 C 1 0.00000 0.00000 0.00000 0.00000 2354 s 2355 8 C 0 0.09543 0.30891 2356 px py pz 2357 8 C 1 0.00000 0.00000 0.00000 0.00000 2358 2359 2360=== DISTRIBUTION === 2361 2362 1(Si) 0.1713 2(Si) 0.1713 3(Si) 0.1713 4(Si) 0.1713 2363 5(C ) 0.0310 6(C ) 0.1339 7(C ) 0.0543 8(C ) 0.0954 2364 2365 2366== ANGULAR MOMENTUM POPULATIONS === 2367 2368 s p d f 2369 0.3146 0.6854 0.0000 0.0000 2370 2371 2372------------------------------------------------------------------------------ 2373 2374 2375*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25705E-01 ( -0.699eV) 2376 2377NO ATOM L POPULATION 2378 s 2379 1 Si 0 0.00000 0.00000 2380 px py pz 2381 1 Si 1 0.17134 -0.28319 -0.28509 -0.09935 2382 s 2383 2 Si 0 0.00000 0.00000 2384 px py pz 2385 2 Si 1 0.17135 0.28320 0.28509 -0.09936 2386 s 2387 3 Si 0 0.00000 0.00000 2388 px py pz 2389 3 Si 1 0.17135 0.28320 -0.28509 0.09935 2390 s 2391 4 Si 0 0.00000 0.00000 2392 px py pz 2393 4 Si 1 0.17135 -0.28320 0.28509 0.09936 2394 s 2395 5 C 0 0.20461 0.45234 2396 px py pz 2397 5 C 1 0.00000 0.00000 -0.00001 -0.00001 2398 s 2399 6 C 0 0.10094 -0.31771 2400 px py pz 2401 6 C 1 0.00000 0.00000 0.00000 0.00001 2402 s 2403 7 C 0 0.00436 -0.06603 2404 px py pz 2405 7 C 1 0.00000 0.00000 0.00000 0.00000 2406 s 2407 8 C 0 0.00471 -0.06860 2408 px py pz 2409 8 C 1 0.00000 0.00000 0.00000 0.00000 2410 2411 2412=== DISTRIBUTION === 2413 2414 1(Si) 0.1713 2(Si) 0.1713 3(Si) 0.1713 4(Si) 0.1714 2415 5(C ) 0.2046 6(C ) 0.1009 7(C ) 0.0044 8(C ) 0.0047 2416 2417 2418== ANGULAR MOMENTUM POPULATIONS === 2419 2420 s p d f 2421 0.3146 0.6854 0.0000 0.0000 2422 2423 2424------------------------------------------------------------------------------ 2425 2426 2427*** ORBITAL= 16*** SPIN=BOTH SUM= 0.34619E+01 E=-0.21685E+00 ( -5.901eV) 2428 2429NO ATOM L POPULATION 2430 s 2431 1 Si 0 0.15164 0.38941 2432 px py pz 2433 1 Si 1 0.00000 0.00000 0.00000 0.00000 2434 s 2435 2 Si 0 0.15164 0.38941 2436 px py pz 2437 2 Si 1 0.00000 0.00000 0.00000 0.00000 2438 s 2439 3 Si 0 0.15164 0.38941 2440 px py pz 2441 3 Si 1 0.00000 0.00000 0.00000 0.00000 2442 s 2443 4 Si 0 0.15164 0.38942 2444 px py pz 2445 4 Si 1 0.00000 0.00000 0.00000 0.00000 2446 s 2447 5 C 0 0.09836 0.31362 2448 px py pz 2449 5 C 1 0.00000 0.00000 0.00000 0.00000 2450 s 2451 6 C 0 0.09836 0.31362 2452 px py pz 2453 6 C 1 0.00000 0.00000 0.00000 0.00000 2454 s 2455 7 C 0 0.09836 0.31362 2456 px py pz 2457 7 C 1 0.00000 0.00000 0.00000 0.00000 2458 s 2459 8 C 0 0.09836 0.31362 2460 px py pz 2461 8 C 1 0.00000 0.00000 0.00000 0.00000 2462 2463 2464=== DISTRIBUTION === 2465 2466 1(Si) 0.1516 2(Si) 0.1516 3(Si) 0.1516 4(Si) 0.1516 2467 5(C ) 0.0984 6(C ) 0.0984 7(C ) 0.0984 8(C ) 0.0984 2468 2469 2470== ANGULAR MOMENTUM POPULATIONS === 2471 2472 s p d f 2473 1.0000 0.0000 0.0000 0.0000 2474 2475 2476 ======================================== 2477 | POPULATION ANALYSIS ON EACH ATOM | 2478 ======================================== 2479 2480 2481NO ATOM SPIN TOTAL s p d f 2482 1 Si UP 1.51936 0.35376 1.16560 2483 1 Si DOWN 1.51936 0.35376 1.16560 2484 2 Si UP 1.51936 0.35375 1.16561 2485 2 Si DOWN 1.51936 0.35375 1.16561 2486 3 Si UP 1.51936 0.35375 1.16561 2487 3 Si DOWN 1.51936 0.35375 1.16561 2488 4 Si UP 1.51938 0.35375 1.16563 2489 4 Si DOWN 1.51938 0.35375 1.16563 2490 5 C UP 2.48063 0.33432 2.14632 2491 5 C DOWN 2.48063 0.33432 2.14632 2492 6 C UP 2.48064 0.33432 2.14632 2493 6 C DOWN 2.48064 0.33432 2.14632 2494 7 C UP 2.48064 0.33432 2.14632 2495 7 C DOWN 2.48064 0.33432 2.14632 2496 8 C UP 2.48064 0.33432 2.14632 2497 8 C DOWN 2.48064 0.33432 2.14632 2498 2499 2500 2501=== TOTAL ANGULAR MOMENTUM POPULATION === 2502 2503 SPIN s p d f 2504 UP 17.20% 82.80% 0.00% 0.00% 2505 UP 17.20% 82.80% 0.00% 0.00% 2506 TOTAL 17.20% 82.80% 0.00% 0.00% 2507 2508 output psi filename:./SiC.stress.movecs 2509 2510 ----------------- 2511 cputime in seconds 2512 prologue : 1.25939099991228 2513 main loop : 3.81656100007240 2514 epilogue : 0.219876999966800 2515 total : 5.29582899995148 2516 cputime/step: 0.318046750006033 ( 12 evalulations, 2517 5 line searches) 2518 2519 ------------------------------- 2520 Time spent doing: 2521 FFTs : 0.255402000038885 2.12835000032404D-002 2522 dot products : 0.183630002196878 1.53025001830732D-002 2523 geodesic : 8.91870001796633D-002 7.43225001497194D-003 2524 exchange correlation : 3.40720003005117D-002 2.83933335837598D-003 2525 local pseudopotentials : 5.63399994280189D-003 4.69499995233491D-004 2526 non-local pseudopotentials : 0.238810000359081 1.99008333632567D-002 2527 hartree potentials : 2.54200003109872D-003 2.11833335924894D-004 2528 structure factors : 9.57889981800690D-002 7.98241651500575D-003 2529 masking and packing : 0.135839999886230 1.13199999905191D-002 2530 2531 >>> JOB COMPLETED AT Thu May 13 09:23:42 2004 <<< 2532 2533 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 2534 2535@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2536@ ---- ---------------- -------- -------- -------- -------- -------- -------- 2537@ 0 -38.35357047 0.0D+00 0.02047 0.00617 0.00000 0.00000 27.7 2538 ok ok 2539 2540 2541 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 2542 **************************************************** 2543 * * 2544 * NWPW PSPW Calculation * 2545 * * 2546 * [ (Grassman/Stiefel manifold implementation) ] * 2547 * * 2548 * [ NorthWest Chemistry implementation ] * 2549 * * 2550 * version #5.10 06/12/02 * 2551 * * 2552 * This code was developed by Eric J. Bylaska, * 2553 * and was based upon algorithms and code * 2554 * developed by the group of Prof. John H. Weare * 2555 * * 2556 **************************************************** 2557 >>> JOB STARTED AT Thu May 13 09:23:42 2004 <<< 2558 ================ input data ======================== 2559 2560 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 2561 pseudopotential is not correctly formatted:Si.vpp 2562 2563 Generated formatted_filename: ./Si.vpp 2564 2565 pseudopotential is not correctly formatted:C.vpp 2566 2567 Generated formatted_filename: ./C.vpp 2568 2569 Error reading psi - bad unitcell 2570 - Ignored if the following parameter is set 2571 - set nwpw:psi_nolattice .true. 2572 2573 input psi filename:./SiC.stress.movecs 2574 2575 number of processors used: 1 2576 parallel mapping : slab 2577 2578 options: 2579 boundary conditions = periodic (version3) 2580 electron spin = restricted 2581 exchange-correlation = Vosko et al parameterization 2582 2583 elements involved in the cluster: 2584 1: Si core charge: 4.0 lmax= 2 2585 comment : Hamann pseudopotential 2586 pseudpotential type : 0 2587 highest angular component : 2 2588 local potential used : 2 2589 number of non-local projections: 4 2590 cutoff = 1.059 1.286 1.286 2591 2592 2: C core charge: 4.0 lmax= 2 2593 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 2594 pseudpotential type : 0 2595 highest angular component : 2 2596 local potential used : 2 2597 number of non-local projections: 4 2598 cutoff = 0.800 0.850 0.850 2599 2600 2601 total charge: 0 2602 2603 atomic composition: 2604 Si: 4 C : 4 2605 2606 number of active electrons: spin up= 16 down= 16 (fourier space) 2607 number of active orbitals : spin up= 16 down= 16 (fourier space) 2608 2609 supercell: 2610 cell_name: cell_default 2611 lattice: a1=< 8.236 0.000 0.000 > 2612 a2=< 0.000 8.236 0.000 > 2613 a3=< 0.000 0.000 8.236 > 2614 reciprocal: b1=< 0.763 0.000 0.000 > 2615 b2=< 0.000 0.763 0.000 > 2616 b3=< 0.000 0.000 0.763 > 2617 lattice: a= 8.236 b= 8.236 c= 8.236 2618 alpha= 90.000 beta= 90.000 gamma= 90.000 2619 omega= 558.7 2620 2621 density cutoff= 18.624 fft= 16x 16x 16( 1052 waves 1052 per task) 2622 wavefnc cutoff= 18.624 fft= 16x 16x 16( 1052 waves 1052 per task) 2623 ewald summation: cut radius= 2.62 and 8 2624 madelung= 1.76011888 2625 2626 technical parameters: 2627 time step= 5.80 ficticious mass= 400000.0 2628 tolerance=.100E-08 (energy) 0.100E-08 (density) 2629 2630 2631 2632 2633 2634== Energy Calculation == 2635 2636 2637 ============ Grassmann lmbfgs iteration ============ 2638 >>> ITERATION STARTED AT Thu May 13 09:23:44 2004 <<< 2639 iter. Energy DeltaE DeltaRho 2640 ------------------------------------------------------ 2641 10 -0.3835560029E+02 -0.27174E-05 0.11269E-03 2642 20 -0.3835560404E+02 -0.43066E-07 0.34301E-07 2643 30 -0.3835560408E+02 -0.63854E-09 0.30712E-09 2644 *** tolerance ok. iteration terminated 2645 >>> ITERATION ENDED AT Thu May 13 09:23:48 2004 <<< 2646 2647 2648== Summary Of Results == 2649 2650 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 2651 2652 total energy : -0.3835560408E+02 ( -0.47945E+01/ion) 2653 total orbital energy: 0.4794051128E+01 ( 0.29963E+00/electron) 2654 hartree energy : 0.5055041468E+01 ( 0.31594E+00/electron) 2655 exc-corr energy : -0.1225758575E+02 ( -0.76610E+00/electron) 2656 ion-ion energy : -0.4185922680E+02 ( -0.52324E+01/ion) 2657 2658 K.S. kinetic energy : 0.2408360691E+02 ( 0.15052E+01/electron) 2659 K.S. V_l energy : -0.1597901758E+02 ( -0.99869E+00/electron) 2660 K.S. V_nl energy : 0.2601577672E+01 ( 0.16260E+00/electron) 2661 K.S. V_Hart energy : 0.1011008294E+02 ( 0.63188E+00/electron) 2662 K.S. V_xc energy : -0.1602219881E+02 ( -0.10014E+01/electron) 2663 Virial Coefficient : -0.8009413148E+00 2664 2665 orbital energies: 2666 0.3590005E+00 ( 9.769eV) 2667 0.3590004E+00 ( 9.769eV) 2668 0.3590004E+00 ( 9.769eV) 2669 0.2355407E+00 ( 6.409eV) 2670 0.2355403E+00 ( 6.409eV) 2671 0.2355402E+00 ( 6.409eV) 2672 0.2355390E+00 ( 6.409eV) 2673 0.2355388E+00 ( 6.409eV) 2674 0.2355384E+00 ( 6.409eV) 2675 0.6103719E-01 ( 1.661eV) 2676 0.6103700E-01 ( 1.661eV) 2677 0.6103652E-01 ( 1.661eV) 2678 -0.2064314E-01 ( -0.562eV) 2679 -0.2064315E-01 ( -0.562eV) 2680 -0.2064315E-01 ( -0.562eV) 2681 -0.2143945E+00 ( -5.834eV) 2682 2683 Total PSPW energy : -0.3835560408E+02 2684 2685 2686=== Spin Contamination === 2687 2688 <Sexact^2> = 0.00000000000000D+000 2689 <S^2> = 0.00000000000000D+000 2690 2691 2692 2693== Center of Charge == 2694 2695spin up ( 0.0000, 0.0000, 0.0000 ) 2696spin down ( 0.0000, 0.0000, 0.0000 ) 2697 total ( 0.0000, 0.0000, 0.0000 ) 2698ionic ( 0.0000, 0.0000, 0.0000 ) 2699crystal ( 0.0000, 0.0000, 0.0000 ) 2700 2701 2702== Crystal Dipole == 2703 2704mu = ( 0.0000, 0.0000, 0.0000 ) au 2705|mu| = 0.0000 au, 0.0001 Debye 2706 2707 2708== Molecular Dipole wrt Center of Mass == 2709 2710mu = ( 0.0000, 0.0000, 0.0000 ) au 2711|mu| = 0.0000 au, 0.0001 Debye 2712 atomic orbitals are not correctly formatted:Si.aorb 2713 2714 Generated formatted atomic orbitals, filename: ./Si.aorb 2715 2716 atomic orbitals are not correctly formatted:C.aorb 2717 2718 Generated formatted atomic orbitals, filename: ./C.aorb 2719 2720 2721 2722 2723 ************************************************************* 2724 ** ** 2725 ** PSPW Mulliken analysis ** 2726 ** ** 2727 ** Population analysis algorithm devloped by Ryoichi Kawai ** 2728 ** ** 2729 ** Thu May 13 09:23 ** 2730 ** ** 2731 ************************************************************* 2732 2733 2734== XYZ OUTPUT == 2735 2736 2737 8 2738 2739Si -2.179166 -2.179166 -2.179167 2740Si 0.000000 0.000000 2.179167 2741Si 0.000000 2.179166 -0.000001 2742Si 2.179166 0.000000 0.000001 2743C -1.089594 -1.089580 -1.089596 2744C 1.089596 1.089582 -1.089598 2745C 1.089577 -1.089606 1.089595 2746C -1.089580 1.089605 1.089599 2747 2748 2749 ===================================================== 2750 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 2751 ===================================================== 2752 2753 2754== Using pseudoatomic orbital expansion == 2755 2756 2757------------------------------------------------------------------------------ 2758 2759 2760*** ORBITAL= 1*** SPIN=BOTH SUM= 0.70133E+00 E= 0.35900E+00 ( 9.769eV) 2761 2762NO ATOM L POPULATION 2763 s 2764 1 Si 0 0.00000 0.00000 2765 px py pz 2766 1 Si 1 0.01365 0.07324 -0.06143 0.06716 2767 s 2768 2 Si 0 0.00000 0.00000 2769 px py pz 2770 2 Si 1 0.01365 0.07322 -0.06150 0.06716 2771 s 2772 3 Si 0 0.00000 0.00000 2773 px py pz 2774 3 Si 1 0.01365 0.07322 -0.06144 0.06720 2775 s 2776 4 Si 0 0.00000 0.00000 2777 px py pz 2778 4 Si 1 0.01366 0.07325 -0.06150 0.06720 2779 s 2780 5 C 0 0.00000 0.00000 2781 px py pz 2782 5 C 1 0.23635 -0.30468 0.25574 -0.27950 2783 s 2784 6 C 0 0.00000 -0.00002 2785 px py pz 2786 6 C 1 0.23634 -0.30467 0.25573 -0.27949 2787 s 2788 7 C 0 0.00000 0.00002 2789 px py pz 2790 7 C 1 0.23634 -0.30467 0.25573 -0.27949 2791 s 2792 8 C 0 0.00000 0.00000 2793 px py pz 2794 8 C 1 0.23635 -0.30468 0.25573 -0.27950 2795 2796 2797=== DISTRIBUTION === 2798 2799 1(Si) 0.0136 2(Si) 0.0137 3(Si) 0.0137 4(Si) 0.0137 2800 5(C ) 0.2364 6(C ) 0.2363 7(C ) 0.2363 8(C ) 0.2363 2801 2802 2803== ANGULAR MOMENTUM POPULATIONS === 2804 2805 s p d f 2806 0.0000 1.0000 0.0000 0.0000 2807 2808 2809------------------------------------------------------------------------------ 2810 2811 2812*** ORBITAL= 2*** SPIN=BOTH SUM= 0.70133E+00 E= 0.35900E+00 ( 9.769eV) 2813 2814NO ATOM L POPULATION 2815 s 2816 1 Si 0 0.00000 0.00000 2817 px py pz 2818 1 Si 1 0.01365 -0.04791 -0.09931 -0.03859 2819 s 2820 2 Si 0 0.00000 0.00000 2821 px py pz 2822 2 Si 1 0.01366 -0.04799 -0.09933 -0.03860 2823 s 2824 3 Si 0 0.00000 0.00000 2825 px py pz 2826 3 Si 1 0.01366 -0.04798 -0.09932 -0.03862 2827 s 2828 4 Si 0 0.00000 0.00000 2829 px py pz 2830 4 Si 1 0.01366 -0.04792 -0.09933 -0.03862 2831 s 2832 5 C 0 0.00000 0.00002 2833 px py pz 2834 5 C 1 0.23634 0.19949 0.41322 0.16062 2835 s 2836 6 C 0 0.00000 -0.00001 2837 px py pz 2838 6 C 1 0.23635 0.19948 0.41322 0.16063 2839 s 2840 7 C 0 0.00000 -0.00001 2841 px py pz 2842 7 C 1 0.23634 0.19949 0.41322 0.16062 2843 s 2844 8 C 0 0.00000 0.00000 2845 px py pz 2846 8 C 1 0.23635 0.19949 0.41322 0.16063 2847 2848 2849=== DISTRIBUTION === 2850 2851 1(Si) 0.0136 2(Si) 0.0137 3(Si) 0.0137 4(Si) 0.0137 2852 5(C ) 0.2363 6(C ) 0.2363 7(C ) 0.2363 8(C ) 0.2364 2853 2854 2855== ANGULAR MOMENTUM POPULATIONS === 2856 2857 s p d f 2858 0.0000 1.0000 0.0000 0.0000 2859 2860 2861------------------------------------------------------------------------------ 2862 2863 2864*** ORBITAL= 3*** SPIN=BOTH SUM= 0.70133E+00 E= 0.35900E+00 ( 9.769eV) 2865 2866NO ATOM L POPULATION 2867 s 2868 1 Si 0 0.00000 0.00000 2869 px py pz 2870 1 Si 1 0.01365 -0.07741 0.00335 0.08744 2871 s 2872 2 Si 0 0.00000 0.00000 2873 px py pz 2874 2 Si 1 0.01365 -0.07741 0.00339 0.08745 2875 s 2876 3 Si 0 0.00000 0.00000 2877 px py pz 2878 3 Si 1 0.01366 -0.07741 0.00336 0.08749 2879 s 2880 4 Si 0 0.00000 0.00000 2881 px py pz 2882 4 Si 1 0.01366 -0.07742 0.00338 0.08749 2883 s 2884 5 C 0 0.00000 -0.00001 2885 px py pz 2886 5 C 1 0.23634 0.32206 -0.01402 -0.36390 2887 s 2888 6 C 0 0.00000 -0.00001 2889 px py pz 2890 6 C 1 0.23635 0.32206 -0.01403 -0.36390 2891 s 2892 7 C 0 0.00000 0.00001 2893 px py pz 2894 7 C 1 0.23635 0.32207 -0.01402 -0.36391 2895 s 2896 8 C 0 0.00000 0.00002 2897 px py pz 2898 8 C 1 0.23634 0.32205 -0.01402 -0.36390 2899 2900 2901=== DISTRIBUTION === 2902 2903 1(Si) 0.0136 2(Si) 0.0137 3(Si) 0.0137 4(Si) 0.0137 2904 5(C ) 0.2363 6(C ) 0.2363 7(C ) 0.2364 8(C ) 0.2363 2905 2906 2907== ANGULAR MOMENTUM POPULATIONS === 2908 2909 s p d f 2910 0.0000 1.0000 0.0000 0.0000 2911 2912 2913------------------------------------------------------------------------------ 2914 2915 2916*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13402E+01 E= 0.23554E+00 ( 6.409eV) 2917 2918NO ATOM L POPULATION 2919 s 2920 1 Si 0 0.00000 0.00000 2921 px py pz 2922 1 Si 1 0.06798 -0.23802 -0.10636 -0.00426 2923 s 2924 2 Si 0 0.00000 0.00000 2925 px py pz 2926 2 Si 1 0.13462 0.15006 -0.33478 0.00426 2927 s 2928 3 Si 0 0.00000 0.00000 2929 px py pz 2930 3 Si 1 0.03408 -0.15007 0.10635 0.01561 2931 s 2932 4 Si 0 0.00000 0.00000 2933 px py pz 2934 4 Si 1 0.16898 0.23802 0.33478 -0.01561 2935 s 2936 5 C 0 0.00000 0.00000 2937 px py pz 2938 5 C 1 0.08126 0.26012 0.06526 0.09663 2939 s 2940 6 C 0 0.00000 0.00000 2941 px py pz 2942 6 C 1 0.08603 0.27385 0.04121 -0.09663 2943 s 2944 7 C 0 0.00000 -0.00001 2945 px py pz 2946 7 C 1 0.21848 -0.27385 -0.06526 0.37313 2947 s 2948 8 C 0 0.00000 0.00001 2949 px py pz 2950 8 C 1 0.20858 -0.26011 -0.04120 -0.37313 2951 2952 2953=== DISTRIBUTION === 2954 2955 1(Si) 0.0680 2(Si) 0.1346 3(Si) 0.0341 4(Si) 0.1690 2956 5(C ) 0.0813 6(C ) 0.0860 7(C ) 0.2185 8(C ) 0.2086 2957 2958 2959== ANGULAR MOMENTUM POPULATIONS === 2960 2961 s p d f 2962 0.0000 1.0000 0.0000 0.0000 2963 2964 2965------------------------------------------------------------------------------ 2966 2967 2968*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13402E+01 E= 0.23554E+00 ( 6.409eV) 2969 2970NO ATOM L POPULATION 2971 s 2972 1 Si 0 0.00000 0.00000 2973 px py pz 2974 1 Si 1 0.05347 0.10260 -0.20714 0.00589 2975 s 2976 2 Si 0 0.00000 0.00000 2977 px py pz 2978 2 Si 1 0.11740 0.31220 0.14106 -0.00590 2979 s 2980 3 Si 0 0.00000 0.00000 2981 px py pz 2982 3 Si 1 0.17236 -0.31220 0.20715 0.17885 2983 s 2984 4 Si 0 0.00000 0.00000 2985 px py pz 2986 4 Si 1 0.06241 -0.10260 -0.14107 -0.17885 2987 s 2988 5 C 0 0.00000 0.00000 2989 px py pz 2990 5 C 1 0.14056 -0.07182 -0.14637 0.33760 2991 s 2992 6 C 0 0.00000 0.00000 2993 px py pz 2994 6 C 1 0.26355 0.15180 -0.35572 -0.33760 2995 s 2996 7 C 0 0.00000 0.00000 2997 px py pz 2998 7 C 1 0.05151 -0.15181 0.14637 -0.08389 2999 s 3000 8 C 0 0.00000 -0.00001 3001 px py pz 3002 8 C 1 0.13873 0.07182 0.35572 0.08389 3003 3004 3005=== DISTRIBUTION === 3006 3007 1(Si) 0.0535 2(Si) 0.1174 3(Si) 0.1724 4(Si) 0.0624 3008 5(C ) 0.1406 6(C ) 0.2636 7(C ) 0.0515 8(C ) 0.1387 3009 3010 3011== ANGULAR MOMENTUM POPULATIONS === 3012 3013 s p d f 3014 0.0000 1.0000 0.0000 0.0000 3015 3016 3017------------------------------------------------------------------------------ 3018 3019 3020*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13402E+01 E= 0.23554E+00 ( 6.409eV) 3021 3022NO ATOM L POPULATION 3023 s 3024 1 Si 0 0.00000 0.00000 3025 px py pz 3026 1 Si 1 0.01523 0.03067 -0.11951 0.00149 3027 s 3028 2 Si 0 0.00000 0.00000 3029 px py pz 3030 2 Si 1 0.01786 0.12307 0.05210 -0.00149 3031 s 3032 3 Si 0 0.00000 0.00000 3033 px py pz 3034 3 Si 1 0.19917 -0.12307 0.11951 -0.41200 3035 s 3036 4 Si 0 0.00000 0.00000 3037 px py pz 3038 4 Si 1 0.17339 -0.03067 -0.05211 0.41199 3039 s 3040 5 C 0 0.00000 0.00000 3041 px py pz 3042 5 C 1 0.22705 0.28924 -0.34329 0.15980 3043 s 3044 6 C 0 0.00000 0.00000 3045 px py pz 3046 6 C 1 0.09336 -0.20765 0.15721 -0.15979 3047 s 3048 7 C 0 0.00000 0.00001 3049 px py pz 3050 7 C 1 0.16327 0.20765 0.34330 -0.04794 3051 s 3052 8 C 0 0.00000 0.00000 3053 px py pz 3054 8 C 1 0.11067 -0.28924 -0.15720 0.04794 3055 3056 3057=== DISTRIBUTION === 3058 3059 1(Si) 0.0152 2(Si) 0.0179 3(Si) 0.1992 4(Si) 0.1734 3060 5(C ) 0.2270 6(C ) 0.0934 7(C ) 0.1633 8(C ) 0.1107 3061 3062 3063== ANGULAR MOMENTUM POPULATIONS === 3064 3065 s p d f 3066 0.0000 1.0000 0.0000 0.0000 3067 3068 3069------------------------------------------------------------------------------ 3070 3071 3072*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13402E+01 E= 0.23554E+00 ( 6.409eV) 3073 3074NO ATOM L POPULATION 3075 s 3076 1 Si 0 0.00000 0.00000 3077 px py pz 3078 1 Si 1 0.18369 0.17783 0.05612 0.38590 3079 s 3080 2 Si 0 0.00000 0.00000 3081 px py pz 3082 2 Si 1 0.16799 0.03616 -0.13332 -0.38589 3083 s 3084 3 Si 0 0.00000 0.00000 3085 px py pz 3086 3 Si 1 0.00452 -0.03616 -0.05611 -0.00770 3087 s 3088 4 Si 0 0.00000 0.00000 3089 px py pz 3090 4 Si 1 0.04945 -0.17782 0.13332 0.00770 3091 s 3092 5 C 0 0.00000 0.00000 3093 px py pz 3094 5 C 1 0.20856 -0.18216 -0.36772 -0.20039 3095 s 3096 6 C 0 0.00000 0.00000 3097 px py pz 3098 6 C 1 0.12794 0.27562 0.10870 0.20039 3099 s 3100 7 C 0 0.00000 0.00000 3101 px py pz 3102 7 C 1 0.21202 -0.27562 0.36772 0.02891 3103 s 3104 8 C 0 0.00000 0.00000 3105 px py pz 3106 8 C 1 0.04584 0.18216 -0.10871 -0.02891 3107 3108 3109=== DISTRIBUTION === 3110 3111 1(Si) 0.1837 2(Si) 0.1680 3(Si) 0.0045 4(Si) 0.0495 3112 5(C ) 0.2086 6(C ) 0.1279 7(C ) 0.2120 8(C ) 0.0458 3113 3114 3115== ANGULAR MOMENTUM POPULATIONS === 3116 3117 s p d f 3118 0.0000 1.0000 0.0000 0.0000 3119 3120 3121------------------------------------------------------------------------------ 3122 3123 3124*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13402E+01 E= 0.23554E+00 ( 6.409eV) 3125 3126NO ATOM L POPULATION 3127 s 3128 1 Si 0 0.00000 0.00000 3129 px py pz 3130 1 Si 1 0.15262 -0.27904 -0.15035 0.22836 3131 s 3132 2 Si 0 0.00000 0.00000 3133 px py pz 3134 2 Si 1 0.10212 -0.10940 0.19494 -0.22835 3135 s 3136 3 Si 0 0.00000 0.00000 3137 px py pz 3138 3 Si 1 0.03482 0.10941 0.15034 0.01564 3139 s 3140 4 Si 0 0.00000 0.00000 3141 px py pz 3142 4 Si 1 0.11610 0.27904 -0.19493 -0.01564 3143 s 3144 5 C 0 0.00000 0.00000 3145 px py pz 3146 5 C 1 0.13893 -0.17466 0.10636 0.31163 3147 s 3148 6 C 0 0.00000 -0.00001 3149 px py pz 3150 6 C 1 0.24406 0.12069 0.36384 -0.31164 3151 s 3152 7 C 0 0.00000 0.00000 3153 px py pz 3154 7 C 1 0.03718 -0.12069 -0.10635 -0.10631 3155 s 3156 8 C 0 0.00000 0.00000 3157 px py pz 3158 8 C 1 0.17418 0.17466 -0.36384 0.10630 3159 3160 3161=== DISTRIBUTION === 3162 3163 1(Si) 0.1526 2(Si) 0.1021 3(Si) 0.0348 4(Si) 0.1161 3164 5(C ) 0.1389 6(C ) 0.2441 7(C ) 0.0372 8(C ) 0.1742 3165 3166 3167== ANGULAR MOMENTUM POPULATIONS === 3168 3169 s p d f 3170 0.0000 1.0000 0.0000 0.0000 3171 3172 3173------------------------------------------------------------------------------ 3174 3175 3176*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13402E+01 E= 0.23554E+00 ( 6.409eV) 3177 3178NO ATOM L POPULATION 3179 s 3180 1 Si 0 0.00000 0.00000 3181 px py pz 3182 1 Si 1 0.13550 -0.15882 0.32950 0.04135 3183 s 3184 2 Si 0 0.00000 0.00000 3185 px py pz 3186 2 Si 1 0.06848 0.23327 0.11117 -0.04135 3187 s 3188 3 Si 0 0.00000 0.00000 3189 px py pz 3190 3 Si 1 0.16353 -0.23326 -0.32950 -0.02351 3191 s 3192 4 Si 0 0.00000 0.00000 3193 px py pz 3194 4 Si 1 0.03813 0.15880 -0.11118 0.02351 3195 s 3196 5 C 0 0.00000 0.00000 3197 px py pz 3198 5 C 1 0.09517 -0.27750 -0.08432 0.10516 3199 s 3200 6 C 0 0.00000 0.00000 3201 px py pz 3202 6 C 1 0.07658 -0.25591 -0.00581 -0.10516 3203 s 3204 7 C 0 0.00000 0.00000 3205 px py pz 3206 7 C 1 0.20908 0.25591 0.08432 0.36943 3207 s 3208 8 C 0 0.00000 0.00000 3209 px py pz 3210 8 C 1 0.21352 0.27750 0.00581 -0.36943 3211 3212 3213=== DISTRIBUTION === 3214 3215 1(Si) 0.1355 2(Si) 0.0685 3(Si) 0.1635 4(Si) 0.0381 3216 5(C ) 0.0952 6(C ) 0.0766 7(C ) 0.2091 8(C ) 0.2135 3217 3218 3219== ANGULAR MOMENTUM POPULATIONS === 3220 3221 s p d f 3222 0.0000 1.0000 0.0000 0.0000 3223 3224 3225------------------------------------------------------------------------------ 3226 3227 3228*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18333E+01 E= 0.61037E-01 ( 1.661eV) 3229 3230NO ATOM L POPULATION 3231 s 3232 1 Si 0 0.00107 -0.03268 3233 px py pz 3234 1 Si 1 0.00000 0.00000 0.00000 0.00002 3235 s 3236 2 Si 0 0.01201 -0.10957 3237 px py pz 3238 2 Si 1 0.00000 0.00000 0.00000 0.00002 3239 s 3240 3 Si 0 0.07646 -0.27651 3241 px py pz 3242 3 Si 1 0.00000 0.00000 0.00000 -0.00001 3243 s 3244 4 Si 0 0.17536 0.41876 3245 px py pz 3246 4 Si 1 0.00000 0.00000 0.00000 -0.00001 3247 s 3248 5 C 0 0.00000 -0.00001 3249 px py pz 3250 5 C 1 0.18378 0.32158 -0.25754 -0.11849 3251 s 3252 6 C 0 0.00000 -0.00001 3253 px py pz 3254 6 C 1 0.18378 -0.32158 0.25754 -0.11849 3255 s 3256 7 C 0 0.00000 0.00000 3257 px py pz 3258 7 C 1 0.18378 -0.32158 -0.25754 0.11849 3259 s 3260 8 C 0 0.00000 0.00000 3261 px py pz 3262 8 C 1 0.18378 0.32158 0.25754 0.11849 3263 3264 3265=== DISTRIBUTION === 3266 3267 1(Si) 0.0011 2(Si) 0.0120 3(Si) 0.0765 4(Si) 0.1754 3268 5(C ) 0.1838 6(C ) 0.1838 7(C ) 0.1838 8(C ) 0.1838 3269 3270 3271== ANGULAR MOMENTUM POPULATIONS === 3272 3273 s p d f 3274 0.2649 0.7351 0.0000 0.0000 3275 3276 3277------------------------------------------------------------------------------ 3278 3279 3280*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18333E+01 E= 0.61037E-01 ( 1.661eV) 3281 3282NO ATOM L POPULATION 3283 s 3284 1 Si 0 0.00170 0.04118 3285 px py pz 3286 1 Si 1 0.00000 0.00000 0.00000 0.00001 3287 s 3288 2 Si 0 0.14916 0.38622 3289 px py pz 3290 2 Si 1 0.00000 0.00000 0.00000 0.00001 3291 s 3292 3 Si 0 0.10254 -0.32022 3293 px py pz 3294 3 Si 1 0.00000 0.00000 0.00000 0.00000 3295 s 3296 4 Si 0 0.01149 -0.10717 3297 px py pz 3298 4 Si 1 0.00000 0.00000 0.00000 -0.00001 3299 s 3300 5 C 0 0.00000 0.00000 3301 px py pz 3302 5 C 1 0.18378 -0.05497 -0.23243 0.35600 3303 s 3304 6 C 0 0.00000 0.00000 3305 px py pz 3306 6 C 1 0.18378 0.05497 0.23243 0.35600 3307 s 3308 7 C 0 0.00000 0.00001 3309 px py pz 3310 7 C 1 0.18378 0.05497 -0.23243 -0.35600 3311 s 3312 8 C 0 0.00000 0.00000 3313 px py pz 3314 8 C 1 0.18378 -0.05497 0.23243 -0.35600 3315 3316 3317=== DISTRIBUTION === 3318 3319 1(Si) 0.0017 2(Si) 0.1492 3(Si) 0.1025 4(Si) 0.0115 3320 5(C ) 0.1838 6(C ) 0.1838 7(C ) 0.1838 8(C ) 0.1838 3321 3322 3323== ANGULAR MOMENTUM POPULATIONS === 3324 3325 s p d f 3326 0.2649 0.7351 0.0000 0.0000 3327 3328 3329------------------------------------------------------------------------------ 3330 3331 3332*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18333E+01 E= 0.61037E-01 ( 1.661eV) 3333 3334NO ATOM L POPULATION 3335 s 3336 1 Si 0 0.19590 0.44261 3337 px py pz 3338 1 Si 1 0.00000 0.00000 0.00000 0.00000 3339 s 3340 2 Si 0 0.03750 -0.19364 3341 px py pz 3342 2 Si 1 0.00000 0.00000 0.00000 0.00000 3343 s 3344 3 Si 0 0.01967 -0.14024 3345 px py pz 3346 3 Si 1 0.00000 0.00000 0.00000 0.00000 3347 s 3348 4 Si 0 0.01182 -0.10872 3349 px py pz 3350 4 Si 1 0.00000 0.00000 0.00000 0.00000 3351 s 3352 5 C 0 0.00000 0.00001 3353 px py pz 3354 5 C 1 0.18378 0.27810 0.25185 0.20738 3355 s 3356 6 C 0 0.00000 0.00001 3357 px py pz 3358 6 C 1 0.18378 -0.27811 -0.25185 0.20738 3359 s 3360 7 C 0 0.00000 0.00001 3361 px py pz 3362 7 C 1 0.18378 -0.27811 0.25185 -0.20738 3363 s 3364 8 C 0 0.00000 0.00000 3365 px py pz 3366 8 C 1 0.18378 0.27811 -0.25185 -0.20738 3367 3368 3369=== DISTRIBUTION === 3370 3371 1(Si) 0.1959 2(Si) 0.0375 3(Si) 0.0197 4(Si) 0.0118 3372 5(C ) 0.1838 6(C ) 0.1838 7(C ) 0.1838 8(C ) 0.1838 3373 3374 3375== ANGULAR MOMENTUM POPULATIONS === 3376 3377 s p d f 3378 0.2649 0.7351 0.0000 0.0000 3379 3380 3381------------------------------------------------------------------------------ 3382 3383 3384*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25382E+01 E=-0.20643E-01 ( -0.562eV) 3385 3386NO ATOM L POPULATION 3387 s 3388 1 Si 0 0.00000 0.00000 3389 px py pz 3390 1 Si 1 0.17211 0.31081 0.26010 0.08862 3391 s 3392 2 Si 0 0.00000 0.00000 3393 px py pz 3394 2 Si 1 0.17211 -0.31081 -0.26010 0.08862 3395 s 3396 3 Si 0 0.00000 0.00000 3397 px py pz 3398 3 Si 1 0.17211 -0.31081 0.26010 -0.08862 3399 s 3400 4 Si 0 0.00000 0.00000 3401 px py pz 3402 4 Si 1 0.17211 0.31081 -0.26010 -0.08862 3403 s 3404 5 C 0 0.19686 -0.44369 3405 px py pz 3406 5 C 1 0.00000 0.00000 0.00000 0.00001 3407 s 3408 6 C 0 0.10527 0.32445 3409 px py pz 3410 6 C 1 0.00000 0.00000 0.00000 0.00000 3411 s 3412 7 C 0 0.00879 0.09373 3413 px py pz 3414 7 C 1 0.00000 0.00000 0.00001 0.00000 3415 s 3416 8 C 0 0.00065 0.02551 3417 px py pz 3418 8 C 1 0.00000 0.00000 0.00000 0.00000 3419 3420 3421=== DISTRIBUTION === 3422 3423 1(Si) 0.1721 2(Si) 0.1721 3(Si) 0.1721 4(Si) 0.1721 3424 5(C ) 0.1969 6(C ) 0.1053 7(C ) 0.0088 8(C ) 0.0007 3425 3426 3427== ANGULAR MOMENTUM POPULATIONS === 3428 3429 s p d f 3430 0.3116 0.6884 0.0000 0.0000 3431 3432 3433------------------------------------------------------------------------------ 3434 3435 3436*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25382E+01 E=-0.20643E-01 ( -0.562eV) 3437 3438NO ATOM L POPULATION 3439 s 3440 1 Si 0 0.00000 0.00000 3441 px py pz 3442 1 Si 1 0.17211 -0.17497 0.08417 0.36662 3443 s 3444 2 Si 0 0.00000 0.00000 3445 px py pz 3446 2 Si 1 0.17211 0.17497 -0.08417 0.36662 3447 s 3448 3 Si 0 0.00000 0.00001 3449 px py pz 3450 3 Si 1 0.17211 0.17497 0.08417 -0.36662 3451 s 3452 4 Si 0 0.00000 -0.00001 3453 px py pz 3454 4 Si 1 0.17211 -0.17497 -0.08417 -0.36662 3455 s 3456 5 C 0 0.03443 -0.18555 3457 px py pz 3458 5 C 1 0.00000 -0.00001 0.00001 0.00001 3459 s 3460 6 C 0 0.09470 -0.30773 3461 px py pz 3462 6 C 1 0.00000 0.00000 -0.00001 0.00001 3463 s 3464 7 C 0 0.00523 0.07231 3465 px py pz 3466 7 C 1 0.00000 0.00001 0.00001 0.00000 3467 s 3468 8 C 0 0.17722 0.42097 3469 px py pz 3470 8 C 1 0.00000 -0.00001 0.00000 0.00001 3471 3472 3473=== DISTRIBUTION === 3474 3475 1(Si) 0.1721 2(Si) 0.1721 3(Si) 0.1721 4(Si) 0.1721 3476 5(C ) 0.0344 6(C ) 0.0947 7(C ) 0.0052 8(C ) 0.1772 3477 3478 3479== ANGULAR MOMENTUM POPULATIONS === 3480 3481 s p d f 3482 0.3116 0.6884 0.0000 0.0000 3483 3484 3485------------------------------------------------------------------------------ 3486 3487 3488*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25382E+01 E=-0.20643E-01 ( -0.562eV) 3489 3490NO ATOM L POPULATION 3491 s 3492 1 Si 0 0.00000 0.00000 3493 px py pz 3494 1 Si 1 0.17211 0.21188 -0.31204 0.17276 3495 s 3496 2 Si 0 0.00000 0.00000 3497 px py pz 3498 2 Si 1 0.17211 -0.21188 0.31204 0.17276 3499 s 3500 3 Si 0 0.00000 0.00001 3501 px py pz 3502 3 Si 1 0.17211 -0.21188 -0.31204 -0.17276 3503 s 3504 4 Si 0 0.00000 0.00000 3505 px py pz 3506 4 Si 1 0.17211 0.21188 0.31204 -0.17276 3507 s 3508 5 C 0 0.00238 -0.04884 3509 px py pz 3510 5 C 1 0.00000 0.00000 0.00000 0.00000 3511 s 3512 6 C 0 0.03371 -0.18360 3513 px py pz 3514 6 C 1 0.00000 0.00000 -0.00001 0.00000 3515 s 3516 7 C 0 0.21966 0.46868 3517 px py pz 3518 7 C 1 0.00000 0.00000 0.00000 0.00001 3519 s 3520 8 C 0 0.05581 -0.23624 3521 px py pz 3522 8 C 1 0.00000 0.00000 -0.00001 0.00000 3523 3524 3525=== DISTRIBUTION === 3526 3527 1(Si) 0.1721 2(Si) 0.1721 3(Si) 0.1721 4(Si) 0.1721 3528 5(C ) 0.0024 6(C ) 0.0337 7(C ) 0.2197 8(C ) 0.0558 3529 3530 3531== ANGULAR MOMENTUM POPULATIONS === 3532 3533 s p d f 3534 0.3116 0.6884 0.0000 0.0000 3535 3536 3537------------------------------------------------------------------------------ 3538 3539 3540*** ORBITAL= 16*** SPIN=BOTH SUM= 0.35001E+01 E=-0.21439E+00 ( -5.834eV) 3541 3542NO ATOM L POPULATION 3543 s 3544 1 Si 0 0.15175 0.38955 3545 px py pz 3546 1 Si 1 0.00000 0.00000 0.00000 0.00000 3547 s 3548 2 Si 0 0.15175 0.38955 3549 px py pz 3550 2 Si 1 0.00000 0.00000 0.00000 0.00000 3551 s 3552 3 Si 0 0.15175 0.38955 3553 px py pz 3554 3 Si 1 0.00000 0.00000 0.00000 0.00000 3555 s 3556 4 Si 0 0.15175 0.38955 3557 px py pz 3558 4 Si 1 0.00000 0.00000 0.00000 0.00000 3559 s 3560 5 C 0 0.09825 0.31346 3561 px py pz 3562 5 C 1 0.00000 0.00000 0.00000 0.00000 3563 s 3564 6 C 0 0.09825 0.31346 3565 px py pz 3566 6 C 1 0.00000 0.00000 0.00000 0.00000 3567 s 3568 7 C 0 0.09825 0.31346 3569 px py pz 3570 7 C 1 0.00000 0.00000 0.00000 0.00000 3571 s 3572 8 C 0 0.09825 0.31346 3573 px py pz 3574 8 C 1 0.00000 0.00000 0.00000 0.00000 3575 3576 3577=== DISTRIBUTION === 3578 3579 1(Si) 0.1517 2(Si) 0.1517 3(Si) 0.1517 4(Si) 0.1517 3580 5(C ) 0.0983 6(C ) 0.0983 7(C ) 0.0983 8(C ) 0.0983 3581 3582 3583== ANGULAR MOMENTUM POPULATIONS === 3584 3585 s p d f 3586 1.0000 0.0000 0.0000 0.0000 3587 3588 3589 ======================================== 3590 | POPULATION ANALYSIS ON EACH ATOM | 3591 ======================================== 3592 3593 3594NO ATOM SPIN TOTAL s p d f 3595 1 Si UP 1.51617 0.35041 1.16576 3596 1 Si DOWN 1.51617 0.35041 1.16576 3597 2 Si UP 1.51617 0.35041 1.16576 3598 2 Si DOWN 1.51617 0.35041 1.16576 3599 3 Si UP 1.51618 0.35041 1.16576 3600 3 Si DOWN 1.51618 0.35041 1.16576 3601 4 Si UP 1.51618 0.35041 1.16577 3602 4 Si DOWN 1.51618 0.35041 1.16577 3603 5 C UP 2.48383 0.33193 2.15190 3604 5 C DOWN 2.48383 0.33193 2.15190 3605 6 C UP 2.48383 0.33193 2.15190 3606 6 C DOWN 2.48383 0.33193 2.15190 3607 7 C UP 2.48383 0.33193 2.15190 3608 7 C DOWN 2.48383 0.33193 2.15190 3609 8 C UP 2.48383 0.33193 2.15190 3610 8 C DOWN 2.48383 0.33193 2.15190 3611 3612 3613 3614=== TOTAL ANGULAR MOMENTUM POPULATION === 3615 3616 SPIN s p d f 3617 UP 17.06% 82.94% 0.00% 0.00% 3618 UP 17.06% 82.94% 0.00% 0.00% 3619 TOTAL 17.06% 82.94% 0.00% 0.00% 3620 3621 output psi filename:./SiC.stress.movecs 3622 3623 ----------------- 3624 cputime in seconds 3625 prologue : 1.61290700000245 3626 main loop : 4.77960100001656 3627 epilogue : 0.509350000065751 3628 total : 6.90185800008476 3629 cputime/step: 7.96600166669426D-002 ( 60 evalulations, 3630 27 line searches) 3631 3632 ------------------------------- 3633 Time spent doing: 3634 FFTs : 1.32164399814792 2.20273999691320D-002 3635 dot products : 0.607566999853589 1.01261166642265D-002 3636 geodesic : 0.534064001054503 8.90106668424172D-003 3637 exchange correlation : 0.146867000032216 2.44778333387027D-003 3638 local pseudopotentials : 1.01200002245605D-003 1.68666670409342D-005 3639 non-local pseudopotentials : 0.671331999939866 1.11888666656644D-002 3640 hartree potentials : 1.22030000202358D-002 2.03383333670596D-004 3641 structure factors : 9.99930003890768D-002 1.66655000648461D-003 3642 masking and packing : 0.809410001966171 1.34901666994362D-002 3643 3644 >>> JOB COMPLETED AT Thu May 13 09:23:49 2004 <<< 3645 3646 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 3647 Line search: 3648 step= 1.00 grad=-2.5D-03 hess= 4.8D-04 energy= -38.355604 mode=downhill 3649 new step= 2.62 predicted energy= -38.356859 3650 3651 -------- 3652 Step 1 3653 -------- 3654 3655 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 3656 **************************************************** 3657 * * 3658 * NWPW PSPW Calculation * 3659 * * 3660 * [ (Grassman/Stiefel manifold implementation) ] * 3661 * * 3662 * [ NorthWest Chemistry implementation ] * 3663 * * 3664 * version #5.10 06/12/02 * 3665 * * 3666 * This code was developed by Eric J. Bylaska, * 3667 * and was based upon algorithms and code * 3668 * developed by the group of Prof. John H. Weare * 3669 * * 3670 **************************************************** 3671 >>> JOB STARTED AT Thu May 13 09:23:49 2004 <<< 3672 ================ input data ======================== 3673 3674 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 3675 pseudopotential is not correctly formatted:Si.vpp 3676 3677 Generated formatted_filename: ./Si.vpp 3678 3679 pseudopotential is not correctly formatted:C.vpp 3680 3681 Generated formatted_filename: ./C.vpp 3682 3683 Error reading psi - bad unitcell 3684 - Ignored if the following parameter is set 3685 - set nwpw:psi_nolattice .true. 3686 3687 input psi filename:./SiC.stress.movecs 3688 3689 number of processors used: 1 3690 parallel mapping : slab 3691 3692 options: 3693 boundary conditions = periodic (version3) 3694 electron spin = restricted 3695 exchange-correlation = Vosko et al parameterization 3696 3697 elements involved in the cluster: 3698 1: Si core charge: 4.0 lmax= 2 3699 comment : Hamann pseudopotential 3700 pseudpotential type : 0 3701 highest angular component : 2 3702 local potential used : 2 3703 number of non-local projections: 4 3704 cutoff = 1.059 1.286 1.286 3705 3706 2: C core charge: 4.0 lmax= 2 3707 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 3708 pseudpotential type : 0 3709 highest angular component : 2 3710 local potential used : 2 3711 number of non-local projections: 4 3712 cutoff = 0.800 0.850 0.850 3713 3714 3715 total charge: 0 3716 3717 atomic composition: 3718 Si: 4 C : 4 3719 3720 number of active electrons: spin up= 16 down= 16 (fourier space) 3721 number of active orbitals : spin up= 16 down= 16 (fourier space) 3722 3723 supercell: 3724 cell_name: cell_default 3725 lattice: a1=< 8.170 0.000 0.000 > 3726 a2=< 0.000 8.170 0.000 > 3727 a3=< 0.000 0.000 8.170 > 3728 reciprocal: b1=< 0.769 0.000 0.000 > 3729 b2=< 0.000 0.769 0.000 > 3730 b3=< 0.000 0.000 0.769 > 3731 lattice: a= 8.170 b= 8.170 c= 8.170 3732 alpha= 90.000 beta= 90.000 gamma= 90.000 3733 omega= 545.3 3734 3735 density cutoff= 18.927 fft= 16x 16x 16( 1052 waves 1052 per task) 3736 wavefnc cutoff= 18.927 fft= 16x 16x 16( 1052 waves 1052 per task) 3737 ewald summation: cut radius= 2.60 and 8 3738 madelung= 1.76011888 3739 3740 technical parameters: 3741 time step= 5.80 ficticious mass= 400000.0 3742 tolerance=.100E-08 (energy) 0.100E-08 (density) 3743 3744 3745 3746 3747 3748== Energy Calculation == 3749 3750 3751 ============ Grassmann lmbfgs iteration ============ 3752 >>> ITERATION STARTED AT Thu May 13 09:23:51 2004 <<< 3753 iter. Energy DeltaE DeltaRho 3754 ------------------------------------------------------ 3755 10 -0.3835678134E+02 -0.72502E-05 0.29995E-03 3756 20 -0.3835679126E+02 -0.11136E-06 0.91612E-07 3757 30 -0.3835679138E+02 -0.79801E-09 0.86268E-09 3758 *** tolerance ok. iteration terminated 3759 >>> ITERATION ENDED AT Thu May 13 09:23:55 2004 <<< 3760 3761 3762== Summary Of Results == 3763 3764 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 3765 3766 total energy : -0.3835679138E+02 ( -0.47946E+01/ion) 3767 total orbital energy: 0.5078428389E+01 ( 0.31740E+00/electron) 3768 hartree energy : 0.5023930447E+01 ( 0.31400E+00/electron) 3769 exc-corr energy : -0.1232789897E+02 ( -0.77049E+00/electron) 3770 ion-ion energy : -0.4219812852E+02 ( -0.52748E+01/ion) 3771 3772 K.S. kinetic energy : 0.2433876377E+02 ( 0.15212E+01/electron) 3773 K.S. V_l energy : -0.1578760951E+02 ( -0.98673E+00/electron) 3774 K.S. V_nl energy : 0.2594151407E+01 ( 0.16213E+00/electron) 3775 K.S. V_Hart energy : 0.1004786089E+02 ( 0.62799E+00/electron) 3776 K.S. V_xc energy : -0.1611473817E+02 ( -0.10072E+01/electron) 3777 Virial Coefficient : -0.7913440289E+00 3778 3779 orbital energies: 3780 0.3699225E+00 ( 10.066eV) 3781 0.3699225E+00 ( 10.066eV) 3782 0.3699225E+00 ( 10.066eV) 3783 0.2448211E+00 ( 6.662eV) 3784 0.2448201E+00 ( 6.662eV) 3785 0.2448198E+00 ( 6.662eV) 3786 0.2448167E+00 ( 6.662eV) 3787 0.2448162E+00 ( 6.662eV) 3788 0.2448153E+00 ( 6.662eV) 3789 0.6924685E-01 ( 1.884eV) 3790 0.6924571E-01 ( 1.884eV) 3791 0.6924352E-01 ( 1.884eV) 3792 -0.1228919E-01 ( -0.334eV) 3793 -0.1228922E-01 ( -0.334eV) 3794 -0.1228923E-01 ( -0.334eV) 3795 -0.2103309E+00 ( -5.723eV) 3796 3797 Total PSPW energy : -0.3835679138E+02 3798 3799 3800=== Spin Contamination === 3801 3802 <Sexact^2> = 0.00000000000000D+000 3803 <S^2> = 0.00000000000000D+000 3804 3805 3806 3807== Center of Charge == 3808 3809spin up ( 0.0000, 0.0000, 0.0000 ) 3810spin down ( 0.0000, 0.0000, 0.0000 ) 3811 total ( 0.0000, 0.0000, 0.0000 ) 3812ionic ( 0.0000, 0.0000, 0.0000 ) 3813crystal ( 0.0000, 0.0000, 0.0000 ) 3814 3815 3816== Crystal Dipole == 3817 3818mu = ( 0.0000, 0.0000, 0.0000 ) au 3819|mu| = 0.0001 au, 0.0001 Debye 3820 3821 3822== Molecular Dipole wrt Center of Mass == 3823 3824mu = ( 0.0000, 0.0000, 0.0000 ) au 3825|mu| = 0.0001 au, 0.0001 Debye 3826 3827 3828== Gradient Calculation == 3829 3830 3831Translation force removed: ( 0.00000 0.00000 0.00000) 3832 3833 3834 ============= Ion Gradients ================= 3835 Ion Positions: 3836 1 Si ( -4.08496 -4.08496 -4.08496 ) 3837 2 Si ( 0.00000 0.00000 4.08496 ) 3838 3 Si ( 0.00000 4.08496 0.00000 ) 3839 4 Si ( 4.08496 0.00000 0.00000 ) 3840 5 C ( -2.04253 -2.04246 -2.04254 ) 3841 6 C ( 2.04254 2.04247 -2.04255 ) 3842 7 C ( 2.04245 -2.04259 2.04253 ) 3843 8 C ( -2.04246 2.04258 2.04255 ) 3844 Ion Forces: 3845 1 Si ( 0.00000 0.00000 0.00000 ) 3846 2 Si ( 0.00000 0.00000 0.00000 ) 3847 3 Si ( 0.00000 0.00000 0.00000 ) 3848 4 Si ( 0.00000 0.00000 0.00000 ) 3849 5 C ( 0.00002 0.00000 0.00003 ) 3850 6 C ( -0.00002 -0.00001 0.00003 ) 3851 7 C ( 0.00000 0.00003 -0.00002 ) 3852 8 C ( 0.00000 -0.00003 -0.00003 ) 3853 C.O.M. ( 0.00000 0.00000 0.00000 ) 3854 =============================================== 3855 |F|= 0.7651948869E-04 3856 3857 3858 pseudopotential is not correctly formatted:Si.vpp2 3859 3860 Outputing formatted_stress_filename: ./Si.vpp2 3861 3862 pseudopotential is not correctly formatted:C.vpp2 3863 3864 Outputing formatted_stress_filename: ./C.vpp2 3865 3866 3867 3868====================== 3869= Stress calculation = 3870====================== 3871 3872 3873 ============= total gradient ============== 3874 S = ( -0.00076 0.00000 0.00000 ) 3875 ( 0.00000 -0.00076 0.00000 ) 3876 ( 0.00000 0.00000 -0.00076 ) 3877 =================================================== 3878 |S| = 0.13099E-02 3879 pressure = -.756E-03 au 3880 = -.223E+00 Mbar 3881 = -.223E+02 GPa 3882 = -.220E+06 atm 3883 3884 3885====================== 3886= Stress calculation = 3887====================== 3888 3889 3890 ============= Internal Stress Tensor ============== 3891 S = ( 0.00001 0.00000 0.00000 ) 3892 ( 0.00000 0.00001 0.00000 ) 3893 ( 0.00000 0.00000 0.00001 ) 3894 =================================================== 3895 |S| = 0.19624E-04 3896 pressure = 0.113E-04 au 3897 = 0.333E-02 Mbar 3898 = 0.333E+00 GPa 3899 = 0.329E+04 atm 3900 atomic orbitals are not correctly formatted:Si.aorb 3901 3902 Generated formatted atomic orbitals, filename: ./Si.aorb 3903 3904 atomic orbitals are not correctly formatted:C.aorb 3905 3906 Generated formatted atomic orbitals, filename: ./C.aorb 3907 3908 3909 3910 3911 ************************************************************* 3912 ** ** 3913 ** PSPW Mulliken analysis ** 3914 ** ** 3915 ** Population analysis algorithm devloped by Ryoichi Kawai ** 3916 ** ** 3917 ** Thu May 13 09:23 ** 3918 ** ** 3919 ************************************************************* 3920 3921 3922== XYZ OUTPUT == 3923 3924 3925 8 3926 3927Si -2.161665 -2.161664 -2.161665 3928Si 0.000000 0.000000 2.161665 3929Si 0.000000 2.161665 -0.000002 3930Si 2.161665 0.000000 0.000002 3931C -1.080861 -1.080825 -1.080865 3932C 1.080866 1.080829 -1.080870 3933C 1.080817 -1.080891 1.080862 3934C -1.080823 1.080888 1.080873 3935 3936 3937 ===================================================== 3938 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 3939 ===================================================== 3940 3941 3942== Using pseudoatomic orbital expansion == 3943 3944 3945------------------------------------------------------------------------------ 3946 3947 3948*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69556E+00 E= 0.36992E+00 ( 10.066eV) 3949 3950NO ATOM L POPULATION 3951 s 3952 1 Si 0 0.00000 0.00000 3953 px py pz 3954 1 Si 1 0.01311 0.07142 -0.05974 0.06664 3955 s 3956 2 Si 0 0.00000 0.00000 3957 px py pz 3958 2 Si 1 0.01312 0.07141 -0.05983 0.06665 3959 s 3960 3 Si 0 0.00000 0.00000 3961 px py pz 3962 3 Si 1 0.01312 0.07142 -0.05977 0.06670 3963 s 3964 4 Si 0 0.00000 0.00000 3965 px py pz 3966 4 Si 1 0.01313 0.07144 -0.05983 0.06671 3967 s 3968 5 C 0 0.00000 0.00000 3969 px py pz 3970 5 C 1 0.23690 -0.30347 0.25407 -0.28329 3971 s 3972 6 C 0 0.00000 -0.00003 3973 px py pz 3974 6 C 1 0.23687 -0.30346 0.25405 -0.28327 3975 s 3976 7 C 0 0.00000 0.00003 3977 px py pz 3978 7 C 1 0.23686 -0.30344 0.25405 -0.28327 3979 s 3980 8 C 0 0.00000 0.00000 3981 px py pz 3982 8 C 1 0.23688 -0.30347 0.25404 -0.28329 3983 3984 3985=== DISTRIBUTION === 3986 3987 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0131 3988 5(C ) 0.2369 6(C ) 0.2369 7(C ) 0.2369 8(C ) 0.2369 3989 3990 3991== ANGULAR MOMENTUM POPULATIONS === 3992 3993 s p d f 3994 0.0000 1.0000 0.0000 0.0000 3995 3996 3997------------------------------------------------------------------------------ 3998 3999 4000*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69556E+00 E= 0.36992E+00 ( 10.066eV) 4001 4002NO ATOM L POPULATION 4003 s 4004 1 Si 0 0.00000 0.00000 4005 px py pz 4006 1 Si 1 0.01311 0.05872 0.09562 0.02279 4007 s 4008 2 Si 0 0.00000 0.00000 4009 px py pz 4010 2 Si 1 0.01313 0.05882 0.09564 0.02279 4011 s 4012 3 Si 0 0.00000 0.00000 4013 px py pz 4014 3 Si 1 0.01312 0.05881 0.09563 0.02281 4015 s 4016 4 Si 0 0.00000 0.00000 4017 px py pz 4018 4 Si 1 0.01312 0.05876 0.09567 0.02282 4019 s 4020 5 C 0 0.00000 -0.00003 4021 px py pz 4022 5 C 1 0.23687 -0.24974 -0.40634 -0.09689 4023 s 4024 6 C 0 0.00000 0.00002 4025 px py pz 4026 6 C 1 0.23687 -0.24973 -0.40635 -0.09690 4027 s 4028 7 C 0 0.00000 0.00000 4029 px py pz 4030 7 C 1 0.23688 -0.24975 -0.40635 -0.09688 4031 s 4032 8 C 0 0.00000 0.00001 4033 px py pz 4034 8 C 1 0.23689 -0.24976 -0.40636 -0.09690 4035 4036 4037=== DISTRIBUTION === 4038 4039 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0131 4040 5(C ) 0.2369 6(C ) 0.2369 7(C ) 0.2369 8(C ) 0.2369 4041 4042 4043== ANGULAR MOMENTUM POPULATIONS === 4044 4045 s p d f 4046 0.0000 1.0000 0.0000 0.0000 4047 4048 4049------------------------------------------------------------------------------ 4050 4051 4052*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69556E+00 E= 0.36992E+00 ( 10.066eV) 4053 4054NO ATOM L POPULATION 4055 s 4056 1 Si 0 0.00000 0.00000 4057 px py pz 4058 1 Si 1 0.01311 0.06756 -0.01996 -0.09026 4059 s 4060 2 Si 0 0.00000 0.00000 4061 px py pz 4062 2 Si 1 0.01312 0.06756 -0.02002 -0.09028 4063 s 4064 3 Si 0 0.00000 0.00000 4065 px py pz 4066 3 Si 1 0.01313 0.06757 -0.01998 -0.09034 4067 s 4068 4 Si 0 0.00000 0.00000 4069 px py pz 4070 4 Si 1 0.01313 0.06758 -0.02001 -0.09035 4071 s 4072 5 C 0 0.00000 0.00003 4073 px py pz 4074 5 C 1 0.23687 -0.28708 0.08495 0.38372 4075 s 4076 6 C 0 0.00000 0.00002 4077 px py pz 4078 6 C 1 0.23689 -0.28709 0.08497 0.38373 4079 s 4080 7 C 0 0.00000 -0.00001 4081 px py pz 4082 7 C 1 0.23689 -0.28710 0.08494 0.38373 4083 s 4084 8 C 0 0.00000 -0.00003 4085 px py pz 4086 8 C 1 0.23686 -0.28707 0.08495 0.38371 4087 4088 4089=== DISTRIBUTION === 4090 4091 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0131 4092 5(C ) 0.2369 6(C ) 0.2369 7(C ) 0.2369 8(C ) 0.2369 4093 4094 4095== ANGULAR MOMENTUM POPULATIONS === 4096 4097 s p d f 4098 0.0000 1.0000 0.0000 0.0000 4099 4100 4101------------------------------------------------------------------------------ 4102 4103 4104*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13379E+01 E= 0.24482E+00 ( 6.662eV) 4105 4106NO ATOM L POPULATION 4107 s 4108 1 Si 0 0.00000 0.00000 4109 px py pz 4110 1 Si 1 0.06174 0.23185 0.08929 0.00335 4111 s 4112 2 Si 0 0.00000 0.00000 4113 px py pz 4114 2 Si 1 0.14017 -0.13434 0.34945 -0.00335 4115 s 4116 3 Si 0 0.00000 0.00000 4117 px py pz 4118 3 Si 1 0.02634 0.13437 -0.08928 -0.01772 4119 s 4120 4 Si 0 0.00000 0.00000 4121 px py pz 4122 4 Si 1 0.17618 -0.23185 -0.34944 0.01771 4123 s 4124 5 C 0 0.00000 0.00000 4125 px py pz 4126 5 C 1 0.07562 -0.25749 -0.07195 -0.06434 4127 s 4128 6 C 0 0.00000 0.00001 4129 px py pz 4130 6 C 1 0.08188 -0.27493 -0.04639 0.06434 4131 s 4132 7 C 0 0.00000 0.00001 4133 px py pz 4134 7 C 1 0.22519 0.27491 0.07193 -0.38005 4135 s 4136 8 C 0 0.00000 -0.00001 4137 px py pz 4138 8 C 1 0.21288 0.25747 0.04637 0.38005 4139 4140 4141=== DISTRIBUTION === 4142 4143 1(Si) 0.0617 2(Si) 0.1402 3(Si) 0.0263 4(Si) 0.1762 4144 5(C ) 0.0756 6(C ) 0.0819 7(C ) 0.2252 8(C ) 0.2129 4145 4146 4147== ANGULAR MOMENTUM POPULATIONS === 4148 4149 s p d f 4150 0.0000 1.0000 0.0000 0.0000 4151 4152 4153------------------------------------------------------------------------------ 4154 4155 4156*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13379E+01 E= 0.24482E+00 ( 6.662eV) 4157 4158NO ATOM L POPULATION 4159 s 4160 1 Si 0 0.00000 0.00000 4161 px py pz 4162 1 Si 1 0.01762 -0.06292 0.11682 -0.00344 4163 s 4164 2 Si 0 0.00000 0.00000 4165 px py pz 4166 2 Si 1 0.05366 -0.21397 -0.08867 0.00344 4167 s 4168 3 Si 0 0.00000 -0.00001 4169 px py pz 4170 3 Si 1 0.19038 0.21397 -0.11683 -0.36187 4171 s 4172 4 Si 0 0.00000 -0.00001 4173 px py pz 4174 4 Si 1 0.14277 0.06291 0.08869 0.36187 4175 s 4176 5 C 0 0.00000 0.00000 4177 px py pz 4178 5 C 1 0.09110 0.20459 -0.04948 -0.21633 4179 s 4180 6 C 0 0.00000 0.00001 4181 px py pz 4182 6 C 1 0.25239 -0.23872 0.38548 0.21635 4183 s 4184 7 C 0 0.00000 0.00000 4185 px py pz 4186 7 C 1 0.06053 0.23873 0.04947 0.03303 4187 s 4188 8 C 0 0.00000 0.00001 4189 px py pz 4190 8 C 1 0.19154 -0.20457 -0.38548 -0.03305 4191 4192 4193=== DISTRIBUTION === 4194 4195 1(Si) 0.0176 2(Si) 0.0537 3(Si) 0.1904 4(Si) 0.1428 4196 5(C ) 0.0911 6(C ) 0.2524 7(C ) 0.0605 8(C ) 0.1915 4197 4198 4199== ANGULAR MOMENTUM POPULATIONS === 4200 4201 s p d f 4202 0.0000 1.0000 0.0000 0.0000 4203 4204 4205------------------------------------------------------------------------------ 4206 4207 4208*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13379E+01 E= 0.24482E+00 ( 6.662eV) 4209 4210NO ATOM L POPULATION 4211 s 4212 1 Si 0 0.00000 0.00000 4213 px py pz 4214 1 Si 1 0.04449 -0.06349 0.20111 -0.00329 4215 s 4216 2 Si 0 0.00000 0.00000 4217 px py pz 4218 2 Si 1 0.08745 -0.27739 -0.10243 0.00329 4219 s 4220 3 Si 0 0.00000 0.00001 4221 px py pz 4222 3 Si 1 0.18768 0.27738 -0.20113 0.26512 4223 s 4224 4 Si 0 0.00000 0.00001 4225 px py pz 4226 4 Si 1 0.08481 0.06347 0.10246 -0.26512 4227 s 4228 5 C 0 0.00000 -0.00001 4229 px py pz 4230 5 C 1 0.28309 -0.21873 0.36967 -0.31399 4231 s 4232 6 C 0 0.00000 0.00001 4233 px py pz 4234 6 C 1 0.11031 0.09900 0.04396 0.31397 4235 s 4236 7 C 0 0.00000 -0.00001 4237 px py pz 4238 7 C 1 0.14942 -0.09899 -0.36968 0.05441 4239 s 4240 8 C 0 0.00000 0.00000 4241 px py pz 4242 8 C 1 0.05274 0.21874 -0.04397 -0.05440 4243 4244 4245=== DISTRIBUTION === 4246 4247 1(Si) 0.0445 2(Si) 0.0874 3(Si) 0.1877 4(Si) 0.0848 4248 5(C ) 0.2831 6(C ) 0.1103 7(C ) 0.1494 8(C ) 0.0527 4249 4250 4251== ANGULAR MOMENTUM POPULATIONS === 4252 4253 s p d f 4254 0.0000 1.0000 0.0000 0.0000 4255 4256 4257------------------------------------------------------------------------------ 4258 4259 4260*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13379E+01 E= 0.24482E+00 ( 6.662eV) 4261 4262NO ATOM L POPULATION 4263 s 4264 1 Si 0 0.00000 0.00000 4265 px py pz 4266 1 Si 1 0.16630 0.26677 0.08599 0.29620 4267 s 4268 2 Si 0 0.00000 0.00000 4269 px py pz 4270 2 Si 1 0.12357 0.05530 -0.18104 -0.29620 4271 s 4272 3 Si 0 0.00000 0.00000 4273 px py pz 4274 3 Si 1 0.01054 -0.05531 -0.08597 -0.00977 4275 s 4276 4 Si 0 0.00000 0.00000 4277 px py pz 4278 4 Si 1 0.10403 -0.26676 0.18102 0.00977 4279 s 4280 5 C 0 0.00000 0.00000 4281 px py pz 4282 5 C 1 0.24298 -0.11612 -0.38107 -0.29032 4283 s 4284 6 C 0 0.00000 0.00000 4285 px py pz 4286 6 C 1 0.13795 0.23146 -0.00977 0.29031 4287 s 4288 7 C 0 0.00000 0.00001 4289 px py pz 4290 7 C 1 0.19992 -0.23146 0.38106 0.03370 4291 s 4292 8 C 0 0.00000 0.00000 4293 px py pz 4294 8 C 1 0.01471 0.11612 0.00976 -0.03371 4295 4296 4297=== DISTRIBUTION === 4298 4299 1(Si) 0.1663 2(Si) 0.1236 3(Si) 0.0105 4(Si) 0.1040 4300 5(C ) 0.2430 6(C ) 0.1380 7(C ) 0.1999 8(C ) 0.0147 4301 4302 4303== ANGULAR MOMENTUM POPULATIONS === 4304 4305 s p d f 4306 0.0000 1.0000 0.0000 0.0000 4307 4308 4309------------------------------------------------------------------------------ 4310 4311 4312*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13379E+01 E= 0.24482E+00 ( 6.662eV) 4313 4314NO ATOM L POPULATION 4315 s 4316 1 Si 0 0.00000 0.00000 4317 px py pz 4318 1 Si 1 0.17519 0.22094 0.11712 -0.33565 4319 s 4320 2 Si 0 0.00000 0.00000 4321 px py pz 4322 2 Si 1 0.13958 0.08108 -0.14266 0.33564 4323 s 4324 3 Si 0 0.00000 0.00000 4325 px py pz 4326 3 Si 1 0.02039 -0.08108 -0.11710 -0.01040 4327 s 4328 4 Si 0 0.00000 0.00000 4329 px py pz 4330 4 Si 1 0.06927 -0.22094 0.14264 0.01039 4331 s 4332 5 C 0 0.00000 0.00000 4333 px py pz 4334 5 C 1 0.10982 0.22545 0.01409 -0.24247 4335 s 4336 6 C 0 0.00000 0.00001 4337 px py pz 4338 6 C 1 0.24147 -0.19447 -0.38060 0.24248 4339 s 4340 7 C 0 0.00000 0.00000 4341 px py pz 4342 7 C 1 0.04331 0.19446 -0.01410 0.07276 4343 s 4344 8 C 0 0.00000 -0.00001 4345 px py pz 4346 8 C 1 0.20097 -0.22546 0.38059 -0.07275 4347 4348 4349=== DISTRIBUTION === 4350 4351 1(Si) 0.1752 2(Si) 0.1396 3(Si) 0.0204 4(Si) 0.0693 4352 5(C ) 0.1098 6(C ) 0.2415 7(C ) 0.0433 8(C ) 0.2010 4353 4354 4355== ANGULAR MOMENTUM POPULATIONS === 4356 4357 s p d f 4358 0.0000 1.0000 0.0000 0.0000 4359 4360 4361------------------------------------------------------------------------------ 4362 4363 4364*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13379E+01 E= 0.24482E+00 ( 6.662eV) 4365 4366NO ATOM L POPULATION 4367 s 4368 1 Si 0 0.00000 0.00000 4369 px py pz 4370 1 Si 1 0.14133 -0.14318 0.34503 0.04233 4371 s 4372 2 Si 0 0.00000 0.00000 4373 px py pz 4374 2 Si 1 0.06222 0.22762 0.09285 -0.04233 4375 s 4376 3 Si 0 0.00000 0.00000 4377 px py pz 4378 3 Si 1 0.17130 -0.22760 -0.34501 -0.02146 4379 s 4380 4 Si 0 0.00000 0.00000 4381 px py pz 4382 4 Si 1 0.02958 0.14315 -0.09285 0.02147 4383 s 4384 5 C 0 0.00000 0.00000 4385 px py pz 4386 5 C 1 0.09074 -0.27833 -0.08995 0.07197 4387 s 4388 6 C 0 0.00000 0.00000 4389 px py pz 4390 6 C 1 0.06935 -0.25302 -0.01253 -0.07197 4391 s 4392 7 C 0 0.00000 0.00000 4393 px py pz 4394 7 C 1 0.21498 0.25303 0.08994 0.37797 4395 s 4396 8 C 0 0.00000 0.00000 4397 px py pz 4398 8 C 1 0.22050 0.27835 0.01253 -0.37797 4399 4400 4401=== DISTRIBUTION === 4402 4403 1(Si) 0.1413 2(Si) 0.0622 3(Si) 0.1713 4(Si) 0.0296 4404 5(C ) 0.0907 6(C ) 0.0694 7(C ) 0.2150 8(C ) 0.2205 4405 4406 4407== ANGULAR MOMENTUM POPULATIONS === 4408 4409 s p d f 4410 0.0000 1.0000 0.0000 0.0000 4411 4412 4413------------------------------------------------------------------------------ 4414 4415 4416*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18412E+01 E= 0.69247E-01 ( 1.884eV) 4417 4418NO ATOM L POPULATION 4419 s 4420 1 Si 0 0.00197 0.04437 4421 px py pz 4422 1 Si 1 0.00000 0.00000 0.00000 -0.00004 4423 s 4424 2 Si 0 0.01590 0.12609 4425 px py pz 4426 2 Si 1 0.00000 0.00000 0.00000 -0.00004 4427 s 4428 3 Si 0 0.06262 0.25025 4429 px py pz 4430 3 Si 1 0.00000 0.00000 0.00000 0.00003 4431 s 4432 4 Si 0 0.17700 -0.42071 4433 px py pz 4434 4 Si 1 0.00000 0.00000 0.00000 0.00003 4435 s 4436 5 C 0 0.00000 0.00002 4437 px py pz 4438 5 C 1 0.18563 -0.31954 0.25015 0.14474 4439 s 4440 6 C 0 0.00000 0.00002 4441 px py pz 4442 6 C 1 0.18563 0.31954 -0.25015 0.14474 4443 s 4444 7 C 0 0.00000 -0.00001 4445 px py pz 4446 7 C 1 0.18562 0.31954 0.25015 -0.14472 4447 s 4448 8 C 0 0.00000 -0.00001 4449 px py pz 4450 8 C 1 0.18562 -0.31954 -0.25015 -0.14473 4451 4452 4453=== DISTRIBUTION === 4454 4455 1(Si) 0.0020 2(Si) 0.0159 3(Si) 0.0626 4(Si) 0.1770 4456 5(C ) 0.1856 6(C ) 0.1856 7(C ) 0.1856 8(C ) 0.1856 4457 4458 4459== ANGULAR MOMENTUM POPULATIONS === 4460 4461 s p d f 4462 0.2575 0.7425 0.0000 0.0000 4463 4464 4465------------------------------------------------------------------------------ 4466 4467 4468*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18412E+01 E= 0.69246E-01 ( 1.884eV) 4469 4470NO ATOM L POPULATION 4471 s 4472 1 Si 0 0.00178 0.04221 4473 px py pz 4474 1 Si 1 0.00000 0.00000 0.00000 0.00002 4475 s 4476 2 Si 0 0.13846 0.37210 4477 px py pz 4478 2 Si 1 0.00000 0.00000 0.00000 0.00002 4479 s 4480 3 Si 0 0.11056 -0.33250 4481 px py pz 4482 3 Si 1 0.00000 0.00000 0.00000 -0.00001 4483 s 4484 4 Si 0 0.00669 -0.08181 4485 px py pz 4486 4 Si 1 0.00000 0.00000 0.00000 -0.00002 4487 s 4488 5 C 0 0.00000 0.00000 4489 px py pz 4490 5 C 1 0.18562 -0.03363 -0.24648 0.35177 4491 s 4492 6 C 0 0.00000 0.00000 4493 px py pz 4494 6 C 1 0.18562 0.03363 0.24647 0.35177 4495 s 4496 7 C 0 0.00000 0.00001 4497 px py pz 4498 7 C 1 0.18563 0.03362 -0.24648 -0.35178 4499 s 4500 8 C 0 0.00000 0.00001 4501 px py pz 4502 8 C 1 0.18563 -0.03362 0.24648 -0.35177 4503 4504 4505=== DISTRIBUTION === 4506 4507 1(Si) 0.0018 2(Si) 0.1385 3(Si) 0.1106 4(Si) 0.0067 4508 5(C ) 0.1856 6(C ) 0.1856 7(C ) 0.1856 8(C ) 0.1856 4509 4510 4511== ANGULAR MOMENTUM POPULATIONS === 4512 4513 s p d f 4514 0.2575 0.7425 0.0000 0.0000 4515 4516 4517------------------------------------------------------------------------------ 4518 4519 4520*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18413E+01 E= 0.69244E-01 ( 1.884eV) 4521 4522NO ATOM L POPULATION 4523 s 4524 1 Si 0 0.18936 -0.43516 4525 px py pz 4526 1 Si 1 0.00000 0.00000 0.00000 0.00000 4527 s 4528 2 Si 0 0.03876 0.19688 4529 px py pz 4530 2 Si 1 0.00000 0.00000 0.00000 0.00000 4531 s 4532 3 Si 0 0.01994 0.14120 4533 px py pz 4534 3 Si 1 0.00000 0.00000 0.00000 -0.00001 4535 s 4536 4 Si 0 0.00943 0.09710 4537 px py pz 4538 4 Si 1 0.00000 0.00000 0.00000 0.00000 4539 s 4540 5 C 0 0.00000 -0.00001 4541 px py pz 4542 5 C 1 0.18563 -0.28704 -0.24960 -0.20232 4543 s 4544 6 C 0 0.00000 -0.00001 4545 px py pz 4546 6 C 1 0.18563 0.28704 0.24960 -0.20232 4547 s 4548 7 C 0 0.00000 -0.00001 4549 px py pz 4550 7 C 1 0.18563 0.28704 -0.24960 0.20233 4551 s 4552 8 C 0 0.00000 -0.00001 4553 px py pz 4554 8 C 1 0.18563 -0.28704 0.24960 0.20233 4555 4556 4557=== DISTRIBUTION === 4558 4559 1(Si) 0.1894 2(Si) 0.0388 3(Si) 0.0199 4(Si) 0.0094 4560 5(C ) 0.1856 6(C ) 0.1856 7(C ) 0.1856 8(C ) 0.1856 4561 4562 4563== ANGULAR MOMENTUM POPULATIONS === 4564 4565 s p d f 4566 0.2575 0.7425 0.0000 0.0000 4567 4568 4569------------------------------------------------------------------------------ 4570 4571 4572*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25588E+01 E=-0.12289E-01 ( -0.334eV) 4573 4574NO ATOM L POPULATION 4575 s 4576 1 Si 0 0.00000 0.00000 4577 px py pz 4578 1 Si 1 0.17334 0.30358 0.27006 0.09082 4579 s 4580 2 Si 0 0.00000 0.00000 4581 px py pz 4582 2 Si 1 0.17334 -0.30358 -0.27006 0.09082 4583 s 4584 3 Si 0 0.00000 0.00000 4585 px py pz 4586 3 Si 1 0.17333 -0.30357 0.27005 -0.09082 4587 s 4588 4 Si 0 0.00000 -0.00001 4589 px py pz 4590 4 Si 1 0.17334 0.30357 -0.27006 -0.09082 4591 s 4592 5 C 0 0.19526 -0.44189 4593 px py pz 4594 5 C 1 0.00000 0.00001 0.00001 0.00001 4595 s 4596 6 C 0 0.10310 0.32109 4597 px py pz 4598 6 C 1 0.00000 0.00001 0.00000 0.00000 4599 s 4600 7 C 0 0.00684 0.08269 4601 px py pz 4602 7 C 1 0.00000 0.00000 0.00002 0.00000 4603 s 4604 8 C 0 0.00145 0.03811 4605 px py pz 4606 8 C 1 0.00000 0.00000 0.00001 0.00000 4607 4608 4609=== DISTRIBUTION === 4610 4611 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 4612 5(C ) 0.1953 6(C ) 0.1031 7(C ) 0.0068 8(C ) 0.0015 4613 4614 4615== ANGULAR MOMENTUM POPULATIONS === 4616 4617 s p d f 4618 0.3067 0.6933 0.0000 0.0000 4619 4620 4621------------------------------------------------------------------------------ 4622 4623 4624*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25588E+01 E=-0.12289E-01 ( -0.334eV) 4625 4626NO ATOM L POPULATION 4627 s 4628 1 Si 0 0.00000 0.00000 4629 px py pz 4630 1 Si 1 0.17334 0.14414 -0.03109 -0.38935 4631 s 4632 2 Si 0 0.00000 0.00000 4633 px py pz 4634 2 Si 1 0.17334 -0.14414 0.03110 -0.38935 4635 s 4636 3 Si 0 0.00000 -0.00002 4637 px py pz 4638 3 Si 1 0.17334 -0.14414 -0.03110 0.38935 4639 s 4640 4 Si 0 0.00000 0.00002 4641 px py pz 4642 4 Si 1 0.17334 0.14414 0.03109 0.38935 4643 s 4644 5 C 0 0.03376 0.18375 4645 px py pz 4646 5 C 1 0.00000 0.00002 -0.00002 -0.00001 4647 s 4648 6 C 0 0.11163 0.33411 4649 px py pz 4650 6 C 1 0.00000 -0.00001 0.00002 -0.00002 4651 s 4652 7 C 0 0.02028 -0.14239 4653 px py pz 4654 7 C 1 0.00000 -0.00001 -0.00002 -0.00001 4655 s 4656 8 C 0 0.14098 -0.37547 4657 px py pz 4658 8 C 1 0.00000 0.00001 0.00001 -0.00002 4659 4660 4661=== DISTRIBUTION === 4662 4663 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 4664 5(C ) 0.0338 6(C ) 0.1116 7(C ) 0.0203 8(C ) 0.1410 4665 4666 4667== ANGULAR MOMENTUM POPULATIONS === 4668 4669 s p d f 4670 0.3067 0.6933 0.0000 0.0000 4671 4672 4673------------------------------------------------------------------------------ 4674 4675 4676*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25588E+01 E=-0.12289E-01 ( -0.334eV) 4677 4678NO ATOM L POPULATION 4679 s 4680 1 Si 0 0.00000 0.00000 4681 px py pz 4682 1 Si 1 0.17334 0.24577 -0.31534 0.11617 4683 s 4684 2 Si 0 0.00000 0.00000 4685 px py pz 4686 2 Si 1 0.17334 -0.24577 0.31534 0.11617 4687 s 4688 3 Si 0 0.00000 0.00001 4689 px py pz 4690 3 Si 1 0.17334 -0.24577 -0.31534 -0.11617 4691 s 4692 4 Si 0 0.00000 -0.00001 4693 px py pz 4694 4 Si 1 0.17333 0.24576 0.31534 -0.11617 4695 s 4696 5 C 0 0.00096 -0.03099 4697 px py pz 4698 5 C 1 0.00000 0.00000 0.00001 0.00000 4699 s 4700 6 C 0 0.01526 -0.12352 4701 px py pz 4702 6 C 1 0.00000 0.00001 -0.00001 0.00000 4703 s 4704 7 C 0 0.20288 0.45042 4705 px py pz 4706 7 C 1 0.00000 0.00000 -0.00001 0.00001 4707 s 4708 8 C 0 0.08756 -0.29590 4709 px py pz 4710 8 C 1 0.00000 -0.00001 -0.00002 0.00000 4711 4712 4713=== DISTRIBUTION === 4714 4715 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 4716 5(C ) 0.0010 6(C ) 0.0153 7(C ) 0.2029 8(C ) 0.0876 4717 4718 4719== ANGULAR MOMENTUM POPULATIONS === 4720 4721 s p d f 4722 0.3067 0.6933 0.0000 0.0000 4723 4724 4725------------------------------------------------------------------------------ 4726 4727 4728*** ORBITAL= 16*** SPIN=BOTH SUM= 0.35628E+01 E=-0.21033E+00 ( -5.723eV) 4729 4730NO ATOM L POPULATION 4731 s 4732 1 Si 0 0.15190 0.38974 4733 px py pz 4734 1 Si 1 0.00000 0.00000 0.00000 0.00000 4735 s 4736 2 Si 0 0.15190 0.38974 4737 px py pz 4738 2 Si 1 0.00000 0.00000 0.00000 0.00000 4739 s 4740 3 Si 0 0.15190 0.38974 4741 px py pz 4742 3 Si 1 0.00000 0.00000 0.00000 0.00000 4743 s 4744 4 Si 0 0.15190 0.38974 4745 px py pz 4746 4 Si 1 0.00000 0.00000 0.00000 0.00000 4747 s 4748 5 C 0 0.09810 0.31321 4749 px py pz 4750 5 C 1 0.00000 0.00000 0.00000 0.00000 4751 s 4752 6 C 0 0.09810 0.31321 4753 px py pz 4754 6 C 1 0.00000 0.00000 0.00000 0.00000 4755 s 4756 7 C 0 0.09810 0.31321 4757 px py pz 4758 7 C 1 0.00000 0.00000 0.00000 0.00000 4759 s 4760 8 C 0 0.09810 0.31321 4761 px py pz 4762 8 C 1 0.00000 0.00000 0.00000 0.00000 4763 4764 4765=== DISTRIBUTION === 4766 4767 1(Si) 0.1519 2(Si) 0.1519 3(Si) 0.1519 4(Si) 0.1519 4768 5(C ) 0.0981 6(C ) 0.0981 7(C ) 0.0981 8(C ) 0.0981 4769 4770 4771== ANGULAR MOMENTUM POPULATIONS === 4772 4773 s p d f 4774 1.0000 0.0000 0.0000 0.0000 4775 4776 4777 ======================================== 4778 | POPULATION ANALYSIS ON EACH ATOM | 4779 ======================================== 4780 4781 4782NO ATOM SPIN TOTAL s p d f 4783 1 Si UP 1.51103 0.34501 1.16602 4784 1 Si DOWN 1.51103 0.34501 1.16602 4785 2 Si UP 1.51104 0.34502 1.16602 4786 2 Si DOWN 1.51104 0.34502 1.16602 4787 3 Si UP 1.51104 0.34502 1.16603 4788 3 Si DOWN 1.51104 0.34502 1.16603 4789 4 Si UP 1.51105 0.34502 1.16603 4790 4 Si DOWN 1.51105 0.34502 1.16603 4791 5 C UP 2.48896 0.32809 2.16087 4792 5 C DOWN 2.48896 0.32809 2.16087 4793 6 C UP 2.48896 0.32809 2.16087 4794 6 C DOWN 2.48896 0.32809 2.16087 4795 7 C UP 2.48896 0.32809 2.16087 4796 7 C DOWN 2.48896 0.32809 2.16087 4797 8 C UP 2.48896 0.32809 2.16087 4798 8 C DOWN 2.48896 0.32809 2.16087 4799 4800 4801 4802=== TOTAL ANGULAR MOMENTUM POPULATION === 4803 4804 SPIN s p d f 4805 UP 16.83% 83.17% 0.00% 0.00% 4806 UP 16.83% 83.17% 0.00% 0.00% 4807 TOTAL 16.83% 83.17% 0.00% 0.00% 4808 4809 output psi filename:./SiC.stress.movecs 4810 4811 ----------------- 4812 cputime in seconds 4813 prologue : 1.90722300007474 4814 main loop : 7.00355499994475 4815 epilogue : 0.520708000054583 4816 total : 9.43148600007407 4817 cputime/step: 0.112960564515238 ( 62 evalulations, 4818 28 line searches) 4819 4820 ------------------------------- 4821 Time spent doing: 4822 FFTs : 1.33734400197864 2.15700645480425D-002 4823 dot products : 0.671341997105628 1.08280967275101D-002 4824 geodesic : 0.557827000855468 8.99720969121723D-003 4825 exchange correlation : 0.147935999673791 2.38606451086760D-003 4826 local pseudopotentials : 5.59600000269711D-003 9.02580645596308D-005 4827 non-local pseudopotentials : 0.838674999657087 1.35270161235014D-002 4828 hartree potentials : 1.28250002162531D-002 2.06854842197631D-004 4829 structure factors : 0.111546998610720 1.79914513888258D-003 4830 masking and packing : 0.451747001381591 7.28624195776760D-003 4831 4832 >>> JOB COMPLETED AT Thu May 13 09:23:58 2004 <<< 4833 4834 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 4835 4836 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4837 ---- ---------------- -------- -------- -------- -------- -------- -------- 4838@ 1 -38.35679138 -3.2D-03 0.00076 0.00025 0.03229 0.10709 44.0 4839 ok 4840 4841 4842 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 4843 **************************************************** 4844 * * 4845 * NWPW PSPW Calculation * 4846 * * 4847 * [ (Grassman/Stiefel manifold implementation) ] * 4848 * * 4849 * [ NorthWest Chemistry implementation ] * 4850 * * 4851 * version #5.10 06/12/02 * 4852 * * 4853 * This code was developed by Eric J. Bylaska, * 4854 * and was based upon algorithms and code * 4855 * developed by the group of Prof. John H. Weare * 4856 * * 4857 **************************************************** 4858 >>> JOB STARTED AT Thu May 13 09:23:58 2004 <<< 4859 ================ input data ======================== 4860 4861 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 4862 pseudopotential is not correctly formatted:Si.vpp 4863 4864 Generated formatted_filename: ./Si.vpp 4865 4866 pseudopotential is not correctly formatted:C.vpp 4867 4868 Generated formatted_filename: ./C.vpp 4869 4870 Error reading psi - bad unitcell 4871 - Ignored if the following parameter is set 4872 - set nwpw:psi_nolattice .true. 4873 4874 input psi filename:./SiC.stress.movecs 4875 4876 number of processors used: 1 4877 parallel mapping : slab 4878 4879 options: 4880 boundary conditions = periodic (version3) 4881 electron spin = restricted 4882 exchange-correlation = Vosko et al parameterization 4883 4884 elements involved in the cluster: 4885 1: Si core charge: 4.0 lmax= 2 4886 comment : Hamann pseudopotential 4887 pseudpotential type : 0 4888 highest angular component : 2 4889 local potential used : 2 4890 number of non-local projections: 4 4891 cutoff = 1.059 1.286 1.286 4892 4893 2: C core charge: 4.0 lmax= 2 4894 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 4895 pseudpotential type : 0 4896 highest angular component : 2 4897 local potential used : 2 4898 number of non-local projections: 4 4899 cutoff = 0.800 0.850 0.850 4900 4901 4902 total charge: 0 4903 4904 atomic composition: 4905 Si: 4 C : 4 4906 4907 number of active electrons: spin up= 16 down= 16 (fourier space) 4908 number of active orbitals : spin up= 16 down= 16 (fourier space) 4909 4910 supercell: 4911 cell_name: cell_default 4912 lattice: a1=< 8.174 0.000 0.000 > 4913 a2=< 0.000 8.174 0.000 > 4914 a3=< 0.000 0.000 8.174 > 4915 reciprocal: b1=< 0.769 0.000 0.000 > 4916 b2=< 0.000 0.769 0.000 > 4917 b3=< 0.000 0.000 0.769 > 4918 lattice: a= 8.174 b= 8.174 c= 8.174 4919 alpha= 90.000 beta= 90.000 gamma= 90.000 4920 omega= 546.1 4921 4922 density cutoff= 18.909 fft= 16x 16x 16( 1052 waves 1052 per task) 4923 wavefnc cutoff= 18.909 fft= 16x 16x 16( 1052 waves 1052 per task) 4924 ewald summation: cut radius= 2.60 and 8 4925 madelung= 1.76011888 4926 4927 technical parameters: 4928 time step= 5.80 ficticious mass= 400000.0 4929 tolerance=.100E-08 (energy) 0.100E-08 (density) 4930 4931 4932 4933 4934 4935== Energy Calculation == 4936 4937 4938 ============ Grassmann lmbfgs iteration ============ 4939 >>> ITERATION STARTED AT Thu May 13 09:24:01 2004 <<< 4940 iter. Energy DeltaE DeltaRho 4941 ------------------------------------------------------ 4942 10 -0.3835679548E+02 -0.24345E-07 0.10025E-05 4943 20 -0.3835679551E+02 -0.83405E-09 0.28153E-09 4944 *** tolerance ok. iteration terminated 4945 >>> ITERATION ENDED AT Thu May 13 09:24:03 2004 <<< 4946 4947 4948== Summary Of Results == 4949 4950 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 4951 4952 total energy : -0.3835679551E+02 ( -0.47946E+01/ion) 4953 total orbital energy: 0.5061833870E+01 ( 0.31636E+00/electron) 4954 hartree energy : 0.5025744349E+01 ( 0.31411E+00/electron) 4955 exc-corr energy : -0.1232381127E+02 ( -0.77024E+00/electron) 4956 ion-ion energy : -0.4217843197E+02 ( -0.52723E+01/ion) 4957 4958 K.S. kinetic energy : 0.2432386527E+02 ( 0.15202E+01/electron) 4959 K.S. V_l energy : -0.1579869941E+02 ( -0.98742E+00/electron) 4960 K.S. V_nl energy : 0.2594537519E+01 ( 0.16216E+00/electron) 4961 K.S. V_Hart energy : 0.1005148870E+02 ( 0.62822E+00/electron) 4962 K.S. V_xc energy : -0.1610935821E+02 ( -0.10068E+01/electron) 4963 Virial Coefficient : -0.7918984580E+00 4964 4965 orbital energies: 4966 0.3692858E+00 ( 10.049eV) 4967 0.3692858E+00 ( 10.049eV) 4968 0.3692857E+00 ( 10.049eV) 4969 0.2442774E+00 ( 6.647eV) 4970 0.2442770E+00 ( 6.647eV) 4971 0.2442764E+00 ( 6.647eV) 4972 0.2442759E+00 ( 6.647eV) 4973 0.2442752E+00 ( 6.647eV) 4974 0.2442749E+00 ( 6.647eV) 4975 0.6876719E-01 ( 1.871eV) 4976 0.6876697E-01 ( 1.871eV) 4977 0.6876687E-01 ( 1.871eV) 4978 -0.1277655E-01 ( -0.348eV) 4979 -0.1277655E-01 ( -0.348eV) 4980 -0.1277655E-01 ( -0.348eV) 4981 -0.2105684E+00 ( -5.730eV) 4982 4983 Total PSPW energy : -0.3835679551E+02 4984 4985 4986=== Spin Contamination === 4987 4988 <Sexact^2> = 0.00000000000000D+000 4989 <S^2> = 0.00000000000000D+000 4990 4991 4992 4993== Center of Charge == 4994 4995spin up ( 0.0000, 0.0000, 0.0000 ) 4996spin down ( 0.0000, 0.0000, 0.0000 ) 4997 total ( 0.0000, 0.0000, 0.0000 ) 4998ionic ( 0.0000, 0.0000, 0.0000 ) 4999crystal ( 0.0000, 0.0000, 0.0000 ) 5000 5001 5002== Crystal Dipole == 5003 5004mu = ( 0.0000, 0.0000, 0.0000 ) au 5005|mu| = 0.0000 au, 0.0001 Debye 5006 5007 5008== Molecular Dipole wrt Center of Mass == 5009 5010mu = ( 0.0000, 0.0000, 0.0000 ) au 5011|mu| = 0.0000 au, 0.0001 Debye 5012 atomic orbitals are not correctly formatted:Si.aorb 5013 5014 Generated formatted atomic orbitals, filename: ./Si.aorb 5015 5016 atomic orbitals are not correctly formatted:C.aorb 5017 5018 Generated formatted atomic orbitals, filename: ./C.aorb 5019 5020 5021 5022 5023 ************************************************************* 5024 ** ** 5025 ** PSPW Mulliken analysis ** 5026 ** ** 5027 ** Population analysis algorithm devloped by Ryoichi Kawai ** 5028 ** ** 5029 ** Thu May 13 09:24 ** 5030 ** ** 5031 ************************************************************* 5032 5033 5034== XYZ OUTPUT == 5035 5036 5037 8 5038 5039Si -2.162675 -2.162674 -2.162674 5040Si 0.000000 0.000000 2.162674 5041Si 0.000000 2.162674 -0.000003 5042Si 2.162674 0.000000 0.000003 5043C -1.081349 -1.081327 -1.081344 5044C 1.081352 1.081328 -1.081346 5045C 1.081327 -1.081359 1.081343 5046C -1.081330 1.081358 1.081348 5047 5048 5049 ===================================================== 5050 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 5051 ===================================================== 5052 5053 5054== Using pseudoatomic orbital expansion == 5055 5056 5057------------------------------------------------------------------------------ 5058 5059 5060*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69589E+00 E= 0.36929E+00 ( 10.049eV) 5061 5062NO ATOM L POPULATION 5063 s 5064 1 Si 0 0.00000 0.00000 5065 px py pz 5066 1 Si 1 0.01314 0.05985 -0.05117 -0.08333 5067 s 5068 2 Si 0 0.00000 0.00000 5069 px py pz 5070 2 Si 1 0.01315 0.05981 -0.05122 -0.08334 5071 s 5072 3 Si 0 0.00000 0.00000 5073 px py pz 5074 3 Si 1 0.01315 0.05982 -0.05117 -0.08338 5075 s 5076 4 Si 0 0.00000 0.00000 5077 px py pz 5078 4 Si 1 0.01316 0.05985 -0.05121 -0.08338 5079 s 5080 5 C 0 0.00000 0.00002 5081 px py pz 5082 5 C 1 0.23684 -0.25393 0.21727 0.35377 5083 s 5084 6 C 0 0.00000 0.00000 5085 px py pz 5086 6 C 1 0.23686 -0.25394 0.21728 0.35378 5087 s 5088 7 C 0 0.00000 -0.00001 5089 px py pz 5090 7 C 1 0.23685 -0.25395 0.21727 0.35378 5091 s 5092 8 C 0 0.00000 -0.00001 5093 px py pz 5094 8 C 1 0.23685 -0.25393 0.21727 0.35378 5095 5096 5097=== DISTRIBUTION === 5098 5099 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0132 5100 5(C ) 0.2368 6(C ) 0.2369 7(C ) 0.2369 8(C ) 0.2368 5101 5102 5103== ANGULAR MOMENTUM POPULATIONS === 5104 5105 s p d f 5106 0.0000 1.0000 0.0000 0.0000 5107 5108 5109------------------------------------------------------------------------------ 5110 5111 5112*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69589E+00 E= 0.36929E+00 ( 10.049eV) 5113 5114NO ATOM L POPULATION 5115 s 5116 1 Si 0 0.00000 0.00000 5117 px py pz 5118 1 Si 1 0.01314 -0.07943 -0.08242 -0.00642 5119 s 5120 2 Si 0 0.00000 0.00000 5121 px py pz 5122 2 Si 1 0.01315 -0.07951 -0.08241 -0.00642 5123 s 5124 3 Si 0 0.00000 0.00000 5125 px py pz 5126 3 Si 1 0.01315 -0.07950 -0.08241 -0.00643 5127 s 5128 4 Si 0 0.00000 0.00000 5129 px py pz 5130 4 Si 1 0.01314 -0.07944 -0.08242 -0.00644 5131 s 5132 5 C 0 0.00000 0.00001 5133 px py pz 5134 5 C 1 0.23685 0.33729 0.34978 0.02729 5135 s 5136 6 C 0 0.00000 -0.00001 5137 px py pz 5138 6 C 1 0.23685 0.33728 0.34978 0.02729 5139 s 5140 7 C 0 0.00000 -0.00001 5141 px py pz 5142 7 C 1 0.23685 0.33729 0.34978 0.02728 5143 s 5144 8 C 0 0.00000 0.00000 5145 px py pz 5146 8 C 1 0.23685 0.33729 0.34978 0.02729 5147 5148 5149=== DISTRIBUTION === 5150 5151 1(Si) 0.0131 2(Si) 0.0132 3(Si) 0.0132 4(Si) 0.0131 5152 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2369 5153 5154 5155== ANGULAR MOMENTUM POPULATIONS === 5156 5157 s p d f 5158 0.0000 1.0000 0.0000 0.0000 5159 5160 5161------------------------------------------------------------------------------ 5162 5163 5164*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69589E+00 E= 0.36929E+00 ( 10.049eV) 5165 5166NO ATOM L POPULATION 5167 s 5168 1 Si 0 0.00000 0.00000 5169 px py pz 5170 1 Si 1 0.01314 0.05706 -0.06109 0.07846 5171 s 5172 2 Si 0 0.00000 0.00000 5173 px py pz 5174 2 Si 1 0.01315 0.05702 -0.06116 0.07846 5175 s 5176 3 Si 0 0.00000 0.00000 5177 px py pz 5178 3 Si 1 0.01315 0.05703 -0.06110 0.07850 5179 s 5180 4 Si 0 0.00000 0.00000 5181 px py pz 5182 4 Si 1 0.01316 0.05705 -0.06115 0.07851 5183 s 5184 5 C 0 0.00000 0.00000 5185 px py pz 5186 5 C 1 0.23686 -0.24209 0.25943 -0.33309 5187 s 5188 6 C 0 0.00000 -0.00002 5189 px py pz 5190 6 C 1 0.23684 -0.24208 0.25942 -0.33308 5191 s 5192 7 C 0 0.00000 0.00002 5193 px py pz 5194 7 C 1 0.23685 -0.24208 0.25943 -0.33309 5195 s 5196 8 C 0 0.00000 0.00000 5197 px py pz 5198 8 C 1 0.23685 -0.24209 0.25942 -0.33309 5199 5200 5201=== DISTRIBUTION === 5202 5203 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0132 5204 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2369 5205 5206 5207== ANGULAR MOMENTUM POPULATIONS === 5208 5209 s p d f 5210 0.0000 1.0000 0.0000 0.0000 5211 5212 5213------------------------------------------------------------------------------ 5214 5215 5216*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24428E+00 ( 6.647eV) 5217 5218NO ATOM L POPULATION 5219 s 5220 1 Si 0 0.00000 0.00000 5221 px py pz 5222 1 Si 1 0.09056 0.25110 0.16580 0.00487 5223 s 5224 2 Si 0 0.00000 0.00000 5225 px py pz 5226 2 Si 1 0.11157 -0.18365 0.27897 -0.00486 5227 s 5228 3 Si 0 0.00000 0.00000 5229 px py pz 5230 3 Si 1 0.06136 0.18365 -0.16579 -0.01194 5231 s 5232 4 Si 0 0.00000 0.00000 5233 px py pz 5234 4 Si 1 0.14101 -0.25110 -0.27896 0.01194 5235 s 5236 5 C 0 0.00000 0.00000 5237 px py pz 5238 5 C 1 0.11118 -0.26553 -0.05111 -0.19509 5239 s 5240 6 C 0 0.00000 0.00001 5241 px py pz 5242 6 C 1 0.11414 -0.27411 -0.03072 0.19509 5243 s 5244 7 C 0 0.00000 0.00001 5245 px py pz 5246 7 C 1 0.18824 0.27411 0.05111 -0.33240 5247 s 5248 8 C 0 0.00000 -0.00001 5249 px py pz 5250 8 C 1 0.18194 0.26552 0.03072 0.33240 5251 5252 5253=== DISTRIBUTION === 5254 5255 1(Si) 0.0906 2(Si) 0.1116 3(Si) 0.0614 4(Si) 0.1410 5256 5(C ) 0.1112 6(C ) 0.1141 7(C ) 0.1882 8(C ) 0.1819 5257 5258 5259== ANGULAR MOMENTUM POPULATIONS === 5260 5261 s p d f 5262 0.0000 1.0000 0.0000 0.0000 5263 5264 5265------------------------------------------------------------------------------ 5266 5267 5268*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24428E+00 ( 6.647eV) 5269 5270NO ATOM L POPULATION 5271 s 5272 1 Si 0 0.00000 0.00000 5273 px py pz 5274 1 Si 1 0.08675 -0.16411 0.24427 -0.01214 5275 s 5276 2 Si 0 0.00000 0.00000 5277 px py pz 5278 2 Si 1 0.11364 -0.28177 -0.18466 0.01214 5279 s 5280 3 Si 0 0.00000 0.00000 5281 px py pz 5282 3 Si 1 0.14107 0.28177 -0.24427 -0.04485 5283 s 5284 4 Si 0 0.00000 0.00000 5285 px py pz 5286 4 Si 1 0.06304 0.16410 0.18467 0.04485 5287 s 5288 5 C 0 0.00000 0.00000 5289 px py pz 5290 5 C 1 0.17279 -0.00158 0.25065 -0.33160 5291 s 5292 6 C 0 0.00000 0.00001 5293 px py pz 5294 6 C 1 0.19926 -0.07073 0.29034 0.33160 5295 s 5296 7 C 0 0.00000 -0.00001 5297 px py pz 5298 7 C 1 0.10349 0.07074 -0.25066 0.18884 5299 s 5300 8 C 0 0.00000 0.00001 5301 px py pz 5302 8 C 1 0.11996 0.00159 -0.29034 -0.18884 5303 5304 5305=== DISTRIBUTION === 5306 5307 1(Si) 0.0867 2(Si) 0.1136 3(Si) 0.1411 4(Si) 0.0630 5308 5(C ) 0.1728 6(C ) 0.1993 7(C ) 0.1035 8(C ) 0.1200 5309 5310 5311== ANGULAR MOMENTUM POPULATIONS === 5312 5313 s p d f 5314 0.0000 1.0000 0.0000 0.0000 5315 5316 5317------------------------------------------------------------------------------ 5318 5319 5320*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24428E+00 ( 6.647eV) 5321 5322NO ATOM L POPULATION 5323 s 5324 1 Si 0 0.00000 0.00000 5325 px py pz 5326 1 Si 1 0.00387 -0.00772 0.06175 0.00119 5327 s 5328 2 Si 0 0.00000 0.00000 5329 px py pz 5330 2 Si 1 0.00020 -0.00409 -0.01341 -0.00120 5331 s 5332 3 Si 0 0.00000 0.00001 5333 px py pz 5334 3 Si 1 0.20201 0.00409 -0.06175 0.44518 5335 s 5336 4 Si 0 0.00000 0.00001 5337 px py pz 5338 4 Si 1 0.19842 0.00772 0.01341 -0.44517 5339 s 5340 5 C 0 0.00000 0.00000 5341 px py pz 5342 5 C 1 0.16842 -0.30012 0.27651 -0.04340 5343 s 5344 6 C 0 0.00000 0.00000 5345 px py pz 5346 6 C 1 0.12893 0.24147 -0.26218 0.04339 5347 s 5348 7 C 0 0.00000 -0.00001 5349 px py pz 5350 7 C 1 0.13705 -0.24147 -0.27651 0.04781 5351 s 5352 8 C 0 0.00000 0.00000 5353 px py pz 5354 8 C 1 0.16110 0.30012 0.26218 -0.04780 5355 5356 5357=== DISTRIBUTION === 5358 5359 1(Si) 0.0039 2(Si) 0.0002 3(Si) 0.2020 4(Si) 0.1984 5360 5(C ) 0.1684 6(C ) 0.1289 7(C ) 0.1371 8(C ) 0.1611 5361 5362 5363== ANGULAR MOMENTUM POPULATIONS === 5364 5365 s p d f 5366 0.0000 1.0000 0.0000 0.0000 5367 5368 5369------------------------------------------------------------------------------ 5370 5371 5372*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24428E+00 ( 6.647eV) 5373 5374NO ATOM L POPULATION 5375 s 5376 1 Si 0 0.00000 0.00000 5377 px py pz 5378 1 Si 1 0.19830 0.05343 0.01964 0.44166 5379 s 5380 2 Si 0 0.00000 0.00000 5381 px py pz 5382 2 Si 1 0.19899 0.00837 -0.06216 -0.44165 5383 s 5384 3 Si 0 0.00000 0.00000 5385 px py pz 5386 3 Si 1 0.00048 -0.00837 -0.01963 -0.00478 5387 s 5388 4 Si 0 0.00000 0.00000 5389 px py pz 5390 4 Si 1 0.00674 -0.05343 0.06215 0.00478 5391 s 5392 5 C 0 0.00000 0.00000 5393 px py pz 5394 5 C 1 0.15822 -0.23924 -0.30832 -0.07696 5395 s 5396 6 C 0 0.00000 0.00000 5397 px py pz 5398 6 C 1 0.14495 0.29083 0.23334 0.07695 5399 s 5400 7 C 0 0.00000 0.00000 5401 px py pz 5402 7 C 1 0.18014 -0.29083 0.30832 0.02228 5403 s 5404 8 C 0 0.00000 0.00000 5405 px py pz 5406 8 C 1 0.11218 0.23924 -0.23334 -0.02228 5407 5408 5409=== DISTRIBUTION === 5410 5411 1(Si) 0.1983 2(Si) 0.1990 3(Si) 0.0005 4(Si) 0.0067 5412 5(C ) 0.1582 6(C ) 0.1450 7(C ) 0.1801 8(C ) 0.1122 5413 5414 5415== ANGULAR MOMENTUM POPULATIONS === 5416 5417 s p d f 5418 0.0000 1.0000 0.0000 0.0000 5419 5420 5421------------------------------------------------------------------------------ 5422 5423 5424*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24428E+00 ( 6.647eV) 5425 5426NO ATOM L POPULATION 5427 s 5428 1 Si 0 0.00000 0.00000 5429 px py pz 5430 1 Si 1 0.11388 -0.26297 -0.19681 0.07739 5431 s 5432 2 Si 0 0.00000 0.00000 5433 px py pz 5434 2 Si 1 0.09359 -0.17947 0.23536 -0.07738 5435 s 5436 3 Si 0 0.00000 0.00000 5437 px py pz 5438 3 Si 1 0.07172 0.17948 0.19679 0.02797 5439 s 5440 4 Si 0 0.00000 0.00000 5441 px py pz 5442 4 Si 1 0.12532 0.26297 -0.23534 -0.02797 5443 s 5444 5 C 0 0.00000 0.00000 5445 px py pz 5446 5 C 1 0.16233 -0.08730 0.23844 0.31282 5447 s 5448 6 C 0 0.00000 0.00000 5449 px py pz 5450 6 C 1 0.18854 0.04053 0.29839 -0.31282 5451 s 5452 7 C 0 0.00000 0.00000 5453 px py pz 5454 7 C 1 0.10323 -0.04053 -0.23844 -0.21152 5455 s 5456 8 C 0 0.00000 0.00000 5457 px py pz 5458 8 C 1 0.14140 0.08730 -0.29839 0.21152 5459 5460 5461=== DISTRIBUTION === 5462 5463 1(Si) 0.1139 2(Si) 0.0936 3(Si) 0.0717 4(Si) 0.1253 5464 5(C ) 0.1623 6(C ) 0.1885 7(C ) 0.1032 8(C ) 0.1414 5465 5466 5467== ANGULAR MOMENTUM POPULATIONS === 5468 5469 s p d f 5470 0.0000 1.0000 0.0000 0.0000 5471 5472 5473------------------------------------------------------------------------------ 5474 5475 5476*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24427E+00 ( 6.647eV) 5477 5478NO ATOM L POPULATION 5479 s 5480 1 Si 0 0.00000 0.00000 5481 px py pz 5482 1 Si 1 0.11341 0.20052 -0.26864 -0.03217 5483 s 5484 2 Si 0 0.00000 0.00000 5485 px py pz 5486 2 Si 1 0.08877 -0.23840 -0.17578 0.03217 5487 s 5488 3 Si 0 0.00000 0.00000 5489 px py pz 5490 3 Si 1 0.13011 0.23839 0.26864 0.03334 5491 s 5492 4 Si 0 0.00000 0.00000 5493 px py pz 5494 4 Si 1 0.07221 -0.20050 0.17578 -0.03334 5495 s 5496 5 C 0 0.00000 0.00000 5497 px py pz 5498 5 C 1 0.12032 0.26890 0.06272 -0.20993 5499 s 5500 6 C 0 0.00000 0.00000 5501 px py pz 5502 6 C 1 0.11743 0.27032 -0.01677 0.20993 5503 s 5504 7 C 0 0.00000 0.00000 5505 px py pz 5506 7 C 1 0.18109 -0.27033 -0.06273 -0.32261 5507 s 5508 8 C 0 0.00000 0.00000 5509 px py pz 5510 8 C 1 0.17667 -0.26891 0.01676 0.32261 5511 5512 5513=== DISTRIBUTION === 5514 5515 1(Si) 0.1134 2(Si) 0.0888 3(Si) 0.1301 4(Si) 0.0722 5516 5(C ) 0.1203 6(C ) 0.1174 7(C ) 0.1811 8(C ) 0.1767 5517 5518 5519== ANGULAR MOMENTUM POPULATIONS === 5520 5521 s p d f 5522 0.0000 1.0000 0.0000 0.0000 5523 5524 5525------------------------------------------------------------------------------ 5526 5527 5528*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68767E-01 ( 1.871eV) 5529 5530NO ATOM L POPULATION 5531 s 5532 1 Si 0 0.18912 0.43488 5533 px py pz 5534 1 Si 1 0.00000 0.00000 0.00000 0.00000 5535 s 5536 2 Si 0 0.04021 -0.20052 5537 px py pz 5538 2 Si 1 0.00000 0.00000 0.00000 0.00000 5539 s 5540 3 Si 0 0.01985 -0.14088 5541 px py pz 5542 3 Si 1 0.00000 0.00000 0.00000 0.00000 5543 s 5544 4 Si 0 0.00874 -0.09347 5545 px py pz 5546 4 Si 1 0.00000 0.00000 0.00000 0.00000 5547 s 5548 5 C 0 0.00000 0.00001 5549 px py pz 5550 5 C 1 0.18552 0.28955 0.24935 0.19876 5551 s 5552 6 C 0 0.00000 0.00001 5553 px py pz 5554 6 C 1 0.18552 -0.28955 -0.24935 0.19876 5555 s 5556 7 C 0 0.00000 0.00001 5557 px py pz 5558 7 C 1 0.18552 -0.28955 0.24935 -0.19876 5559 s 5560 8 C 0 0.00000 0.00000 5561 px py pz 5562 8 C 1 0.18552 0.28955 -0.24935 -0.19876 5563 5564 5565=== DISTRIBUTION === 5566 5567 1(Si) 0.1891 2(Si) 0.0402 3(Si) 0.0198 4(Si) 0.0087 5568 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 5569 5570 5571== ANGULAR MOMENTUM POPULATIONS === 5572 5573 s p d f 5574 0.2579 0.7421 0.0000 0.0000 5575 5576 5577------------------------------------------------------------------------------ 5578 5579 5580*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68767E-01 ( 1.871eV) 5581 5582NO ATOM L POPULATION 5583 s 5584 1 Si 0 0.00204 0.04522 5585 px py pz 5586 1 Si 1 0.00000 0.00000 0.00000 0.00001 5587 s 5588 2 Si 0 0.13764 0.37100 5589 px py pz 5590 2 Si 1 0.00000 0.00000 0.00000 0.00001 5591 s 5592 3 Si 0 0.11145 -0.33383 5593 px py pz 5594 3 Si 1 0.00000 0.00000 0.00000 0.00000 5595 s 5596 4 Si 0 0.00679 -0.08238 5597 px py pz 5598 4 Si 1 0.00000 0.00000 0.00000 -0.00001 5599 s 5600 5 C 0 0.00000 0.00000 5601 px py pz 5602 5 C 1 0.18552 -0.03152 -0.24478 0.35300 5603 s 5604 6 C 0 0.00000 0.00000 5605 px py pz 5606 6 C 1 0.18552 0.03152 0.24478 0.35300 5607 s 5608 7 C 0 0.00000 0.00000 5609 px py pz 5610 7 C 1 0.18552 0.03152 -0.24478 -0.35300 5611 s 5612 8 C 0 0.00000 0.00000 5613 px py pz 5614 8 C 1 0.18552 -0.03152 0.24478 -0.35300 5615 5616 5617=== DISTRIBUTION === 5618 5619 1(Si) 0.0020 2(Si) 0.1376 3(Si) 0.1114 4(Si) 0.0068 5620 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 5621 5622 5623== ANGULAR MOMENTUM POPULATIONS === 5624 5625 s p d f 5626 0.2579 0.7421 0.0000 0.0000 5627 5628 5629------------------------------------------------------------------------------ 5630 5631 5632*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68767E-01 ( 1.871eV) 5633 5634NO ATOM L POPULATION 5635 s 5636 1 Si 0 0.00227 0.04766 5637 px py pz 5638 1 Si 1 0.00000 0.00000 0.00000 -0.00002 5639 s 5640 2 Si 0 0.01559 0.12485 5641 px py pz 5642 2 Si 1 0.00000 0.00000 0.00000 -0.00002 5643 s 5644 3 Si 0 0.06215 0.24929 5645 px py pz 5646 3 Si 1 0.00000 0.00000 0.00000 0.00002 5647 s 5648 4 Si 0 0.17791 -0.42180 5649 px py pz 5650 4 Si 1 0.00000 0.00000 0.00000 0.00001 5651 s 5652 5 C 0 0.00000 0.00001 5653 px py pz 5654 5 C 1 0.18552 -0.31731 0.25185 0.14631 5655 s 5656 6 C 0 0.00000 0.00001 5657 px py pz 5658 6 C 1 0.18552 0.31731 -0.25185 0.14631 5659 s 5660 7 C 0 0.00000 0.00000 5661 px py pz 5662 7 C 1 0.18552 0.31731 0.25185 -0.14630 5663 s 5664 8 C 0 0.00000 0.00000 5665 px py pz 5666 8 C 1 0.18552 -0.31731 -0.25185 -0.14630 5667 5668 5669=== DISTRIBUTION === 5670 5671 1(Si) 0.0023 2(Si) 0.0156 3(Si) 0.0621 4(Si) 0.1779 5672 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 5673 5674 5675== ANGULAR MOMENTUM POPULATIONS === 5676 5677 s p d f 5678 0.2579 0.7421 0.0000 0.0000 5679 5680 5681------------------------------------------------------------------------------ 5682 5683 5684*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12777E-01 ( -0.348eV) 5685 5686NO ATOM L POPULATION 5687 s 5688 1 Si 0 0.00000 0.00000 5689 px py pz 5690 1 Si 1 0.17326 0.37406 0.17943 0.03391 5691 s 5692 2 Si 0 0.00000 0.00000 5693 px py pz 5694 2 Si 1 0.17326 -0.37406 -0.17943 0.03391 5695 s 5696 3 Si 0 0.00000 0.00000 5697 px py pz 5698 3 Si 1 0.17326 -0.37406 0.17943 -0.03391 5699 s 5700 4 Si 0 0.00000 0.00000 5701 px py pz 5702 4 Si 1 0.17327 0.37406 -0.17943 -0.03391 5703 s 5704 5 C 0 0.15281 -0.39091 5705 px py pz 5706 5 C 1 0.00000 0.00000 0.00000 0.00000 5707 s 5708 6 C 0 0.11956 0.34577 5709 px py pz 5710 6 C 1 0.00000 0.00001 0.00000 0.00000 5711 s 5712 7 C 0 0.02313 0.15209 5713 px py pz 5714 7 C 1 0.00000 0.00000 0.00000 0.00000 5715 s 5716 8 C 0 0.01144 -0.10696 5717 px py pz 5718 8 C 1 0.00000 0.00000 0.00000 0.00000 5719 5720 5721=== DISTRIBUTION === 5722 5723 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 5724 5(C ) 0.1528 6(C ) 0.1196 7(C ) 0.0231 8(C ) 0.0114 5725 5726 5727== ANGULAR MOMENTUM POPULATIONS === 5728 5729 s p d f 5730 0.3069 0.6931 0.0000 0.0000 5731 5732 5733------------------------------------------------------------------------------ 5734 5735 5736*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12777E-01 ( -0.348eV) 5737 5738NO ATOM L POPULATION 5739 s 5740 1 Si 0 0.00000 0.00000 5741 px py pz 5742 1 Si 1 0.17326 0.18208 -0.36062 -0.10031 5743 s 5744 2 Si 0 0.00000 0.00000 5745 px py pz 5746 2 Si 1 0.17326 -0.18208 0.36063 -0.10031 5747 s 5748 3 Si 0 0.00000 0.00000 5749 px py pz 5750 3 Si 1 0.17327 -0.18208 -0.36063 0.10031 5751 s 5752 4 Si 0 0.00000 0.00000 5753 px py pz 5754 4 Si 1 0.17327 0.18208 0.36063 0.10031 5755 s 5756 5 C 0 0.03444 0.18558 5757 px py pz 5758 5 C 1 0.00000 0.00000 0.00000 0.00000 5759 s 5760 6 C 0 0.00271 -0.05207 5761 px py pz 5762 6 C 1 0.00000 0.00000 0.00000 0.00000 5763 s 5764 7 C 0 0.08668 0.29441 5765 px py pz 5766 7 C 1 0.00000 0.00000 -0.00001 0.00000 5767 s 5768 8 C 0 0.18311 -0.42792 5769 px py pz 5770 8 C 1 0.00000 0.00000 -0.00001 0.00000 5771 5772 5773=== DISTRIBUTION === 5774 5775 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 5776 5(C ) 0.0344 6(C ) 0.0027 7(C ) 0.0867 8(C ) 0.1831 5777 5778 5779== ANGULAR MOMENTUM POPULATIONS === 5780 5781 s p d f 5782 0.3069 0.6931 0.0000 0.0000 5783 5784 5785------------------------------------------------------------------------------ 5786 5787 5788*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12777E-01 ( -0.348eV) 5789 5790NO ATOM L POPULATION 5791 s 5792 1 Si 0 0.00000 0.00000 5793 px py pz 5794 1 Si 1 0.17326 -0.01386 0.10497 -0.40256 5795 s 5796 2 Si 0 0.00000 0.00000 5797 px py pz 5798 2 Si 1 0.17327 0.01386 -0.10497 -0.40256 5799 s 5800 3 Si 0 0.00000 -0.00001 5801 px py pz 5802 3 Si 1 0.17326 0.01386 0.10497 0.40256 5803 s 5804 4 Si 0 0.00000 0.00001 5805 px py pz 5806 4 Si 1 0.17327 -0.01386 -0.10497 0.40256 5807 s 5808 5 C 0 0.04296 0.20726 5809 px py pz 5810 5 C 1 0.00000 0.00001 -0.00001 0.00000 5811 s 5812 6 C 0 0.10793 0.32853 5813 px py pz 5814 6 C 1 0.00000 -0.00001 0.00001 -0.00001 5815 s 5816 7 C 0 0.12040 -0.34698 5817 px py pz 5818 7 C 1 0.00000 -0.00001 0.00000 -0.00001 5819 s 5820 8 C 0 0.03565 -0.18882 5821 px py pz 5822 8 C 1 0.00000 0.00001 0.00001 0.00000 5823 5824 5825=== DISTRIBUTION === 5826 5827 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 5828 5(C ) 0.0430 6(C ) 0.1079 7(C ) 0.1204 8(C ) 0.0357 5829 5830 5831== ANGULAR MOMENTUM POPULATIONS === 5832 5833 s p d f 5834 0.3069 0.6931 0.0000 0.0000 5835 5836 5837------------------------------------------------------------------------------ 5838 5839 5840*** ORBITAL= 16*** SPIN=BOTH SUM= 0.35592E+01 E=-0.21057E+00 ( -5.730eV) 5841 5842NO ATOM L POPULATION 5843 s 5844 1 Si 0 0.15189 0.38973 5845 px py pz 5846 1 Si 1 0.00000 0.00000 0.00000 0.00000 5847 s 5848 2 Si 0 0.15189 0.38973 5849 px py pz 5850 2 Si 1 0.00000 0.00000 0.00000 0.00000 5851 s 5852 3 Si 0 0.15189 0.38973 5853 px py pz 5854 3 Si 1 0.00000 0.00000 0.00000 0.00000 5855 s 5856 4 Si 0 0.15189 0.38973 5857 px py pz 5858 4 Si 1 0.00000 0.00000 0.00000 0.00000 5859 s 5860 5 C 0 0.09811 0.31323 5861 px py pz 5862 5 C 1 0.00000 0.00000 0.00000 0.00000 5863 s 5864 6 C 0 0.09811 0.31323 5865 px py pz 5866 6 C 1 0.00000 0.00000 0.00000 0.00000 5867 s 5868 7 C 0 0.09811 0.31323 5869 px py pz 5870 7 C 1 0.00000 0.00000 0.00000 0.00000 5871 s 5872 8 C 0 0.09811 0.31323 5873 px py pz 5874 8 C 1 0.00000 0.00000 0.00000 0.00000 5875 5876 5877=== DISTRIBUTION === 5878 5879 1(Si) 0.1519 2(Si) 0.1519 3(Si) 0.1519 4(Si) 0.1519 5880 5(C ) 0.0981 6(C ) 0.0981 7(C ) 0.0981 8(C ) 0.0981 5881 5882 5883== ANGULAR MOMENTUM POPULATIONS === 5884 5885 s p d f 5886 1.0000 0.0000 0.0000 0.0000 5887 5888 5889 ======================================== 5890 | POPULATION ANALYSIS ON EACH ATOM | 5891 ======================================== 5892 5893 5894NO ATOM SPIN TOTAL s p d f 5895 1 Si UP 1.51132 0.34533 1.16599 5896 1 Si DOWN 1.51132 0.34533 1.16599 5897 2 Si UP 1.51133 0.34533 1.16600 5898 2 Si DOWN 1.51133 0.34533 1.16600 5899 3 Si UP 1.51133 0.34533 1.16600 5900 3 Si DOWN 1.51133 0.34533 1.16600 5901 4 Si UP 1.51133 0.34533 1.16600 5902 4 Si DOWN 1.51133 0.34533 1.16600 5903 5 C UP 2.48867 0.32832 2.16036 5904 5 C DOWN 2.48867 0.32832 2.16036 5905 6 C UP 2.48867 0.32832 2.16036 5906 6 C DOWN 2.48867 0.32832 2.16036 5907 7 C UP 2.48867 0.32832 2.16036 5908 7 C DOWN 2.48867 0.32832 2.16036 5909 8 C UP 2.48867 0.32832 2.16036 5910 8 C DOWN 2.48867 0.32832 2.16036 5911 5912 5913 5914=== TOTAL ANGULAR MOMENTUM POPULATION === 5915 5916 SPIN s p d f 5917 UP 16.84% 83.16% 0.00% 0.00% 5918 UP 16.84% 83.16% 0.00% 0.00% 5919 TOTAL 16.84% 83.16% 0.00% 0.00% 5920 5921 output psi filename:./SiC.stress.movecs 5922 5923 ----------------- 5924 cputime in seconds 5925 prologue : 2.10466900002211 5926 main loop : 2.83150600001682 5927 epilogue : 0.508988999994472 5928 total : 5.44516400003340 5929 cputime/step: 7.45133157899162D-002 ( 38 evalulations, 5930 17 line searches) 5931 5932 ------------------------------- 5933 Time spent doing: 5934 FFTs : 0.817364001064561 2.15095789753832D-002 5935 dot products : 0.372688999865204 9.80760525961063D-003 5936 geodesic : 0.324746999423951 8.54597366905134D-003 5937 exchange correlation : 9.40170004032552D-002 2.47413158955935D-003 5938 local pseudopotentials : 1.00499996915460D-003 2.64473676093315D-005 5939 non-local pseudopotentials : 0.431656999513507 1.13593947240397D-002 5940 hartree potentials : 7.76099995709956D-003 2.04236840976304D-004 5941 structure factors : 9.17950008297339D-002 2.41565791657194D-003 5942 masking and packing : 0.299462001421489 7.88057898477602D-003 5943 5944 >>> JOB COMPLETED AT Thu May 13 09:24:04 2004 <<< 5945 5946 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 5947 Line search: 5948 step= 1.00 grad=-8.7D-06 hess= 4.5D-06 energy= -38.356796 mode=accept 5949 new step= 1.00 predicted energy= -38.356796 5950 5951 -------- 5952 Step 2 5953 -------- 5954 5955 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 5956 **************************************************** 5957 * * 5958 * NWPW PSPW Calculation * 5959 * * 5960 * [ (Grassman/Stiefel manifold implementation) ] * 5961 * * 5962 * [ NorthWest Chemistry implementation ] * 5963 * * 5964 * version #5.10 06/12/02 * 5965 * * 5966 * This code was developed by Eric J. Bylaska, * 5967 * and was based upon algorithms and code * 5968 * developed by the group of Prof. John H. Weare * 5969 * * 5970 **************************************************** 5971 >>> JOB STARTED AT Thu May 13 09:24:04 2004 <<< 5972 ================ input data ======================== 5973 5974 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 5975 5976 input psi filename:./SiC.stress.movecs 5977 5978 number of processors used: 1 5979 parallel mapping : slab 5980 5981 options: 5982 boundary conditions = periodic (version3) 5983 electron spin = restricted 5984 exchange-correlation = Vosko et al parameterization 5985 5986 elements involved in the cluster: 5987 1: Si core charge: 4.0 lmax= 2 5988 comment : Hamann pseudopotential 5989 pseudpotential type : 0 5990 highest angular component : 2 5991 local potential used : 2 5992 number of non-local projections: 4 5993 cutoff = 1.059 1.286 1.286 5994 5995 2: C core charge: 4.0 lmax= 2 5996 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 5997 pseudpotential type : 0 5998 highest angular component : 2 5999 local potential used : 2 6000 number of non-local projections: 4 6001 cutoff = 0.800 0.850 0.850 6002 6003 6004 total charge: 0 6005 6006 atomic composition: 6007 Si: 4 C : 4 6008 6009 number of active electrons: spin up= 16 down= 16 (fourier space) 6010 number of active orbitals : spin up= 16 down= 16 (fourier space) 6011 6012 supercell: 6013 cell_name: cell_default 6014 lattice: a1=< 8.174 0.000 0.000 > 6015 a2=< 0.000 8.174 0.000 > 6016 a3=< 0.000 0.000 8.174 > 6017 reciprocal: b1=< 0.769 0.000 0.000 > 6018 b2=< 0.000 0.769 0.000 > 6019 b3=< 0.000 0.000 0.769 > 6020 lattice: a= 8.174 b= 8.174 c= 8.174 6021 alpha= 90.000 beta= 90.000 gamma= 90.000 6022 omega= 546.1 6023 6024 density cutoff= 18.909 fft= 16x 16x 16( 1052 waves 1052 per task) 6025 wavefnc cutoff= 18.909 fft= 16x 16x 16( 1052 waves 1052 per task) 6026 ewald summation: cut radius= 2.60 and 8 6027 madelung= 1.76011888 6028 6029 technical parameters: 6030 time step= 5.80 ficticious mass= 400000.0 6031 tolerance=.100E-08 (energy) 0.100E-08 (density) 6032 6033 6034 6035 6036 6037== Energy Calculation == 6038 6039 6040 ============ Grassmann lmbfgs iteration ============ 6041 >>> ITERATION STARTED AT Thu May 13 09:24:05 2004 <<< 6042 iter. Energy DeltaE DeltaRho 6043 ------------------------------------------------------ 6044 10 -0.3835679551E+02 -0.40010E-09 0.62304E-12 6045 *** tolerance ok. iteration terminated 6046 >>> ITERATION ENDED AT Thu May 13 09:24:06 2004 <<< 6047 6048 6049== Summary Of Results == 6050 6051 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 6052 6053 total energy : -0.3835679551E+02 ( -0.47946E+01/ion) 6054 total orbital energy: 0.5061833449E+01 ( 0.31636E+00/electron) 6055 hartree energy : 0.5025743879E+01 ( 0.31411E+00/electron) 6056 exc-corr energy : -0.1232381111E+02 ( -0.77024E+00/electron) 6057 ion-ion energy : -0.4217843197E+02 ( -0.52723E+01/ion) 6058 6059 K.S. kinetic energy : 0.2432386460E+02 ( 0.15202E+01/electron) 6060 K.S. V_l energy : -0.1579869890E+02 ( -0.98742E+00/electron) 6061 K.S. V_nl energy : 0.2594537986E+01 ( 0.16216E+00/electron) 6062 K.S. V_Hart energy : 0.1005148776E+02 ( 0.62822E+00/electron) 6063 K.S. V_xc energy : -0.1610935800E+02 ( -0.10068E+01/electron) 6064 Virial Coefficient : -0.7918984696E+00 6065 6066 orbital energies: 6067 0.3692858E+00 ( 10.049eV) 6068 0.3692858E+00 ( 10.049eV) 6069 0.3692857E+00 ( 10.049eV) 6070 0.2442773E+00 ( 6.647eV) 6071 0.2442770E+00 ( 6.647eV) 6072 0.2442764E+00 ( 6.647eV) 6073 0.2442759E+00 ( 6.647eV) 6074 0.2442752E+00 ( 6.647eV) 6075 0.2442748E+00 ( 6.647eV) 6076 0.6876719E-01 ( 1.871eV) 6077 0.6876696E-01 ( 1.871eV) 6078 0.6876685E-01 ( 1.871eV) 6079 -0.1277656E-01 ( -0.348eV) 6080 -0.1277657E-01 ( -0.348eV) 6081 -0.1277657E-01 ( -0.348eV) 6082 -0.2105684E+00 ( -5.730eV) 6083 6084 Total PSPW energy : -0.3835679551E+02 6085 6086 6087=== Spin Contamination === 6088 6089 <Sexact^2> = 0.00000000000000D+000 6090 <S^2> = 0.00000000000000D+000 6091 6092 6093 6094== Center of Charge == 6095 6096spin up ( 0.0000, 0.0000, 0.0000 ) 6097spin down ( 0.0000, 0.0000, 0.0000 ) 6098 total ( 0.0000, 0.0000, 0.0000 ) 6099ionic ( 0.0000, 0.0000, 0.0000 ) 6100crystal ( 0.0000, 0.0000, 0.0000 ) 6101 6102 6103== Crystal Dipole == 6104 6105mu = ( 0.0000, 0.0000, 0.0000 ) au 6106|mu| = 0.0000 au, 0.0001 Debye 6107 6108 6109== Molecular Dipole wrt Center of Mass == 6110 6111mu = ( 0.0000, 0.0000, 0.0000 ) au 6112|mu| = 0.0000 au, 0.0001 Debye 6113 6114 6115== Gradient Calculation == 6116 6117 6118Translation force removed: ( 0.00000 0.00000 0.00000) 6119 6120 6121 ============= Ion Gradients ================= 6122 Ion Positions: 6123 1 Si ( -4.08686 -4.08686 -4.08686 ) 6124 2 Si ( 0.00000 0.00000 4.08686 ) 6125 3 Si ( 0.00000 4.08686 -0.00001 ) 6126 4 Si ( 4.08686 0.00000 0.00001 ) 6127 5 C ( -2.04345 -2.04341 -2.04344 ) 6128 6 C ( 2.04346 2.04342 -2.04345 ) 6129 7 C ( 2.04341 -2.04347 2.04344 ) 6130 8 C ( -2.04342 2.04347 2.04345 ) 6131 Ion Forces: 6132 1 Si ( 0.00000 0.00000 0.00000 ) 6133 2 Si ( 0.00000 0.00000 0.00000 ) 6134 3 Si ( 0.00000 0.00000 0.00000 ) 6135 4 Si ( 0.00000 0.00000 0.00000 ) 6136 5 C ( 0.00000 0.00000 0.00000 ) 6137 6 C ( 0.00000 0.00000 0.00000 ) 6138 7 C ( 0.00000 0.00000 0.00000 ) 6139 8 C ( 0.00000 0.00000 0.00000 ) 6140 C.O.M. ( 0.00000 0.00000 0.00000 ) 6141 =============================================== 6142 |F|= 0.4028263950E-05 6143 6144 6145 pseudopotential is not correctly formatted:Si.vpp2 6146 6147 Outputing formatted_stress_filename: ./Si.vpp2 6148 6149 pseudopotential is not correctly formatted:C.vpp2 6150 6151 Outputing formatted_stress_filename: ./C.vpp2 6152 6153 6154 6155====================== 6156= Stress calculation = 6157====================== 6158 6159 6160 ============= total gradient ============== 6161 S = ( 0.00004 0.00000 0.00000 ) 6162 ( 0.00000 0.00004 0.00000 ) 6163 ( 0.00000 0.00000 0.00004 ) 6164 =================================================== 6165 |S| = 0.61159E-04 6166 pressure = 0.353E-04 au 6167 = 0.104E-01 Mbar 6168 = 0.104E+01 GPa 6169 = 0.103E+05 atm 6170 6171 6172====================== 6173= Stress calculation = 6174====================== 6175 6176 6177 ============= Internal Stress Tensor ============== 6178 S = ( 0.00000 0.00000 0.00000 ) 6179 ( 0.00000 0.00000 0.00000 ) 6180 ( 0.00000 0.00000 0.00000 ) 6181 =================================================== 6182 |S| = 0.91541E-06 6183 pressure = -.529E-06 au 6184 = -.155E-03 Mbar 6185 = -.155E-01 GPa 6186 = -.153E+03 atm 6187 6188 6189 6190 ************************************************************* 6191 ** ** 6192 ** PSPW Mulliken analysis ** 6193 ** ** 6194 ** Population analysis algorithm devloped by Ryoichi Kawai ** 6195 ** ** 6196 ** Thu May 13 09:24 ** 6197 ** ** 6198 ************************************************************* 6199 6200 6201== XYZ OUTPUT == 6202 6203 6204 8 6205 6206Si -2.162675 -2.162674 -2.162674 6207Si 0.000000 0.000000 2.162674 6208Si 0.000000 2.162674 -0.000003 6209Si 2.162674 0.000000 0.000003 6210C -1.081349 -1.081327 -1.081344 6211C 1.081352 1.081328 -1.081346 6212C 1.081327 -1.081359 1.081343 6213C -1.081330 1.081358 1.081348 6214 6215 6216 ===================================================== 6217 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 6218 ===================================================== 6219 6220 6221== Using pseudoatomic orbital expansion == 6222 6223 6224------------------------------------------------------------------------------ 6225 6226 6227*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69589E+00 E= 0.36929E+00 ( 10.049eV) 6228 6229NO ATOM L POPULATION 6230 s 6231 1 Si 0 0.00000 0.00000 6232 px py pz 6233 1 Si 1 0.01314 -0.05985 0.05118 0.08333 6234 s 6235 2 Si 0 0.00000 0.00000 6236 px py pz 6237 2 Si 1 0.01315 -0.05981 0.05123 0.08333 6238 s 6239 3 Si 0 0.00000 0.00000 6240 px py pz 6241 3 Si 1 0.01315 -0.05982 0.05119 0.08337 6242 s 6243 4 Si 0 0.00000 0.00000 6244 px py pz 6245 4 Si 1 0.01316 -0.05985 0.05123 0.08337 6246 s 6247 5 C 0 0.00000 -0.00002 6248 px py pz 6249 5 C 1 0.23684 0.25393 -0.21732 -0.35375 6250 s 6251 6 C 0 0.00000 0.00000 6252 px py pz 6253 6 C 1 0.23686 0.25394 -0.21733 -0.35375 6254 s 6255 7 C 0 0.00000 0.00001 6256 px py pz 6257 7 C 1 0.23685 0.25394 -0.21732 -0.35375 6258 s 6259 8 C 0 0.00000 0.00001 6260 px py pz 6261 8 C 1 0.23685 0.25393 -0.21733 -0.35375 6262 6263 6264=== DISTRIBUTION === 6265 6266 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0132 6267 5(C ) 0.2368 6(C ) 0.2369 7(C ) 0.2369 8(C ) 0.2368 6268 6269 6270== ANGULAR MOMENTUM POPULATIONS === 6271 6272 s p d f 6273 0.0000 1.0000 0.0000 0.0000 6274 6275 6276------------------------------------------------------------------------------ 6277 6278 6279*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69589E+00 E= 0.36929E+00 ( 10.049eV) 6280 6281NO ATOM L POPULATION 6282 s 6283 1 Si 0 0.00000 0.00000 6284 px py pz 6285 1 Si 1 0.01314 -0.07944 -0.08241 -0.00642 6286 s 6287 2 Si 0 0.00000 0.00000 6288 px py pz 6289 2 Si 1 0.01315 -0.07952 -0.08240 -0.00642 6290 s 6291 3 Si 0 0.00000 0.00000 6292 px py pz 6293 3 Si 1 0.01315 -0.07951 -0.08241 -0.00643 6294 s 6295 4 Si 0 0.00000 0.00000 6296 px py pz 6297 4 Si 1 0.01314 -0.07945 -0.08241 -0.00644 6298 s 6299 5 C 0 0.00000 0.00001 6300 px py pz 6301 5 C 1 0.23685 0.33732 0.34974 0.02728 6302 s 6303 6 C 0 0.00000 -0.00001 6304 px py pz 6305 6 C 1 0.23685 0.33732 0.34974 0.02728 6306 s 6307 7 C 0 0.00000 -0.00001 6308 px py pz 6309 7 C 1 0.23685 0.33732 0.34974 0.02727 6310 s 6311 8 C 0 0.00000 0.00000 6312 px py pz 6313 8 C 1 0.23685 0.33733 0.34974 0.02729 6314 6315 6316=== DISTRIBUTION === 6317 6318 1(Si) 0.0131 2(Si) 0.0132 3(Si) 0.0132 4(Si) 0.0131 6319 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2369 6320 6321 6322== ANGULAR MOMENTUM POPULATIONS === 6323 6324 s p d f 6325 0.0000 1.0000 0.0000 0.0000 6326 6327 6328------------------------------------------------------------------------------ 6329 6330 6331*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69589E+00 E= 0.36929E+00 ( 10.049eV) 6332 6333NO ATOM L POPULATION 6334 s 6335 1 Si 0 0.00000 0.00000 6336 px py pz 6337 1 Si 1 0.01314 -0.05704 0.06109 -0.07847 6338 s 6339 2 Si 0 0.00000 0.00000 6340 px py pz 6341 2 Si 1 0.01315 -0.05701 0.06116 -0.07847 6342 s 6343 3 Si 0 0.00000 0.00000 6344 px py pz 6345 3 Si 1 0.01315 -0.05702 0.06110 -0.07851 6346 s 6347 4 Si 0 0.00000 0.00000 6348 px py pz 6349 4 Si 1 0.01316 -0.05704 0.06115 -0.07851 6350 s 6351 5 C 0 0.00000 0.00000 6352 px py pz 6353 5 C 1 0.23686 0.24204 -0.25943 0.33312 6354 s 6355 6 C 0 0.00000 0.00002 6356 px py pz 6357 6 C 1 0.23684 0.24203 -0.25942 0.33311 6358 s 6359 7 C 0 0.00000 -0.00002 6360 px py pz 6361 7 C 1 0.23685 0.24203 -0.25943 0.33312 6362 s 6363 8 C 0 0.00000 0.00000 6364 px py pz 6365 8 C 1 0.23685 0.24204 -0.25942 0.33312 6366 6367 6368=== DISTRIBUTION === 6369 6370 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0132 6371 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2369 6372 6373 6374== ANGULAR MOMENTUM POPULATIONS === 6375 6376 s p d f 6377 0.0000 1.0000 0.0000 0.0000 6378 6379 6380------------------------------------------------------------------------------ 6381 6382 6383*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24428E+00 ( 6.647eV) 6384 6385NO ATOM L POPULATION 6386 s 6387 1 Si 0 0.00000 0.00000 6388 px py pz 6389 1 Si 1 0.09074 0.25102 0.16644 0.00490 6390 s 6391 2 Si 0 0.00000 0.00000 6392 px py pz 6393 2 Si 1 0.11140 -0.18405 0.27838 -0.00489 6394 s 6395 3 Si 0 0.00000 0.00000 6396 px py pz 6397 3 Si 1 0.06172 0.18406 -0.16644 -0.01193 6398 s 6399 4 Si 0 0.00000 0.00000 6400 px py pz 6401 4 Si 1 0.14065 -0.25102 -0.27838 0.01193 6402 s 6403 5 C 0 0.00000 0.00000 6404 px py pz 6405 5 C 1 0.11155 -0.26559 -0.05083 -0.19603 6406 s 6407 6 C 0 0.00000 0.00001 6408 px py pz 6409 6 C 1 0.11450 -0.27413 -0.03042 0.19603 6410 s 6411 7 C 0 0.00000 0.00001 6412 px py pz 6413 7 C 1 0.18785 0.27412 0.05083 -0.33185 6414 s 6415 8 C 0 0.00000 -0.00001 6416 px py pz 6417 8 C 1 0.18159 0.26559 0.03042 0.33185 6418 6419 6420=== DISTRIBUTION === 6421 6422 1(Si) 0.0907 2(Si) 0.1114 3(Si) 0.0617 4(Si) 0.1406 6423 5(C ) 0.1116 6(C ) 0.1145 7(C ) 0.1879 8(C ) 0.1816 6424 6425 6426== ANGULAR MOMENTUM POPULATIONS === 6427 6428 s p d f 6429 0.0000 1.0000 0.0000 0.0000 6430 6431 6432------------------------------------------------------------------------------ 6433 6434 6435*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24428E+00 ( 6.647eV) 6436 6437NO ATOM L POPULATION 6438 s 6439 1 Si 0 0.00000 0.00000 6440 px py pz 6441 1 Si 1 0.08695 -0.16477 0.24423 -0.01222 6442 s 6443 2 Si 0 0.00000 0.00000 6444 px py pz 6445 2 Si 1 0.11347 -0.28121 -0.18506 0.01222 6446 s 6447 3 Si 0 0.00000 0.00000 6448 px py pz 6449 3 Si 1 0.14071 0.28121 -0.24424 -0.04446 6450 s 6451 4 Si 0 0.00000 0.00000 6452 px py pz 6453 4 Si 1 0.06337 0.16476 0.18507 0.04446 6454 s 6455 5 C 0 0.00000 0.00000 6456 px py pz 6457 5 C 1 0.17261 -0.00151 0.25100 -0.33108 6458 s 6459 6 C 0 0.00000 0.00001 6460 px py pz 6461 6 C 1 0.19872 -0.07028 0.29012 0.33108 6462 s 6463 7 C 0 0.00000 -0.00001 6464 px py pz 6465 7 C 1 0.10397 0.07029 -0.25100 0.18980 6466 s 6467 8 C 0 0.00000 0.00001 6468 px py pz 6469 8 C 1 0.12020 0.00152 -0.29012 -0.18980 6470 6471 6472=== DISTRIBUTION === 6473 6474 1(Si) 0.0870 2(Si) 0.1135 3(Si) 0.1407 4(Si) 0.0634 6475 5(C ) 0.1726 6(C ) 0.1987 7(C ) 0.1040 8(C ) 0.1202 6476 6477 6478== ANGULAR MOMENTUM POPULATIONS === 6479 6480 s p d f 6481 0.0000 1.0000 0.0000 0.0000 6482 6483 6484------------------------------------------------------------------------------ 6485 6486 6487*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24428E+00 ( 6.647eV) 6488 6489NO ATOM L POPULATION 6490 s 6491 1 Si 0 0.00000 0.00000 6492 px py pz 6493 1 Si 1 0.00386 0.00762 -0.06165 -0.00124 6494 s 6495 2 Si 0 0.00000 0.00000 6496 px py pz 6497 2 Si 1 0.00019 0.00365 0.01334 0.00124 6498 s 6499 3 Si 0 0.00000 -0.00001 6500 px py pz 6501 3 Si 1 0.20202 -0.00365 0.06164 -0.44520 6502 s 6503 4 Si 0 0.00000 -0.00001 6504 px py pz 6505 4 Si 1 0.19844 -0.00762 -0.01334 0.44520 6506 s 6507 5 C 0 0.00000 0.00000 6508 px py pz 6509 5 C 1 0.16821 0.30014 -0.27617 0.04309 6510 s 6511 6 C 0 0.00000 0.00000 6512 px py pz 6513 6 C 1 0.12910 -0.24154 0.26249 -0.04308 6514 s 6515 7 C 0 0.00000 0.00001 6516 px py pz 6517 7 C 1 0.13691 0.24154 0.27617 -0.04791 6518 s 6519 8 C 0 0.00000 0.00000 6520 px py pz 6521 8 C 1 0.16128 -0.30014 -0.26249 0.04790 6522 6523 6524=== DISTRIBUTION === 6525 6526 1(Si) 0.0039 2(Si) 0.0002 3(Si) 0.2020 4(Si) 0.1984 6527 5(C ) 0.1682 6(C ) 0.1291 7(C ) 0.1369 8(C ) 0.1613 6528 6529 6530== ANGULAR MOMENTUM POPULATIONS === 6531 6532 s p d f 6533 0.0000 1.0000 0.0000 0.0000 6534 6535 6536------------------------------------------------------------------------------ 6537 6538 6539*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24428E+00 ( 6.647eV) 6540 6541NO ATOM L POPULATION 6542 s 6543 1 Si 0 0.00000 0.00000 6544 px py pz 6545 1 Si 1 0.19833 -0.05297 -0.01953 -0.44175 6546 s 6547 2 Si 0 0.00000 0.00000 6548 px py pz 6549 2 Si 1 0.19904 -0.00826 0.06195 0.44174 6550 s 6551 3 Si 0 0.00000 0.00000 6552 px py pz 6553 3 Si 1 0.00047 0.00827 0.01953 0.00482 6554 s 6555 4 Si 0 0.00000 0.00000 6556 px py pz 6557 4 Si 1 0.00667 0.05297 -0.06194 -0.00481 6558 s 6559 5 C 0 0.00000 0.00000 6560 px py pz 6561 5 C 1 0.15804 0.23933 0.30806 0.07655 6562 s 6563 6 C 0 0.00000 0.00000 6564 px py pz 6565 6 C 1 0.14507 -0.29080 -0.23377 -0.07655 6566 s 6567 7 C 0 0.00000 0.00000 6568 px py pz 6569 7 C 1 0.17996 0.29080 -0.30806 -0.02231 6570 s 6571 8 C 0 0.00000 0.00000 6572 px py pz 6573 8 C 1 0.11243 -0.23933 0.23377 0.02231 6574 6575 6576=== DISTRIBUTION === 6577 6578 1(Si) 0.1983 2(Si) 0.1990 3(Si) 0.0005 4(Si) 0.0067 6579 5(C ) 0.1580 6(C ) 0.1451 7(C ) 0.1800 8(C ) 0.1124 6580 6581 6582== ANGULAR MOMENTUM POPULATIONS === 6583 6584 s p d f 6585 0.0000 1.0000 0.0000 0.0000 6586 6587 6588------------------------------------------------------------------------------ 6589 6590 6591*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24428E+00 ( 6.647eV) 6592 6593NO ATOM L POPULATION 6594 s 6595 1 Si 0 0.00000 0.00000 6596 px py pz 6597 1 Si 1 0.11366 -0.26244 -0.19717 0.07686 6598 s 6599 2 Si 0 0.00000 0.00000 6600 px py pz 6601 2 Si 1 0.09371 -0.18010 0.23531 -0.07686 6602 s 6603 3 Si 0 0.00000 0.00000 6604 px py pz 6605 3 Si 1 0.07210 0.18012 0.19715 0.02817 6606 s 6607 4 Si 0 0.00000 0.00000 6608 px py pz 6609 4 Si 1 0.12503 0.26244 -0.23528 -0.02817 6610 s 6611 5 C 0 0.00000 0.00000 6612 px py pz 6613 5 C 1 0.16217 -0.08685 0.23894 0.31230 6614 s 6615 6 C 0 0.00000 0.00000 6616 px py pz 6617 6 C 1 0.18799 0.04058 0.29802 -0.31230 6618 s 6619 7 C 0 0.00000 0.00000 6620 px py pz 6621 7 C 1 0.10386 -0.04058 -0.23894 -0.21241 6622 s 6623 8 C 0 0.00000 0.00000 6624 px py pz 6625 8 C 1 0.14148 0.08684 -0.29802 0.21241 6626 6627 6628=== DISTRIBUTION === 6629 6630 1(Si) 0.1137 2(Si) 0.0937 3(Si) 0.0721 4(Si) 0.1250 6631 5(C ) 0.1622 6(C ) 0.1880 7(C ) 0.1039 8(C ) 0.1415 6632 6633 6634== ANGULAR MOMENTUM POPULATIONS === 6635 6636 s p d f 6637 0.0000 1.0000 0.0000 0.0000 6638 6639 6640------------------------------------------------------------------------------ 6641 6642 6643*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24427E+00 ( 6.647eV) 6644 6645NO ATOM L POPULATION 6646 s 6647 1 Si 0 0.00000 0.00000 6648 px py pz 6649 1 Si 1 0.11324 0.20090 -0.26804 -0.03216 6650 s 6651 2 Si 0 0.00000 0.00000 6652 px py pz 6653 2 Si 1 0.08894 -0.23829 -0.17642 0.03216 6654 s 6655 3 Si 0 0.00000 0.00000 6656 px py pz 6657 3 Si 1 0.12973 0.23827 0.26804 0.03340 6658 s 6659 4 Si 0 0.00000 0.00000 6660 px py pz 6661 4 Si 1 0.07260 -0.20088 0.17643 -0.03340 6662 s 6663 5 C 0 0.00000 0.00000 6664 px py pz 6665 5 C 1 0.12066 0.26888 0.06246 -0.21085 6666 s 6667 6 C 0 0.00000 0.00000 6668 px py pz 6669 6 C 1 0.11786 0.27040 -0.01709 0.21085 6670 s 6671 7 C 0 0.00000 0.00000 6672 px py pz 6673 7 C 1 0.18070 -0.27040 -0.06246 -0.32200 6674 s 6675 8 C 0 0.00000 0.00000 6676 px py pz 6677 8 C 1 0.17628 -0.26888 0.01709 0.32200 6678 6679 6680=== DISTRIBUTION === 6681 6682 1(Si) 0.1132 2(Si) 0.0889 3(Si) 0.1297 4(Si) 0.0726 6683 5(C ) 0.1207 6(C ) 0.1179 7(C ) 0.1807 8(C ) 0.1763 6684 6685 6686== ANGULAR MOMENTUM POPULATIONS === 6687 6688 s p d f 6689 0.0000 1.0000 0.0000 0.0000 6690 6691 6692------------------------------------------------------------------------------ 6693 6694 6695*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68767E-01 ( 1.871eV) 6696 6697NO ATOM L POPULATION 6698 s 6699 1 Si 0 0.18915 0.43491 6700 px py pz 6701 1 Si 1 0.00000 0.00000 0.00000 0.00000 6702 s 6703 2 Si 0 0.04015 -0.20038 6704 px py pz 6705 2 Si 1 0.00000 0.00000 0.00000 0.00000 6706 s 6707 3 Si 0 0.01985 -0.14088 6708 px py pz 6709 3 Si 1 0.00000 0.00000 0.00000 0.00000 6710 s 6711 4 Si 0 0.00877 -0.09364 6712 px py pz 6713 4 Si 1 0.00000 0.00000 0.00000 0.00000 6714 s 6715 5 C 0 0.00000 0.00001 6716 px py pz 6717 5 C 1 0.18552 0.28943 0.24937 0.19890 6718 s 6719 6 C 0 0.00000 0.00001 6720 px py pz 6721 6 C 1 0.18552 -0.28944 -0.24937 0.19890 6722 s 6723 7 C 0 0.00000 0.00001 6724 px py pz 6725 7 C 1 0.18552 -0.28944 0.24937 -0.19890 6726 s 6727 8 C 0 0.00000 0.00000 6728 px py pz 6729 8 C 1 0.18552 0.28944 -0.24937 -0.19890 6730 6731 6732=== DISTRIBUTION === 6733 6734 1(Si) 0.1891 2(Si) 0.0402 3(Si) 0.0198 4(Si) 0.0088 6735 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 6736 6737 6738== ANGULAR MOMENTUM POPULATIONS === 6739 6740 s p d f 6741 0.2579 0.7421 0.0000 0.0000 6742 6743 6744------------------------------------------------------------------------------ 6745 6746 6747*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68767E-01 ( 1.871eV) 6748 6749NO ATOM L POPULATION 6750 s 6751 1 Si 0 0.00204 -0.04511 6752 px py pz 6753 1 Si 1 0.00000 0.00000 0.00000 -0.00001 6754 s 6755 2 Si 0 0.13770 -0.37108 6756 px py pz 6757 2 Si 1 0.00000 0.00000 0.00000 -0.00001 6758 s 6759 3 Si 0 0.11139 0.33375 6760 px py pz 6761 3 Si 1 0.00000 0.00000 0.00000 0.00000 6762 s 6763 4 Si 0 0.00680 0.08244 6764 px py pz 6765 4 Si 1 0.00000 0.00000 0.00000 0.00001 6766 s 6767 5 C 0 0.00000 0.00000 6768 px py pz 6769 5 C 1 0.18552 0.03166 0.24480 -0.35297 6770 s 6771 6 C 0 0.00000 0.00000 6772 px py pz 6773 6 C 1 0.18552 -0.03166 -0.24480 -0.35297 6774 s 6775 7 C 0 0.00000 0.00000 6776 px py pz 6777 7 C 1 0.18552 -0.03165 0.24480 0.35298 6778 s 6779 8 C 0 0.00000 0.00000 6780 px py pz 6781 8 C 1 0.18552 0.03166 -0.24480 0.35298 6782 6783 6784=== DISTRIBUTION === 6785 6786 1(Si) 0.0020 2(Si) 0.1377 3(Si) 0.1114 4(Si) 0.0068 6787 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 6788 6789 6790== ANGULAR MOMENTUM POPULATIONS === 6791 6792 s p d f 6793 0.2579 0.7421 0.0000 0.0000 6794 6795 6796------------------------------------------------------------------------------ 6797 6798 6799*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68767E-01 ( 1.871eV) 6800 6801NO ATOM L POPULATION 6802 s 6803 1 Si 0 0.00226 0.04751 6804 px py pz 6805 1 Si 1 0.00000 0.00000 0.00000 -0.00002 6806 s 6807 2 Si 0 0.01559 0.12485 6808 px py pz 6809 2 Si 1 0.00000 0.00000 0.00000 -0.00002 6810 s 6811 3 Si 0 0.06220 0.24940 6812 px py pz 6813 3 Si 1 0.00000 0.00000 0.00000 0.00002 6814 s 6815 4 Si 0 0.17787 -0.42175 6816 px py pz 6817 4 Si 1 0.00000 0.00000 0.00000 0.00001 6818 s 6819 5 C 0 0.00000 0.00001 6820 px py pz 6821 5 C 1 0.18552 -0.31740 0.25181 0.14617 6822 s 6823 6 C 0 0.00000 0.00001 6824 px py pz 6825 6 C 1 0.18552 0.31740 -0.25181 0.14617 6826 s 6827 7 C 0 0.00000 0.00000 6828 px py pz 6829 7 C 1 0.18552 0.31740 0.25181 -0.14617 6830 s 6831 8 C 0 0.00000 0.00000 6832 px py pz 6833 8 C 1 0.18552 -0.31740 -0.25181 -0.14617 6834 6835 6836=== DISTRIBUTION === 6837 6838 1(Si) 0.0023 2(Si) 0.0156 3(Si) 0.0622 4(Si) 0.1779 6839 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 6840 6841 6842== ANGULAR MOMENTUM POPULATIONS === 6843 6844 s p d f 6845 0.2579 0.7421 0.0000 0.0000 6846 6847 6848------------------------------------------------------------------------------ 6849 6850 6851*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12777E-01 ( -0.348eV) 6852 6853NO ATOM L POPULATION 6854 s 6855 1 Si 0 0.00000 0.00000 6856 px py pz 6857 1 Si 1 0.17326 0.37436 0.17884 0.03371 6858 s 6859 2 Si 0 0.00000 0.00000 6860 px py pz 6861 2 Si 1 0.17326 -0.37436 -0.17884 0.03371 6862 s 6863 3 Si 0 0.00000 0.00000 6864 px py pz 6865 3 Si 1 0.17326 -0.37436 0.17884 -0.03371 6866 s 6867 4 Si 0 0.00000 0.00000 6868 px py pz 6869 4 Si 1 0.17327 0.37436 -0.17884 -0.03371 6870 s 6871 5 C 0 0.15255 -0.39058 6872 px py pz 6873 5 C 1 0.00000 0.00000 0.00000 0.00000 6874 s 6875 6 C 0 0.11952 0.34571 6876 px py pz 6877 6 C 1 0.00000 0.00001 0.00000 0.00000 6878 s 6879 7 C 0 0.02327 0.15255 6880 px py pz 6881 7 C 1 0.00000 0.00000 0.00000 0.00000 6882 s 6883 8 C 0 0.01160 -0.10768 6884 px py pz 6885 8 C 1 0.00000 0.00000 0.00000 0.00000 6886 6887 6888=== DISTRIBUTION === 6889 6890 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 6891 5(C ) 0.1526 6(C ) 0.1195 7(C ) 0.0233 8(C ) 0.0116 6892 6893 6894== ANGULAR MOMENTUM POPULATIONS === 6895 6896 s p d f 6897 0.3069 0.6931 0.0000 0.0000 6898 6899 6900------------------------------------------------------------------------------ 6901 6902 6903*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12777E-01 ( -0.348eV) 6904 6905NO ATOM L POPULATION 6906 s 6907 1 Si 0 0.00000 0.00000 6908 px py pz 6909 1 Si 1 0.17326 0.18149 -0.36120 -0.09931 6910 s 6911 2 Si 0 0.00000 0.00000 6912 px py pz 6913 2 Si 1 0.17326 -0.18149 0.36120 -0.09931 6914 s 6915 3 Si 0 0.00000 0.00000 6916 px py pz 6917 3 Si 1 0.17327 -0.18149 -0.36120 0.09931 6918 s 6919 4 Si 0 0.00000 0.00000 6920 px py pz 6921 4 Si 1 0.17327 0.18149 0.36120 0.09931 6922 s 6923 5 C 0 0.03448 0.18568 6924 px py pz 6925 5 C 1 0.00000 0.00000 0.00000 0.00000 6926 s 6927 6 C 0 0.00286 -0.05350 6928 px py pz 6929 6 C 1 0.00000 0.00000 0.00000 0.00000 6930 s 6931 7 C 0 0.08706 0.29507 6932 px py pz 6933 7 C 1 0.00000 0.00000 -0.00001 0.00000 6934 s 6935 8 C 0 0.18254 -0.42724 6936 px py pz 6937 8 C 1 0.00000 0.00000 -0.00001 0.00000 6938 6939 6940=== DISTRIBUTION === 6941 6942 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 6943 5(C ) 0.0345 6(C ) 0.0029 7(C ) 0.0871 8(C ) 0.1825 6944 6945 6946== ANGULAR MOMENTUM POPULATIONS === 6947 6948 s p d f 6949 0.3069 0.6931 0.0000 0.0000 6950 6951 6952------------------------------------------------------------------------------ 6953 6954 6955*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12777E-01 ( -0.348eV) 6956 6957NO ATOM L POPULATION 6958 s 6959 1 Si 0 0.00000 0.00000 6960 px py pz 6961 1 Si 1 0.17326 -0.01342 0.10401 -0.40282 6962 s 6963 2 Si 0 0.00000 0.00000 6964 px py pz 6965 2 Si 1 0.17327 0.01341 -0.10401 -0.40282 6966 s 6967 3 Si 0 0.00000 -0.00001 6968 px py pz 6969 3 Si 1 0.17326 0.01342 0.10401 0.40282 6970 s 6971 4 Si 0 0.00000 0.00001 6972 px py pz 6973 4 Si 1 0.17327 -0.01341 -0.10401 0.40282 6974 s 6975 5 C 0 0.04317 0.20778 6976 px py pz 6977 5 C 1 0.00000 0.00001 -0.00001 0.00000 6978 s 6979 6 C 0 0.10782 0.32837 6980 px py pz 6981 6 C 1 0.00000 -0.00001 0.00001 -0.00001 6982 s 6983 7 C 0 0.11987 -0.34622 6984 px py pz 6985 7 C 1 0.00000 -0.00001 0.00000 -0.00001 6986 s 6987 8 C 0 0.03607 -0.18993 6988 px py pz 6989 8 C 1 0.00000 0.00001 0.00001 0.00000 6990 6991 6992=== DISTRIBUTION === 6993 6994 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 6995 5(C ) 0.0432 6(C ) 0.1078 7(C ) 0.1199 8(C ) 0.0361 6996 6997 6998== ANGULAR MOMENTUM POPULATIONS === 6999 7000 s p d f 7001 0.3069 0.6931 0.0000 0.0000 7002 7003 7004------------------------------------------------------------------------------ 7005 7006 7007*** ORBITAL= 16*** SPIN=BOTH SUM= 0.35592E+01 E=-0.21057E+00 ( -5.730eV) 7008 7009NO ATOM L POPULATION 7010 s 7011 1 Si 0 0.15189 0.38973 7012 px py pz 7013 1 Si 1 0.00000 0.00000 0.00000 0.00000 7014 s 7015 2 Si 0 0.15189 0.38973 7016 px py pz 7017 2 Si 1 0.00000 0.00000 0.00000 0.00000 7018 s 7019 3 Si 0 0.15189 0.38973 7020 px py pz 7021 3 Si 1 0.00000 0.00000 0.00000 0.00000 7022 s 7023 4 Si 0 0.15189 0.38973 7024 px py pz 7025 4 Si 1 0.00000 0.00000 0.00000 0.00000 7026 s 7027 5 C 0 0.09811 0.31323 7028 px py pz 7029 5 C 1 0.00000 0.00000 0.00000 0.00000 7030 s 7031 6 C 0 0.09811 0.31323 7032 px py pz 7033 6 C 1 0.00000 0.00000 0.00000 0.00000 7034 s 7035 7 C 0 0.09811 0.31323 7036 px py pz 7037 7 C 1 0.00000 0.00000 0.00000 0.00000 7038 s 7039 8 C 0 0.09811 0.31323 7040 px py pz 7041 8 C 1 0.00000 0.00000 0.00000 0.00000 7042 7043 7044=== DISTRIBUTION === 7045 7046 1(Si) 0.1519 2(Si) 0.1519 3(Si) 0.1519 4(Si) 0.1519 7047 5(C ) 0.0981 6(C ) 0.0981 7(C ) 0.0981 8(C ) 0.0981 7048 7049 7050== ANGULAR MOMENTUM POPULATIONS === 7051 7052 s p d f 7053 1.0000 0.0000 0.0000 0.0000 7054 7055 7056 ======================================== 7057 | POPULATION ANALYSIS ON EACH ATOM | 7058 ======================================== 7059 7060 7061NO ATOM SPIN TOTAL s p d f 7062 1 Si UP 1.51132 0.34533 1.16599 7063 1 Si DOWN 1.51132 0.34533 1.16599 7064 2 Si UP 1.51133 0.34533 1.16600 7065 2 Si DOWN 1.51133 0.34533 1.16600 7066 3 Si UP 1.51133 0.34533 1.16600 7067 3 Si DOWN 1.51133 0.34533 1.16600 7068 4 Si UP 1.51133 0.34533 1.16600 7069 4 Si DOWN 1.51133 0.34533 1.16600 7070 5 C UP 2.48867 0.32832 2.16036 7071 5 C DOWN 2.48867 0.32832 2.16036 7072 6 C UP 2.48867 0.32832 2.16036 7073 6 C DOWN 2.48867 0.32832 2.16036 7074 7 C UP 2.48867 0.32832 2.16036 7075 7 C DOWN 2.48867 0.32832 2.16036 7076 8 C UP 2.48867 0.32832 2.16036 7077 8 C DOWN 2.48867 0.32832 2.16036 7078 7079 7080 7081=== TOTAL ANGULAR MOMENTUM POPULATION === 7082 7083 SPIN s p d f 7084 UP 16.84% 83.16% 0.00% 0.00% 7085 UP 16.84% 83.16% 0.00% 0.00% 7086 TOTAL 16.84% 83.16% 0.00% 0.00% 7087 7088 output psi filename:./SiC.stress.movecs 7089 7090 ----------------- 7091 cputime in seconds 7092 prologue : 1.51597300008871 7093 main loop : 3.10312799992971 7094 epilogue : 0.223408999969251 7095 total : 4.84250999998767 7096 cputime/step: 0.775781999982428 ( 4 evalulations, 7097 1 line searches) 7098 7099 ------------------------------- 7100 Time spent doing: 7101 FFTs : 9.12300002528355D-002 2.28075000632089D-002 7102 dot products : 0.113549996051006 2.83874990127515D-002 7103 geodesic : 1.38950000982732D-002 3.47375002456829D-003 7104 exchange correlation : 9.67900000978261D-003 2.41975000244565D-003 7105 local pseudopotentials : 5.89999987278134D-003 1.47499996819533D-003 7106 non-local pseudopotentials : 0.166689000092447 4.16722500231117D-002 7107 hartree potentials : 8.51000077091157D-004 2.12750019272789D-004 7108 structure factors : 9.87790001090616D-002 2.46947500272654D-002 7109 masking and packing : 9.49849990429357D-002 2.37462497607339D-002 7110 7111 >>> JOB COMPLETED AT Thu May 13 09:24:09 2004 <<< 7112 7113 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 7114 7115 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 7116 ---- ---------------- -------- -------- -------- -------- -------- -------- 7117@ 2 -38.35679551 -4.1D-06 0.00004 0.00001 0.00115 0.00382 54.3 7118 ok ok ok 7119 7120 7121 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 7122 **************************************************** 7123 * * 7124 * NWPW PSPW Calculation * 7125 * * 7126 * [ (Grassman/Stiefel manifold implementation) ] * 7127 * * 7128 * [ NorthWest Chemistry implementation ] * 7129 * * 7130 * version #5.10 06/12/02 * 7131 * * 7132 * This code was developed by Eric J. Bylaska, * 7133 * and was based upon algorithms and code * 7134 * developed by the group of Prof. John H. Weare * 7135 * * 7136 **************************************************** 7137 >>> JOB STARTED AT Thu May 13 09:24:09 2004 <<< 7138 ================ input data ======================== 7139 7140 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 7141 pseudopotential is not correctly formatted:Si.vpp 7142 7143 Generated formatted_filename: ./Si.vpp 7144 7145 pseudopotential is not correctly formatted:C.vpp 7146 7147 Generated formatted_filename: ./C.vpp 7148 7149 Error reading psi - bad unitcell 7150 - Ignored if the following parameter is set 7151 - set nwpw:psi_nolattice .true. 7152 7153 input psi filename:./SiC.stress.movecs 7154 7155 number of processors used: 1 7156 parallel mapping : slab 7157 7158 options: 7159 boundary conditions = periodic (version3) 7160 electron spin = restricted 7161 exchange-correlation = Vosko et al parameterization 7162 7163 elements involved in the cluster: 7164 1: Si core charge: 4.0 lmax= 2 7165 comment : Hamann pseudopotential 7166 pseudpotential type : 0 7167 highest angular component : 2 7168 local potential used : 2 7169 number of non-local projections: 4 7170 cutoff = 1.059 1.286 1.286 7171 7172 2: C core charge: 4.0 lmax= 2 7173 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 7174 pseudpotential type : 0 7175 highest angular component : 2 7176 local potential used : 2 7177 number of non-local projections: 4 7178 cutoff = 0.800 0.850 0.850 7179 7180 7181 total charge: 0 7182 7183 atomic composition: 7184 Si: 4 C : 4 7185 7186 number of active electrons: spin up= 16 down= 16 (fourier space) 7187 number of active orbitals : spin up= 16 down= 16 (fourier space) 7188 7189 supercell: 7190 cell_name: cell_default 7191 lattice: a1=< 8.174 0.000 0.000 > 7192 a2=< 0.000 8.174 0.000 > 7193 a3=< 0.000 0.000 8.174 > 7194 reciprocal: b1=< 0.769 0.000 0.000 > 7195 b2=< 0.000 0.769 0.000 > 7196 b3=< 0.000 0.000 0.769 > 7197 lattice: a= 8.174 b= 8.174 c= 8.174 7198 alpha= 90.000 beta= 90.000 gamma= 90.000 7199 omega= 546.1 7200 7201 density cutoff= 18.910 fft= 16x 16x 16( 1052 waves 1052 per task) 7202 wavefnc cutoff= 18.910 fft= 16x 16x 16( 1052 waves 1052 per task) 7203 ewald summation: cut radius= 2.60 and 8 7204 madelung= 1.76011888 7205 7206 technical parameters: 7207 time step= 5.80 ficticious mass= 400000.0 7208 tolerance=.100E-08 (energy) 0.100E-08 (density) 7209 7210 7211 7212 7213 7214== Energy Calculation == 7215 7216 7217 ============ Grassmann lmbfgs iteration ============ 7218 >>> ITERATION STARTED AT Thu May 13 09:24:11 2004 <<< 7219 iter. Energy DeltaE DeltaRho 7220 ------------------------------------------------------ 7221 10 -0.3835679552E+02 -0.68496E-10 0.20165E-08 7222 20 -0.3835679552E+02 -0.53550E-10 0.41971E-12 7223 *** tolerance ok. iteration terminated 7224 >>> ITERATION ENDED AT Thu May 13 09:24:13 2004 <<< 7225 7226 7227== Summary Of Results == 7228 7229 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 7230 7231 total energy : -0.3835679552E+02 ( -0.47946E+01/ion) 7232 total orbital energy: 0.5062567164E+01 ( 0.31641E+00/electron) 7233 hartree energy : 0.5025656553E+01 ( 0.31410E+00/electron) 7234 exc-corr energy : -0.1232399189E+02 ( -0.77025E+00/electron) 7235 ion-ion energy : -0.4217931017E+02 ( -0.52724E+01/ion) 7236 7237 K.S. kinetic energy : 0.2432452107E+02 ( 0.15203E+01/electron) 7238 K.S. V_l energy : -0.1579819419E+02 ( -0.98739E+00/electron) 7239 K.S. V_nl energy : 0.2594523107E+01 ( 0.16216E+00/electron) 7240 K.S. V_Hart energy : 0.1005131311E+02 ( 0.62821E+00/electron) 7241 K.S. V_xc energy : -0.1610959593E+02 ( -0.10068E+01/electron) 7242 Virial Coefficient : -0.7918739222E+00 7243 7244 orbital energies: 7245 0.3693138E+00 ( 10.050eV) 7246 0.3693138E+00 ( 10.050eV) 7247 0.3693138E+00 ( 10.050eV) 7248 0.2443013E+00 ( 6.648eV) 7249 0.2443009E+00 ( 6.648eV) 7250 0.2443005E+00 ( 6.648eV) 7251 0.2442998E+00 ( 6.648eV) 7252 0.2442992E+00 ( 6.648eV) 7253 0.2442988E+00 ( 6.648eV) 7254 0.6878831E-01 ( 1.872eV) 7255 0.6878828E-01 ( 1.872eV) 7256 0.6878823E-01 ( 1.872eV) 7257 -0.1275510E-01 ( -0.347eV) 7258 -0.1275510E-01 ( -0.347eV) 7259 -0.1275510E-01 ( -0.347eV) 7260 -0.2105579E+00 ( -5.730eV) 7261 7262 Total PSPW energy : -0.3835679552E+02 7263 7264 7265=== Spin Contamination === 7266 7267 <Sexact^2> = 0.00000000000000D+000 7268 <S^2> = 0.00000000000000D+000 7269 7270 7271 7272== Center of Charge == 7273 7274spin up ( 0.0000, 0.0000, 0.0000 ) 7275spin down ( 0.0000, 0.0000, 0.0000 ) 7276 total ( 0.0000, 0.0000, 0.0000 ) 7277ionic ( 0.0000, 0.0000, 0.0000 ) 7278crystal ( 0.0000, 0.0000, 0.0000 ) 7279 7280 7281== Crystal Dipole == 7282 7283mu = ( 0.0000, 0.0000, 0.0000 ) au 7284|mu| = 0.0000 au, 0.0001 Debye 7285 7286 7287== Molecular Dipole wrt Center of Mass == 7288 7289mu = ( 0.0000, 0.0000, 0.0000 ) au 7290|mu| = 0.0000 au, 0.0001 Debye 7291 atomic orbitals are not correctly formatted:Si.aorb 7292 7293 Generated formatted atomic orbitals, filename: ./Si.aorb 7294 7295 atomic orbitals are not correctly formatted:C.aorb 7296 7297 Generated formatted atomic orbitals, filename: ./C.aorb 7298 7299 7300 7301 7302 ************************************************************* 7303 ** ** 7304 ** PSPW Mulliken analysis ** 7305 ** ** 7306 ** Population analysis algorithm devloped by Ryoichi Kawai ** 7307 ** ** 7308 ** Thu May 13 09:24 ** 7309 ** ** 7310 ************************************************************* 7311 7312 7313== XYZ OUTPUT == 7314 7315 7316 8 7317 7318Si -2.162630 -2.162629 -2.162629 7319Si 0.000000 0.000000 2.162629 7320Si 0.000000 2.162629 -0.000003 7321Si 2.162629 0.000000 0.000003 7322C -1.081326 -1.081306 -1.081323 7323C 1.081329 1.081307 -1.081325 7324C 1.081305 -1.081338 1.081322 7325C -1.081308 1.081336 1.081327 7326 7327 7328 ===================================================== 7329 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 7330 ===================================================== 7331 7332 7333== Using pseudoatomic orbital expansion == 7334 7335 7336------------------------------------------------------------------------------ 7337 7338 7339*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69588E+00 E= 0.36931E+00 ( 10.050eV) 7340 7341NO ATOM L POPULATION 7342 s 7343 1 Si 0 0.00000 0.00000 7344 px py pz 7345 1 Si 1 0.01315 -0.06409 0.05025 0.08070 7346 s 7347 2 Si 0 0.00000 0.00000 7348 px py pz 7349 2 Si 1 0.01315 -0.06405 0.05031 0.08071 7350 s 7351 3 Si 0 0.00000 0.00000 7352 px py pz 7353 3 Si 1 0.01315 -0.06406 0.05026 0.08074 7354 s 7355 4 Si 0 0.00000 0.00000 7356 px py pz 7357 4 Si 1 0.01316 -0.06409 0.05030 0.08074 7358 s 7359 5 C 0 0.00000 -0.00002 7360 px py pz 7361 5 C 1 0.23684 0.27192 -0.21340 -0.34258 7362 s 7363 6 C 0 0.00000 0.00000 7364 px py pz 7365 6 C 1 0.23686 0.27193 -0.21341 -0.34259 7366 s 7367 7 C 0 0.00000 0.00000 7368 px py pz 7369 7 C 1 0.23685 0.27194 -0.21340 -0.34259 7370 s 7371 8 C 0 0.00000 0.00001 7372 px py pz 7373 8 C 1 0.23685 0.27192 -0.21340 -0.34258 7374 7375 7376=== DISTRIBUTION === 7377 7378 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0132 7379 5(C ) 0.2368 6(C ) 0.2369 7(C ) 0.2369 8(C ) 0.2368 7380 7381 7382== ANGULAR MOMENTUM POPULATIONS === 7383 7384 s p d f 7385 0.0000 1.0000 0.0000 0.0000 7386 7387 7388------------------------------------------------------------------------------ 7389 7390 7391*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69588E+00 E= 0.36931E+00 ( 10.050eV) 7392 7393NO ATOM L POPULATION 7394 s 7395 1 Si 0 0.00000 0.00000 7396 px py pz 7397 1 Si 1 0.01314 -0.07897 -0.08232 -0.01143 7398 s 7399 2 Si 0 0.00000 0.00000 7400 px py pz 7401 2 Si 1 0.01315 -0.07905 -0.08231 -0.01143 7402 s 7403 3 Si 0 0.00000 0.00000 7404 px py pz 7405 3 Si 1 0.01315 -0.07904 -0.08232 -0.01145 7406 s 7407 4 Si 0 0.00000 0.00000 7408 px py pz 7409 4 Si 1 0.01315 -0.07899 -0.08232 -0.01145 7410 s 7411 5 C 0 0.00000 0.00001 7412 px py pz 7413 5 C 1 0.23685 0.33533 0.34935 0.04855 7414 s 7415 6 C 0 0.00000 -0.00001 7416 px py pz 7417 6 C 1 0.23685 0.33533 0.34935 0.04855 7418 s 7419 7 C 0 0.00000 -0.00001 7420 px py pz 7421 7 C 1 0.23685 0.33533 0.34935 0.04855 7422 s 7423 8 C 0 0.00000 0.00000 7424 px py pz 7425 8 C 1 0.23685 0.33533 0.34935 0.04856 7426 7427 7428=== DISTRIBUTION === 7429 7430 1(Si) 0.0131 2(Si) 0.0132 3(Si) 0.0132 4(Si) 0.0131 7431 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2369 7432 7433 7434== ANGULAR MOMENTUM POPULATIONS === 7435 7436 s p d f 7437 0.0000 1.0000 0.0000 0.0000 7438 7439 7440------------------------------------------------------------------------------ 7441 7442 7443*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69588E+00 E= 0.36931E+00 ( 10.050eV) 7444 7445NO ATOM L POPULATION 7446 s 7447 1 Si 0 0.00000 0.00000 7448 px py pz 7449 1 Si 1 0.01314 0.05294 -0.06198 0.08062 7450 s 7451 2 Si 0 0.00000 0.00000 7452 px py pz 7453 2 Si 1 0.01315 0.05291 -0.06204 0.08062 7454 s 7455 3 Si 0 0.00000 0.00000 7456 px py pz 7457 3 Si 1 0.01315 0.05292 -0.06199 0.08066 7458 s 7459 4 Si 0 0.00000 0.00000 7460 px py pz 7461 4 Si 1 0.01316 0.05294 -0.06203 0.08066 7462 s 7463 5 C 0 0.00000 0.00000 7464 px py pz 7465 5 C 1 0.23686 -0.22464 0.26318 -0.34224 7466 s 7467 6 C 0 0.00000 -0.00002 7468 px py pz 7469 6 C 1 0.23684 -0.22463 0.26318 -0.34224 7470 s 7471 7 C 0 0.00000 0.00002 7472 px py pz 7473 7 C 1 0.23685 -0.22462 0.26318 -0.34224 7474 s 7475 8 C 0 0.00000 0.00000 7476 px py pz 7477 8 C 1 0.23685 -0.22464 0.26317 -0.34224 7478 7479 7480=== DISTRIBUTION === 7481 7482 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0132 7483 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2369 7484 7485 7486== ANGULAR MOMENTUM POPULATIONS === 7487 7488 s p d f 7489 0.0000 1.0000 0.0000 0.0000 7490 7491 7492------------------------------------------------------------------------------ 7493 7494 7495*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 7496 7497NO ATOM L POPULATION 7498 s 7499 1 Si 0 0.00000 0.00000 7500 px py pz 7501 1 Si 1 0.08474 -0.24974 -0.14946 -0.00549 7502 s 7503 2 Si 0 0.00000 0.00000 7504 px py pz 7505 2 Si 1 0.11739 0.17592 -0.29396 0.00548 7506 s 7507 3 Si 0 0.00000 0.00000 7508 px py pz 7509 3 Si 1 0.05344 -0.17593 0.14945 0.01232 7510 s 7511 4 Si 0 0.00000 0.00000 7512 px py pz 7513 4 Si 1 0.14893 0.24974 0.29396 -0.01232 7514 s 7515 5 C 0 0.00000 0.00000 7516 px py pz 7517 5 C 1 0.10233 0.26486 0.05558 0.17057 7518 s 7519 6 C 0 0.00000 0.00000 7520 px py pz 7521 6 C 1 0.10486 0.27316 0.03398 -0.17057 7522 s 7523 7 C 0 0.00000 -0.00001 7524 px py pz 7525 7 C 1 0.19735 -0.27315 -0.05558 0.34590 7526 s 7527 8 C 0 0.00000 0.00001 7528 px py pz 7529 8 C 1 0.19095 -0.26486 -0.03398 -0.34590 7530 7531 7532=== DISTRIBUTION === 7533 7534 1(Si) 0.0847 2(Si) 0.1174 3(Si) 0.0534 4(Si) 0.1489 7535 5(C ) 0.1023 6(C ) 0.1049 7(C ) 0.1973 8(C ) 0.1910 7536 7537 7538== ANGULAR MOMENTUM POPULATIONS === 7539 7540 s p d f 7541 0.0000 1.0000 0.0000 0.0000 7542 7543 7544------------------------------------------------------------------------------ 7545 7546 7547*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 7548 7549NO ATOM L POPULATION 7550 s 7551 1 Si 0 0.00000 0.00000 7552 px py pz 7553 1 Si 1 0.08104 0.14875 -0.24249 0.01057 7554 s 7555 2 Si 0 0.00000 0.00000 7556 px py pz 7557 2 Si 1 0.11820 0.29528 0.17577 -0.01057 7558 s 7559 3 Si 0 0.00000 0.00000 7560 px py pz 7561 3 Si 1 0.14912 -0.29528 0.24250 0.05589 7562 s 7563 4 Si 0 0.00000 0.00000 7564 px py pz 7565 4 Si 1 0.05615 -0.14874 -0.17578 -0.05589 7566 s 7567 5 C 0 0.00000 0.00000 7568 px py pz 7569 5 C 1 0.17591 0.00015 -0.24188 0.34265 7570 s 7571 6 C 0 0.00000 0.00000 7572 px py pz 7573 6 C 1 0.21206 0.08079 -0.29686 -0.34265 7574 s 7575 7 C 0 0.00000 0.00001 7576 px py pz 7577 7 C 1 0.09221 -0.08080 0.24189 -0.16486 7578 s 7579 8 C 0 0.00000 -0.00001 7580 px py pz 7581 8 C 1 0.11531 -0.00016 0.29687 0.16486 7582 7583 7584=== DISTRIBUTION === 7585 7586 1(Si) 0.0810 2(Si) 0.1182 3(Si) 0.1491 4(Si) 0.0561 7587 5(C ) 0.1759 6(C ) 0.2121 7(C ) 0.0922 8(C ) 0.1153 7588 7589 7590== ANGULAR MOMENTUM POPULATIONS === 7591 7592 s p d f 7593 0.0000 1.0000 0.0000 0.0000 7594 7595 7596------------------------------------------------------------------------------ 7597 7598 7599*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 7600 7601NO ATOM L POPULATION 7602 s 7603 1 Si 0 0.00000 0.00000 7604 px py pz 7605 1 Si 1 0.00429 0.00817 -0.06501 -0.00034 7606 s 7607 2 Si 0 0.00000 0.00000 7608 px py pz 7609 2 Si 1 0.00056 0.01632 0.01727 0.00034 7610 s 7611 3 Si 0 0.00000 -0.00001 7612 px py pz 7613 3 Si 1 0.20189 -0.01632 0.06501 -0.44429 7614 s 7615 4 Si 0 0.00000 -0.00001 7616 px py pz 7617 4 Si 1 0.19776 -0.00817 -0.01727 0.44429 7618 s 7619 5 C 0 0.00000 0.00000 7620 px py pz 7621 5 C 1 0.17300 0.29871 -0.28418 0.05487 7622 s 7623 6 C 0 0.00000 0.00000 7624 px py pz 7625 6 C 1 0.12574 -0.24078 0.25447 -0.05486 7626 s 7627 7 C 0 0.00000 0.00000 7628 px py pz 7629 7 C 1 0.14076 0.24078 0.28418 -0.04498 7630 s 7631 8 C 0 0.00000 0.00000 7632 px py pz 7633 8 C 1 0.15601 -0.29871 -0.25447 0.04497 7634 7635 7636=== DISTRIBUTION === 7637 7638 1(Si) 0.0043 2(Si) 0.0006 3(Si) 0.2019 4(Si) 0.1978 7639 5(C ) 0.1730 6(C ) 0.1257 7(C ) 0.1408 8(C ) 0.1560 7640 7641 7642== ANGULAR MOMENTUM POPULATIONS === 7643 7644 s p d f 7645 0.0000 1.0000 0.0000 0.0000 7646 7647 7648------------------------------------------------------------------------------ 7649 7650 7651*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 7652 7653NO ATOM L POPULATION 7654 s 7655 1 Si 0 0.00000 0.00000 7656 px py pz 7657 1 Si 1 0.19684 0.07006 0.02306 0.43749 7658 s 7659 2 Si 0 0.00000 0.00000 7660 px py pz 7661 2 Si 1 0.19678 0.01200 -0.07243 -0.43749 7662 s 7663 3 Si 0 0.00000 0.00000 7664 px py pz 7665 3 Si 1 0.00070 -0.01200 -0.02306 -0.00480 7666 s 7667 4 Si 0 0.00000 0.00000 7668 px py pz 7669 4 Si 1 0.01018 -0.07006 0.07242 0.00480 7670 s 7671 5 C 0 0.00000 0.00000 7672 px py pz 7673 5 C 1 0.16395 -0.23255 -0.31811 -0.09315 7674 s 7675 6 C 0 0.00000 0.00000 7676 px py pz 7677 6 C 1 0.14196 0.29245 0.21854 0.09315 7678 s 7679 7 C 0 0.00000 0.00000 7680 px py pz 7681 7 C 1 0.18723 -0.29245 0.31811 0.02271 7682 s 7683 8 C 0 0.00000 0.00000 7684 px py pz 7685 8 C 1 0.10236 0.23255 -0.21854 -0.02271 7686 7687 7688=== DISTRIBUTION === 7689 7690 1(Si) 0.1968 2(Si) 0.1968 3(Si) 0.0007 4(Si) 0.0102 7691 5(C ) 0.1640 6(C ) 0.1420 7(C ) 0.1872 8(C ) 0.1024 7692 7693 7694== ANGULAR MOMENTUM POPULATIONS === 7695 7696 s p d f 7697 0.0000 1.0000 0.0000 0.0000 7698 7699 7700------------------------------------------------------------------------------ 7701 7702 7703*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 7704 7705NO ATOM L POPULATION 7706 s 7707 1 Si 0 0.00000 0.00000 7708 px py pz 7709 1 Si 1 0.12128 -0.27834 -0.18506 0.09777 7710 s 7711 2 Si 0 0.00000 0.00000 7712 px py pz 7713 2 Si 1 0.08991 -0.15950 0.23432 -0.09777 7714 s 7715 3 Si 0 0.00000 0.00000 7716 px py pz 7717 3 Si 1 0.06032 0.15951 0.18504 0.02514 7718 s 7719 4 Si 0 0.00000 0.00000 7720 px py pz 7721 4 Si 1 0.13300 0.27833 -0.23431 -0.02514 7722 s 7723 5 C 0 0.00000 0.00000 7724 px py pz 7725 5 C 1 0.16660 -0.10445 0.22156 0.32650 7726 s 7727 6 C 0 0.00000 0.00000 7728 px py pz 7729 6 C 1 0.20451 0.04468 0.30969 -0.32651 7730 s 7731 7 C 0 0.00000 0.00000 7732 px py pz 7733 7 C 1 0.08433 -0.04468 -0.22156 -0.18233 7734 s 7735 8 C 0 0.00000 0.00000 7736 px py pz 7737 8 C 1 0.14006 0.10445 -0.30969 0.18233 7738 7739 7740=== DISTRIBUTION === 7741 7742 1(Si) 0.1213 2(Si) 0.0899 3(Si) 0.0603 4(Si) 0.1330 7743 5(C ) 0.1666 6(C ) 0.2045 7(C ) 0.0843 8(C ) 0.1401 7744 7745 7746== ANGULAR MOMENTUM POPULATIONS === 7747 7748 s p d f 7749 0.0000 1.0000 0.0000 0.0000 7750 7751 7752------------------------------------------------------------------------------ 7753 7754 7755*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 7756 7757NO ATOM L POPULATION 7758 s 7759 1 Si 0 0.00000 0.00000 7760 px py pz 7761 1 Si 1 0.11857 0.18792 -0.28654 -0.03394 7762 s 7763 2 Si 0 0.00000 0.00000 7764 px py pz 7765 2 Si 1 0.08391 -0.24138 -0.15650 0.03394 7766 s 7767 3 Si 0 0.00000 0.00000 7768 px py pz 7769 3 Si 1 0.14129 0.24137 0.28654 0.03046 7770 s 7771 4 Si 0 0.00000 0.00000 7772 px py pz 7773 4 Si 1 0.06073 -0.18790 0.15650 -0.03046 7774 s 7775 5 C 0 0.00000 0.00000 7776 px py pz 7777 5 C 1 0.11145 0.27089 0.07150 -0.18154 7778 s 7779 6 C 0 0.00000 0.00000 7780 px py pz 7781 6 C 1 0.10411 0.26667 -0.00664 0.18154 7782 s 7783 7 C 0 0.00000 0.00000 7784 px py pz 7785 7 C 1 0.19137 -0.26667 -0.07150 -0.33933 7786 s 7787 8 C 0 0.00000 0.00000 7788 px py pz 7789 8 C 1 0.18857 -0.27089 0.00664 0.33933 7790 7791 7792=== DISTRIBUTION === 7793 7794 1(Si) 0.1186 2(Si) 0.0839 3(Si) 0.1413 4(Si) 0.0607 7795 5(C ) 0.1114 6(C ) 0.1041 7(C ) 0.1914 8(C ) 0.1886 7796 7797 7798== ANGULAR MOMENTUM POPULATIONS === 7799 7800 s p d f 7801 0.0000 1.0000 0.0000 0.0000 7802 7803 7804------------------------------------------------------------------------------ 7805 7806 7807*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68788E-01 ( 1.872eV) 7808 7809NO ATOM L POPULATION 7810 s 7811 1 Si 0 0.00109 -0.03306 7812 px py pz 7813 1 Si 1 0.00000 0.00000 0.00000 0.00002 7814 s 7815 2 Si 0 0.01558 -0.12482 7816 px py pz 7817 2 Si 1 0.00000 0.00000 0.00000 0.00002 7818 s 7819 3 Si 0 0.06722 -0.25926 7820 px py pz 7821 3 Si 1 0.00000 0.00000 0.00000 -0.00002 7822 s 7823 4 Si 0 0.17401 0.41714 7824 px py pz 7825 4 Si 1 0.00000 0.00000 0.00000 -0.00001 7826 s 7827 5 C 0 0.00000 -0.00001 7828 px py pz 7829 5 C 1 0.18553 0.32577 -0.24794 -0.13391 7830 s 7831 6 C 0 0.00000 -0.00001 7832 px py pz 7833 6 C 1 0.18553 -0.32577 0.24794 -0.13391 7834 s 7835 7 C 0 0.00000 0.00000 7836 px py pz 7837 7 C 1 0.18552 -0.32576 -0.24793 0.13390 7838 s 7839 8 C 0 0.00000 0.00000 7840 px py pz 7841 8 C 1 0.18552 0.32576 0.24793 0.13390 7842 7843 7844=== DISTRIBUTION === 7845 7846 1(Si) 0.0011 2(Si) 0.0156 3(Si) 0.0672 4(Si) 0.1740 7847 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 7848 7849 7850== ANGULAR MOMENTUM POPULATIONS === 7851 7852 s p d f 7853 0.2579 0.7421 0.0000 0.0000 7854 7855 7856------------------------------------------------------------------------------ 7857 7858 7859*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68788E-01 ( 1.872eV) 7860 7861NO ATOM L POPULATION 7862 s 7863 1 Si 0 0.00112 -0.03342 7864 px py pz 7865 1 Si 1 0.00000 0.00000 0.00000 -0.00001 7866 s 7867 2 Si 0 0.14332 -0.37857 7868 px py pz 7869 2 Si 1 0.00000 0.00000 0.00000 -0.00001 7870 s 7871 3 Si 0 0.10600 0.32557 7872 px py pz 7873 3 Si 1 0.00000 0.00000 0.00000 0.00000 7874 s 7875 4 Si 0 0.00747 0.08642 7876 px py pz 7877 4 Si 1 0.00000 0.00000 0.00000 0.00001 7878 s 7879 5 C 0 0.00000 0.00000 7880 px py pz 7881 5 C 1 0.18552 0.04496 0.24779 -0.34943 7882 s 7883 6 C 0 0.00000 0.00000 7884 px py pz 7885 6 C 1 0.18552 -0.04496 -0.24779 -0.34943 7886 s 7887 7 C 0 0.00000 0.00000 7888 px py pz 7889 7 C 1 0.18553 -0.04495 0.24779 0.34944 7890 s 7891 8 C 0 0.00000 0.00000 7892 px py pz 7893 8 C 1 0.18553 0.04495 -0.24779 0.34943 7894 7895 7896=== DISTRIBUTION === 7897 7898 1(Si) 0.0011 2(Si) 0.1433 3(Si) 0.1060 4(Si) 0.0075 7899 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 7900 7901 7902== ANGULAR MOMENTUM POPULATIONS === 7903 7904 s p d f 7905 0.2579 0.7421 0.0000 0.0000 7906 7907 7908------------------------------------------------------------------------------ 7909 7910 7911*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68788E-01 ( 1.872eV) 7912 7913NO ATOM L POPULATION 7914 s 7915 1 Si 0 0.19121 -0.43728 7916 px py pz 7917 1 Si 1 0.00000 0.00000 0.00000 0.00000 7918 s 7919 2 Si 0 0.03453 0.18581 7920 px py pz 7921 2 Si 1 0.00000 0.00000 0.00000 0.00000 7922 s 7923 3 Si 0 0.02021 0.14216 7924 px py pz 7925 3 Si 1 0.00000 0.00000 0.00000 0.00000 7926 s 7927 4 Si 0 0.01195 0.10930 7928 px py pz 7929 4 Si 1 0.00000 0.00000 0.00000 0.00000 7930 s 7931 5 C 0 0.00000 -0.00001 7932 px py pz 7933 5 C 1 0.18552 -0.27817 -0.25031 -0.21328 7934 s 7935 6 C 0 0.00000 -0.00001 7936 px py pz 7937 6 C 1 0.18553 0.27817 0.25031 -0.21328 7938 s 7939 7 C 0 0.00000 -0.00001 7940 px py pz 7941 7 C 1 0.18553 0.27818 -0.25031 0.21328 7942 s 7943 8 C 0 0.00000 0.00000 7944 px py pz 7945 8 C 1 0.18553 -0.27818 0.25031 0.21329 7946 7947 7948=== DISTRIBUTION === 7949 7950 1(Si) 0.1912 2(Si) 0.0345 3(Si) 0.0202 4(Si) 0.0119 7951 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 7952 7953 7954== ANGULAR MOMENTUM POPULATIONS === 7955 7956 s p d f 7957 0.2579 0.7421 0.0000 0.0000 7958 7959 7960------------------------------------------------------------------------------ 7961 7962 7963*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25577E+01 E=-0.12755E-01 ( -0.347eV) 7964 7965NO ATOM L POPULATION 7966 s 7967 1 Si 0 0.00000 0.00000 7968 px py pz 7969 1 Si 1 0.17327 -0.40510 -0.09464 -0.01437 7970 s 7971 2 Si 0 0.00000 0.00000 7972 px py pz 7973 2 Si 1 0.17327 0.40510 0.09464 -0.01437 7974 s 7975 3 Si 0 0.00000 0.00000 7976 px py pz 7977 3 Si 1 0.17327 0.40510 -0.09464 0.01437 7978 s 7979 4 Si 0 0.00000 0.00000 7980 px py pz 7981 4 Si 1 0.17327 -0.40510 0.09464 0.01437 7982 s 7983 5 C 0 0.11705 0.34212 7984 px py pz 7985 5 C 1 0.00000 0.00000 0.00000 0.00000 7986 s 7987 6 C 0 0.10433 -0.32300 7988 px py pz 7989 6 C 1 0.00000 -0.00001 0.00000 0.00000 7990 s 7991 7 C 0 0.04673 -0.21616 7992 px py pz 7993 7 C 1 0.00000 0.00000 0.00000 0.00000 7994 s 7995 8 C 0 0.03882 0.19704 7996 px py pz 7997 8 C 1 0.00000 0.00000 0.00000 0.00000 7998 7999 8000=== DISTRIBUTION === 8001 8002 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 8003 5(C ) 0.1170 6(C ) 0.1043 7(C ) 0.0467 8(C ) 0.0388 8004 8005 8006== ANGULAR MOMENTUM POPULATIONS === 8007 8008 s p d f 8009 0.3069 0.6931 0.0000 0.0000 8010 8011 8012------------------------------------------------------------------------------ 8013 8014 8015*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25577E+01 E=-0.12755E-01 ( -0.347eV) 8016 8017NO ATOM L POPULATION 8018 s 8019 1 Si 0 0.00000 0.00000 8020 px py pz 8021 1 Si 1 0.17327 -0.09498 0.40517 0.00910 8022 s 8023 2 Si 0 0.00000 0.00000 8024 px py pz 8025 2 Si 1 0.17327 0.09498 -0.40517 0.00910 8026 s 8027 3 Si 0 0.00000 0.00000 8028 px py pz 8029 3 Si 1 0.17327 0.09498 0.40517 -0.00910 8030 s 8031 4 Si 0 0.00000 0.00000 8032 px py pz 8033 4 Si 1 0.17327 -0.09498 -0.40517 -0.00910 8034 s 8035 5 C 0 0.04515 -0.21248 8036 px py pz 8037 5 C 1 0.00000 0.00000 0.00000 0.00000 8038 s 8039 6 C 0 0.04015 0.20037 8040 px py pz 8041 6 C 1 0.00000 0.00000 0.00000 0.00000 8042 s 8043 7 C 0 0.10679 -0.32678 8044 px py pz 8045 7 C 1 0.00000 0.00000 0.00001 0.00000 8046 s 8047 8 C 0 0.11485 0.33889 8048 px py pz 8049 8 C 1 0.00000 0.00000 0.00001 0.00000 8050 8051 8052=== DISTRIBUTION === 8053 8054 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 8055 5(C ) 0.0451 6(C ) 0.0401 7(C ) 0.1068 8(C ) 0.1148 8056 8057 8058== ANGULAR MOMENTUM POPULATIONS === 8059 8060 s p d f 8061 0.3069 0.6931 0.0000 0.0000 8062 8063 8064------------------------------------------------------------------------------ 8065 8066 8067*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25577E+01 E=-0.12755E-01 ( -0.347eV) 8068 8069NO ATOM L POPULATION 8070 s 8071 1 Si 0 0.00000 0.00000 8072 px py pz 8073 1 Si 1 0.17327 -0.01191 -0.01213 0.41591 8074 s 8075 2 Si 0 0.00000 0.00000 8076 px py pz 8077 2 Si 1 0.17327 0.01192 0.01213 0.41591 8078 s 8079 3 Si 0 0.00000 0.00001 8080 px py pz 8081 3 Si 1 0.17327 0.01191 -0.01213 -0.41591 8082 s 8083 4 Si 0 0.00000 -0.00001 8084 px py pz 8085 4 Si 1 0.17327 -0.01191 0.01213 -0.41591 8086 s 8087 5 C 0 0.06800 -0.26077 8088 px py pz 8089 5 C 1 0.00000 -0.00001 0.00001 0.00000 8090 s 8091 6 C 0 0.08572 -0.29278 8092 px py pz 8093 6 C 1 0.00000 0.00001 -0.00001 0.00001 8094 s 8095 7 C 0 0.07668 0.27692 8096 px py pz 8097 7 C 1 0.00000 0.00001 0.00001 0.00000 8098 s 8099 8 C 0 0.07652 0.27663 8100 px py pz 8101 8 C 1 0.00000 -0.00001 -0.00001 0.00001 8102 8103 8104=== DISTRIBUTION === 8105 8106 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 8107 5(C ) 0.0680 6(C ) 0.0857 7(C ) 0.0767 8(C ) 0.0765 8108 8109 8110== ANGULAR MOMENTUM POPULATIONS === 8111 8112 s p d f 8113 0.3069 0.6931 0.0000 0.0000 8114 8115 8116------------------------------------------------------------------------------ 8117 8118 8119*** ORBITAL= 16*** SPIN=BOTH SUM= 0.35593E+01 E=-0.21056E+00 ( -5.730eV) 8120 8121NO ATOM L POPULATION 8122 s 8123 1 Si 0 0.15189 0.38973 8124 px py pz 8125 1 Si 1 0.00000 0.00000 0.00000 0.00000 8126 s 8127 2 Si 0 0.15189 0.38973 8128 px py pz 8129 2 Si 1 0.00000 0.00000 0.00000 0.00000 8130 s 8131 3 Si 0 0.15189 0.38973 8132 px py pz 8133 3 Si 1 0.00000 0.00000 0.00000 0.00000 8134 s 8135 4 Si 0 0.15189 0.38973 8136 px py pz 8137 4 Si 1 0.00000 0.00000 0.00000 0.00000 8138 s 8139 5 C 0 0.09811 0.31323 8140 px py pz 8141 5 C 1 0.00000 0.00000 0.00000 0.00000 8142 s 8143 6 C 0 0.09811 0.31323 8144 px py pz 8145 6 C 1 0.00000 0.00000 0.00000 0.00000 8146 s 8147 7 C 0 0.09811 0.31323 8148 px py pz 8149 7 C 1 0.00000 0.00000 0.00000 0.00000 8150 s 8151 8 C 0 0.09811 0.31323 8152 px py pz 8153 8 C 1 0.00000 0.00000 0.00000 0.00000 8154 8155 8156=== DISTRIBUTION === 8157 8158 1(Si) 0.1519 2(Si) 0.1519 3(Si) 0.1519 4(Si) 0.1519 8159 5(C ) 0.0981 6(C ) 0.0981 7(C ) 0.0981 8(C ) 0.0981 8160 8161 8162== ANGULAR MOMENTUM POPULATIONS === 8163 8164 s p d f 8165 1.0000 0.0000 0.0000 0.0000 8166 8167 8168 ======================================== 8169 | POPULATION ANALYSIS ON EACH ATOM | 8170 ======================================== 8171 8172 8173NO ATOM SPIN TOTAL s p d f 8174 1 Si UP 1.51131 0.34531 1.16600 8175 1 Si DOWN 1.51131 0.34531 1.16600 8176 2 Si UP 1.51132 0.34531 1.16601 8177 2 Si DOWN 1.51132 0.34531 1.16601 8178 3 Si UP 1.51132 0.34531 1.16601 8179 3 Si DOWN 1.51132 0.34531 1.16601 8180 4 Si UP 1.51132 0.34531 1.16601 8181 4 Si DOWN 1.51132 0.34531 1.16601 8182 5 C UP 2.48868 0.32831 2.16038 8183 5 C DOWN 2.48868 0.32831 2.16038 8184 6 C UP 2.48868 0.32831 2.16038 8185 6 C DOWN 2.48868 0.32831 2.16038 8186 7 C UP 2.48868 0.32831 2.16038 8187 7 C DOWN 2.48868 0.32831 2.16038 8188 8 C UP 2.48868 0.32831 2.16038 8189 8 C DOWN 2.48868 0.32831 2.16038 8190 8191 8192 8193=== TOTAL ANGULAR MOMENTUM POPULATION === 8194 8195 SPIN s p d f 8196 UP 16.84% 83.16% 0.00% 0.00% 8197 UP 16.84% 83.16% 0.00% 0.00% 8198 TOTAL 16.84% 83.16% 0.00% 0.00% 8199 8200 output psi filename:./SiC.stress.movecs 8201 8202 ----------------- 8203 cputime in seconds 8204 prologue : 2.03759700001683 8205 main loop : 2.10528000001796 8206 epilogue : 0.521964999963529 8207 total : 4.66484199999832 8208 cputime/step: 8.09723076929983D-002 ( 26 evalulations, 8209 11 line searches) 8210 8211 ------------------------------- 8212 Time spent doing: 8213 FFTs : 0.562287998851389 2.16264614942842D-002 8214 dot products : 0.265646999701858 1.02171922962253D-002 8215 geodesic : 0.207057000254281 7.96373077901080D-003 8216 exchange correlation : 6.37310000602156D-002 2.45119231000829D-003 8217 local pseudopotentials : 1.03699997998774D-003 3.98846146149131D-005 8218 non-local pseudopotentials : 0.305565999704413 1.17525384501697D-002 8219 hartree potentials : 5.18100045155734D-003 1.99269248136821D-004 8220 structure factors : 9.00430012261495D-002 3.46319235485190D-003 8221 masking and packing : 0.217610001214780 8.36961543133769D-003 8222 8223 >>> JOB COMPLETED AT Thu May 13 09:24:13 2004 <<< 8224 8225 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 8226 Line search: 8227 step= 1.00 grad=-1.8D-08 hess= 7.3D-09 energy= -38.356796 mode=accept 8228 new step= 1.00 predicted energy= -38.356796 8229 8230 -------- 8231 Step 3 8232 -------- 8233 8234 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 8235 **************************************************** 8236 * * 8237 * NWPW PSPW Calculation * 8238 * * 8239 * [ (Grassman/Stiefel manifold implementation) ] * 8240 * * 8241 * [ NorthWest Chemistry implementation ] * 8242 * * 8243 * version #5.10 06/12/02 * 8244 * * 8245 * This code was developed by Eric J. Bylaska, * 8246 * and was based upon algorithms and code * 8247 * developed by the group of Prof. John H. Weare * 8248 * * 8249 **************************************************** 8250 >>> JOB STARTED AT Thu May 13 09:24:13 2004 <<< 8251 ================ input data ======================== 8252 8253 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 8254 8255 input psi filename:./SiC.stress.movecs 8256 8257 number of processors used: 1 8258 parallel mapping : slab 8259 8260 options: 8261 boundary conditions = periodic (version3) 8262 electron spin = restricted 8263 exchange-correlation = Vosko et al parameterization 8264 8265 elements involved in the cluster: 8266 1: Si core charge: 4.0 lmax= 2 8267 comment : Hamann pseudopotential 8268 pseudpotential type : 0 8269 highest angular component : 2 8270 local potential used : 2 8271 number of non-local projections: 4 8272 cutoff = 1.059 1.286 1.286 8273 8274 2: C core charge: 4.0 lmax= 2 8275 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 8276 pseudpotential type : 0 8277 highest angular component : 2 8278 local potential used : 2 8279 number of non-local projections: 4 8280 cutoff = 0.800 0.850 0.850 8281 8282 8283 total charge: 0 8284 8285 atomic composition: 8286 Si: 4 C : 4 8287 8288 number of active electrons: spin up= 16 down= 16 (fourier space) 8289 number of active orbitals : spin up= 16 down= 16 (fourier space) 8290 8291 supercell: 8292 cell_name: cell_default 8293 lattice: a1=< 8.174 0.000 0.000 > 8294 a2=< 0.000 8.174 0.000 > 8295 a3=< 0.000 0.000 8.174 > 8296 reciprocal: b1=< 0.769 0.000 0.000 > 8297 b2=< 0.000 0.769 0.000 > 8298 b3=< 0.000 0.000 0.769 > 8299 lattice: a= 8.174 b= 8.174 c= 8.174 8300 alpha= 90.000 beta= 90.000 gamma= 90.000 8301 omega= 546.1 8302 8303 density cutoff= 18.910 fft= 16x 16x 16( 1052 waves 1052 per task) 8304 wavefnc cutoff= 18.910 fft= 16x 16x 16( 1052 waves 1052 per task) 8305 ewald summation: cut radius= 2.60 and 8 8306 madelung= 1.76011888 8307 8308 technical parameters: 8309 time step= 5.80 ficticious mass= 400000.0 8310 tolerance=.100E-08 (energy) 0.100E-08 (density) 8311 8312 8313 8314 8315 8316== Energy Calculation == 8317 8318 8319 ============ Grassmann lmbfgs iteration ============ 8320 >>> ITERATION STARTED AT Thu May 13 09:24:15 2004 <<< 8321 iter. Energy DeltaE DeltaRho 8322 ------------------------------------------------------ 8323 10 -0.3835679552E+02 -0.23118E-10 0.31787E-13 8324 *** tolerance ok. iteration terminated 8325 >>> ITERATION ENDED AT Thu May 13 09:24:15 2004 <<< 8326 8327 8328== Summary Of Results == 8329 8330 number of electrons: spin up= 16.00000 down= 16.00000 (real space) 8331 8332 total energy : -0.3835679552E+02 ( -0.47946E+01/ion) 8333 total orbital energy: 0.5062567023E+01 ( 0.31641E+00/electron) 8334 hartree energy : 0.5025656397E+01 ( 0.31410E+00/electron) 8335 exc-corr energy : -0.1232399185E+02 ( -0.77025E+00/electron) 8336 ion-ion energy : -0.4217931017E+02 ( -0.52724E+01/ion) 8337 8338 K.S. kinetic energy : 0.2432452092E+02 ( 0.15203E+01/electron) 8339 K.S. V_l energy : -0.1579819422E+02 ( -0.98739E+00/electron) 8340 K.S. V_nl energy : 0.2594523399E+01 ( 0.16216E+00/electron) 8341 K.S. V_Hart energy : 0.1005131279E+02 ( 0.62821E+00/electron) 8342 K.S. V_xc energy : -0.1610959587E+02 ( -0.10068E+01/electron) 8343 Virial Coefficient : -0.7918739268E+00 8344 8345 orbital energies: 8346 0.3693138E+00 ( 10.050eV) 8347 0.3693138E+00 ( 10.050eV) 8348 0.3693138E+00 ( 10.050eV) 8349 0.2443013E+00 ( 6.648eV) 8350 0.2443009E+00 ( 6.648eV) 8351 0.2443004E+00 ( 6.648eV) 8352 0.2442997E+00 ( 6.648eV) 8353 0.2442992E+00 ( 6.648eV) 8354 0.2442988E+00 ( 6.648eV) 8355 0.6878831E-01 ( 1.872eV) 8356 0.6878828E-01 ( 1.872eV) 8357 0.6878823E-01 ( 1.872eV) 8358 -0.1275511E-01 ( -0.347eV) 8359 -0.1275511E-01 ( -0.347eV) 8360 -0.1275511E-01 ( -0.347eV) 8361 -0.2105579E+00 ( -5.730eV) 8362 8363 Total PSPW energy : -0.3835679552E+02 8364 8365 8366=== Spin Contamination === 8367 8368 <Sexact^2> = 0.00000000000000D+000 8369 <S^2> = 0.00000000000000D+000 8370 8371 8372 8373== Center of Charge == 8374 8375spin up ( 0.0000, 0.0000, 0.0000 ) 8376spin down ( 0.0000, 0.0000, 0.0000 ) 8377 total ( 0.0000, 0.0000, 0.0000 ) 8378ionic ( 0.0000, 0.0000, 0.0000 ) 8379crystal ( 0.0000, 0.0000, 0.0000 ) 8380 8381 8382== Crystal Dipole == 8383 8384mu = ( 0.0000, 0.0000, 0.0000 ) au 8385|mu| = 0.0000 au, 0.0001 Debye 8386 8387 8388== Molecular Dipole wrt Center of Mass == 8389 8390mu = ( 0.0000, 0.0000, 0.0000 ) au 8391|mu| = 0.0000 au, 0.0001 Debye 8392 8393 8394== Gradient Calculation == 8395 8396 8397Translation force removed: ( 0.00000 0.00000 0.00000) 8398 8399 8400 ============= Ion Gradients ================= 8401 Ion Positions: 8402 1 Si ( -4.08678 -4.08678 -4.08678 ) 8403 2 Si ( 0.00000 0.00000 4.08678 ) 8404 3 Si ( 0.00000 4.08678 -0.00001 ) 8405 4 Si ( 4.08678 0.00000 0.00001 ) 8406 5 C ( -2.04341 -2.04337 -2.04341 ) 8407 6 C ( 2.04342 2.04338 -2.04341 ) 8408 7 C ( 2.04337 -2.04343 2.04340 ) 8409 8 C ( -2.04338 2.04343 2.04341 ) 8410 Ion Forces: 8411 1 Si ( 0.00000 0.00000 0.00000 ) 8412 2 Si ( 0.00000 0.00000 0.00000 ) 8413 3 Si ( 0.00000 0.00000 0.00000 ) 8414 4 Si ( 0.00000 0.00000 0.00000 ) 8415 5 C ( 0.00000 0.00000 0.00000 ) 8416 6 C ( 0.00000 0.00000 0.00000 ) 8417 7 C ( 0.00000 0.00000 0.00000 ) 8418 8 C ( 0.00000 0.00000 0.00000 ) 8419 C.O.M. ( 0.00000 0.00000 0.00000 ) 8420 =============================================== 8421 |F|= 0.5994249322E-05 8422 8423 8424 pseudopotential is not correctly formatted:Si.vpp2 8425 8426 Outputing formatted_stress_filename: ./Si.vpp2 8427 8428 pseudopotential is not correctly formatted:C.vpp2 8429 8430 Outputing formatted_stress_filename: ./C.vpp2 8431 8432 8433 8434====================== 8435= Stress calculation = 8436====================== 8437 8438 8439 ============= total gradient ============== 8440 S = ( 0.00000 0.00000 0.00000 ) 8441 ( 0.00000 0.00000 0.00000 ) 8442 ( 0.00000 0.00000 0.00000 ) 8443 =================================================== 8444 |S| = 0.75300E-06 8445 pressure = 0.433E-06 au 8446 = 0.127E-03 Mbar 8447 = 0.127E-01 GPa 8448 = 0.126E+03 atm 8449 8450 8451====================== 8452= Stress calculation = 8453====================== 8454 8455 8456 ============= Internal Stress Tensor ============== 8457 S = ( 0.00000 0.00000 0.00000 ) 8458 ( 0.00000 0.00000 0.00000 ) 8459 ( 0.00000 0.00000 0.00000 ) 8460 =================================================== 8461 |S| = 0.11271E-07 8462 pressure = -.649E-08 au 8463 = -.191E-05 Mbar 8464 = -.191E-03 GPa 8465 = -.188E+01 atm 8466 8467 8468 8469 ************************************************************* 8470 ** ** 8471 ** PSPW Mulliken analysis ** 8472 ** ** 8473 ** Population analysis algorithm devloped by Ryoichi Kawai ** 8474 ** ** 8475 ** Thu May 13 09:24 ** 8476 ** ** 8477 ************************************************************* 8478 8479 8480== XYZ OUTPUT == 8481 8482 8483 8 8484 8485Si -2.162630 -2.162629 -2.162629 8486Si 0.000000 0.000000 2.162629 8487Si 0.000000 2.162629 -0.000003 8488Si 2.162629 0.000000 0.000003 8489C -1.081326 -1.081306 -1.081323 8490C 1.081329 1.081307 -1.081325 8491C 1.081305 -1.081338 1.081322 8492C -1.081308 1.081336 1.081327 8493 8494 8495 ===================================================== 8496 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 8497 ===================================================== 8498 8499 8500== Using pseudoatomic orbital expansion == 8501 8502 8503------------------------------------------------------------------------------ 8504 8505 8506*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69588E+00 E= 0.36931E+00 ( 10.050eV) 8507 8508NO ATOM L POPULATION 8509 s 8510 1 Si 0 0.00000 0.00000 8511 px py pz 8512 1 Si 1 0.01315 -0.06414 0.05018 0.08071 8513 s 8514 2 Si 0 0.00000 0.00000 8515 px py pz 8516 2 Si 1 0.01315 -0.06410 0.05024 0.08071 8517 s 8518 3 Si 0 0.00000 0.00000 8519 px py pz 8520 3 Si 1 0.01315 -0.06411 0.05019 0.08074 8521 s 8522 4 Si 0 0.00000 0.00000 8523 px py pz 8524 4 Si 1 0.01316 -0.06414 0.05023 0.08075 8525 s 8526 5 C 0 0.00000 -0.00002 8527 px py pz 8528 5 C 1 0.23684 0.27214 -0.21309 -0.34260 8529 s 8530 6 C 0 0.00000 0.00000 8531 px py pz 8532 6 C 1 0.23686 0.27215 -0.21310 -0.34261 8533 s 8534 7 C 0 0.00000 0.00000 8535 px py pz 8536 7 C 1 0.23685 0.27215 -0.21309 -0.34261 8537 s 8538 8 C 0 0.00000 0.00001 8539 px py pz 8540 8 C 1 0.23685 0.27213 -0.21310 -0.34260 8541 8542 8543=== DISTRIBUTION === 8544 8545 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0132 8546 5(C ) 0.2368 6(C ) 0.2369 7(C ) 0.2369 8(C ) 0.2368 8547 8548 8549== ANGULAR MOMENTUM POPULATIONS === 8550 8551 s p d f 8552 0.0000 1.0000 0.0000 0.0000 8553 8554 8555------------------------------------------------------------------------------ 8556 8557 8558*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69588E+00 E= 0.36931E+00 ( 10.050eV) 8559 8560NO ATOM L POPULATION 8561 s 8562 1 Si 0 0.00000 0.00000 8563 px py pz 8564 1 Si 1 0.01314 0.07892 0.08237 0.01148 8565 s 8566 2 Si 0 0.00000 0.00000 8567 px py pz 8568 2 Si 1 0.01315 0.07899 0.08235 0.01148 8569 s 8570 3 Si 0 0.00000 0.00000 8571 px py pz 8572 3 Si 1 0.01315 0.07899 0.08236 0.01150 8573 s 8574 4 Si 0 0.00000 0.00000 8575 px py pz 8576 4 Si 1 0.01315 0.07893 0.08236 0.01150 8577 s 8578 5 C 0 0.00000 -0.00001 8579 px py pz 8580 5 C 1 0.23685 -0.33510 -0.34954 -0.04877 8581 s 8582 6 C 0 0.00000 0.00001 8583 px py pz 8584 6 C 1 0.23685 -0.33510 -0.34954 -0.04877 8585 s 8586 7 C 0 0.00000 0.00001 8587 px py pz 8588 7 C 1 0.23685 -0.33510 -0.34954 -0.04876 8589 s 8590 8 C 0 0.00000 0.00000 8591 px py pz 8592 8 C 1 0.23685 -0.33510 -0.34955 -0.04877 8593 8594 8595=== DISTRIBUTION === 8596 8597 1(Si) 0.0131 2(Si) 0.0132 3(Si) 0.0132 4(Si) 0.0131 8598 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2369 8599 8600 8601== ANGULAR MOMENTUM POPULATIONS === 8602 8603 s p d f 8604 0.0000 1.0000 0.0000 0.0000 8605 8606 8607------------------------------------------------------------------------------ 8608 8609 8610*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69588E+00 E= 0.36931E+00 ( 10.050eV) 8611 8612NO ATOM L POPULATION 8613 s 8614 1 Si 0 0.00000 0.00000 8615 px py pz 8616 1 Si 1 0.01314 0.05297 -0.06198 0.08061 8617 s 8618 2 Si 0 0.00000 0.00000 8619 px py pz 8620 2 Si 1 0.01315 0.05293 -0.06204 0.08061 8621 s 8622 3 Si 0 0.00000 0.00000 8623 px py pz 8624 3 Si 1 0.01315 0.05294 -0.06199 0.08065 8625 s 8626 4 Si 0 0.00000 0.00000 8627 px py pz 8628 4 Si 1 0.01316 0.05296 -0.06203 0.08065 8629 s 8630 5 C 0 0.00000 0.00000 8631 px py pz 8632 5 C 1 0.23686 -0.22472 0.26318 -0.34219 8633 s 8634 6 C 0 0.00000 -0.00002 8635 px py pz 8636 6 C 1 0.23684 -0.22472 0.26317 -0.34218 8637 s 8638 7 C 0 0.00000 0.00002 8639 px py pz 8640 7 C 1 0.23685 -0.22471 0.26317 -0.34219 8641 s 8642 8 C 0 0.00000 0.00000 8643 px py pz 8644 8 C 1 0.23685 -0.22472 0.26317 -0.34219 8645 8646 8647=== DISTRIBUTION === 8648 8649 1(Si) 0.0131 2(Si) 0.0131 3(Si) 0.0131 4(Si) 0.0132 8650 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2369 8651 8652 8653== ANGULAR MOMENTUM POPULATIONS === 8654 8655 s p d f 8656 0.0000 1.0000 0.0000 0.0000 8657 8658 8659------------------------------------------------------------------------------ 8660 8661 8662*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 8663 8664NO ATOM L POPULATION 8665 s 8666 1 Si 0 0.00000 0.00000 8667 px py pz 8668 1 Si 1 0.08472 -0.24975 -0.14940 -0.00549 8669 s 8670 2 Si 0 0.00000 0.00000 8671 px py pz 8672 2 Si 1 0.11740 0.17587 -0.29401 0.00548 8673 s 8674 3 Si 0 0.00000 0.00000 8675 px py pz 8676 3 Si 1 0.05340 -0.17588 0.14940 0.01232 8677 s 8678 4 Si 0 0.00000 0.00000 8679 px py pz 8680 4 Si 1 0.14897 0.24975 0.29401 -0.01232 8681 s 8682 5 C 0 0.00000 0.00000 8683 px py pz 8684 5 C 1 0.10231 0.26486 0.05562 0.17048 8685 s 8686 6 C 0 0.00000 0.00000 8687 px py pz 8688 6 C 1 0.10483 0.27315 0.03402 -0.17048 8689 s 8690 7 C 0 0.00000 -0.00001 8691 px py pz 8692 7 C 1 0.19738 -0.27315 -0.05561 0.34594 8693 s 8694 8 C 0 0.00000 0.00001 8695 px py pz 8696 8 C 1 0.19098 -0.26485 -0.03401 -0.34594 8697 8698 8699=== DISTRIBUTION === 8700 8701 1(Si) 0.0847 2(Si) 0.1174 3(Si) 0.0534 4(Si) 0.1490 8702 5(C ) 0.1023 6(C ) 0.1048 7(C ) 0.1974 8(C ) 0.1910 8703 8704 8705== ANGULAR MOMENTUM POPULATIONS === 8706 8707 s p d f 8708 0.0000 1.0000 0.0000 0.0000 8709 8710 8711------------------------------------------------------------------------------ 8712 8713 8714*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 8715 8716NO ATOM L POPULATION 8717 s 8718 1 Si 0 0.00000 0.00000 8719 px py pz 8720 1 Si 1 0.08103 -0.14869 0.24250 -0.01057 8721 s 8722 2 Si 0 0.00000 0.00000 8723 px py pz 8724 2 Si 1 0.11821 -0.29532 -0.17572 0.01057 8725 s 8726 3 Si 0 0.00000 0.00000 8727 px py pz 8728 3 Si 1 0.14915 0.29532 -0.24251 -0.05593 8729 s 8730 4 Si 0 0.00000 0.00000 8731 px py pz 8732 4 Si 1 0.05612 0.14868 0.17573 0.05593 8733 s 8734 5 C 0 0.00000 0.00000 8735 px py pz 8736 5 C 1 0.17592 -0.00017 0.24185 -0.34268 8737 s 8738 6 C 0 0.00000 0.00000 8739 px py pz 8740 6 C 1 0.21211 -0.08085 0.29688 0.34268 8741 s 8742 7 C 0 0.00000 -0.00001 8743 px py pz 8744 7 C 1 0.09218 0.08086 -0.24185 0.16477 8745 s 8746 8 C 0 0.00000 0.00001 8747 px py pz 8748 8 C 1 0.11529 0.00017 -0.29689 -0.16477 8749 8750 8751=== DISTRIBUTION === 8752 8753 1(Si) 0.0810 2(Si) 0.1182 3(Si) 0.1492 4(Si) 0.0561 8754 5(C ) 0.1759 6(C ) 0.2121 7(C ) 0.0922 8(C ) 0.1153 8755 8756 8757== ANGULAR MOMENTUM POPULATIONS === 8758 8759 s p d f 8760 0.0000 1.0000 0.0000 0.0000 8761 8762 8763------------------------------------------------------------------------------ 8764 8765 8766*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 8767 8768NO ATOM L POPULATION 8769 s 8770 1 Si 0 0.00000 0.00000 8771 px py pz 8772 1 Si 1 0.00430 0.00817 -0.06503 -0.00034 8773 s 8774 2 Si 0 0.00000 0.00000 8775 px py pz 8776 2 Si 1 0.00057 0.01636 0.01728 0.00034 8777 s 8778 3 Si 0 0.00000 -0.00001 8779 px py pz 8780 3 Si 1 0.20189 -0.01636 0.06503 -0.44429 8781 s 8782 4 Si 0 0.00000 -0.00001 8783 px py pz 8784 4 Si 1 0.19775 -0.00817 -0.01728 0.44428 8785 s 8786 5 C 0 0.00000 0.00000 8787 px py pz 8788 5 C 1 0.17302 0.29871 -0.28421 0.05490 8789 s 8790 6 C 0 0.00000 0.00000 8791 px py pz 8792 6 C 1 0.12573 -0.24077 0.25444 -0.05489 8793 s 8794 7 C 0 0.00000 0.00000 8795 px py pz 8796 7 C 1 0.14077 0.24077 0.28421 -0.04497 8797 s 8798 8 C 0 0.00000 0.00000 8799 px py pz 8800 8 C 1 0.15599 -0.29871 -0.25444 0.04496 8801 8802 8803=== DISTRIBUTION === 8804 8805 1(Si) 0.0043 2(Si) 0.0006 3(Si) 0.2019 4(Si) 0.1978 8806 5(C ) 0.1730 6(C ) 0.1257 7(C ) 0.1408 8(C ) 0.1560 8807 8808 8809== ANGULAR MOMENTUM POPULATIONS === 8810 8811 s p d f 8812 0.0000 1.0000 0.0000 0.0000 8813 8814 8815------------------------------------------------------------------------------ 8816 8817 8818*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 8819 8820NO ATOM L POPULATION 8821 s 8822 1 Si 0 0.00000 0.00000 8823 px py pz 8824 1 Si 1 0.19684 -0.07011 -0.02308 -0.43748 8825 s 8826 2 Si 0 0.00000 0.00000 8827 px py pz 8828 2 Si 1 0.19678 -0.01201 0.07246 0.43747 8829 s 8830 3 Si 0 0.00000 0.00000 8831 px py pz 8832 3 Si 1 0.00070 0.01202 0.02307 0.00480 8833 s 8834 4 Si 0 0.00000 0.00000 8835 px py pz 8836 4 Si 1 0.01019 0.07011 -0.07245 -0.00480 8837 s 8838 5 C 0 0.00000 0.00000 8839 px py pz 8840 5 C 1 0.16397 0.23253 0.31814 0.09320 8841 s 8842 6 C 0 0.00000 0.00000 8843 px py pz 8844 6 C 1 0.14195 -0.29245 -0.21849 -0.09320 8845 s 8846 7 C 0 0.00000 0.00000 8847 px py pz 8848 7 C 1 0.18725 0.29245 -0.31814 -0.02271 8849 s 8850 8 C 0 0.00000 0.00000 8851 px py pz 8852 8 C 1 0.10233 -0.23253 0.21849 0.02271 8853 8854 8855=== DISTRIBUTION === 8856 8857 1(Si) 0.1968 2(Si) 0.1968 3(Si) 0.0007 4(Si) 0.0102 8858 5(C ) 0.1640 6(C ) 0.1420 7(C ) 0.1873 8(C ) 0.1023 8859 8860 8861== ANGULAR MOMENTUM POPULATIONS === 8862 8863 s p d f 8864 0.0000 1.0000 0.0000 0.0000 8865 8866 8867------------------------------------------------------------------------------ 8868 8869 8870*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 8871 8872NO ATOM L POPULATION 8873 s 8874 1 Si 0 0.00000 0.00000 8875 px py pz 8876 1 Si 1 0.12129 0.27837 0.18501 -0.09783 8877 s 8878 2 Si 0 0.00000 0.00000 8879 px py pz 8880 2 Si 1 0.08990 0.15944 -0.23433 0.09783 8881 s 8882 3 Si 0 0.00000 0.00000 8883 px py pz 8884 3 Si 1 0.06028 -0.15945 -0.18499 -0.02512 8885 s 8886 4 Si 0 0.00000 0.00000 8887 px py pz 8888 4 Si 1 0.13302 -0.27837 0.23431 0.02513 8889 s 8890 5 C 0 0.00000 0.00000 8891 px py pz 8892 5 C 1 0.16661 0.10451 -0.22150 -0.32654 8893 s 8894 6 C 0 0.00000 0.00000 8895 px py pz 8896 6 C 1 0.20455 -0.04468 -0.30972 0.32654 8897 s 8898 7 C 0 0.00000 0.00000 8899 px py pz 8900 7 C 1 0.08427 0.04468 0.22150 0.18224 8901 s 8902 8 C 0 0.00000 0.00000 8903 px py pz 8904 8 C 1 0.14006 -0.10451 0.30972 -0.18224 8905 8906 8907=== DISTRIBUTION === 8908 8909 1(Si) 0.1213 2(Si) 0.0899 3(Si) 0.0603 4(Si) 0.1330 8910 5(C ) 0.1666 6(C ) 0.2046 7(C ) 0.0843 8(C ) 0.1401 8911 8912 8913== ANGULAR MOMENTUM POPULATIONS === 8914 8915 s p d f 8916 0.0000 1.0000 0.0000 0.0000 8917 8918 8919------------------------------------------------------------------------------ 8920 8921 8922*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24430E+00 ( 6.648eV) 8923 8924NO ATOM L POPULATION 8925 s 8926 1 Si 0 0.00000 0.00000 8927 px py pz 8928 1 Si 1 0.11858 -0.18787 0.28659 0.03394 8929 s 8930 2 Si 0 0.00000 0.00000 8931 px py pz 8932 2 Si 1 0.08390 0.24139 0.15644 -0.03394 8933 s 8934 3 Si 0 0.00000 0.00000 8935 px py pz 8936 3 Si 1 0.14133 -0.24138 -0.28659 -0.03046 8937 s 8938 4 Si 0 0.00000 0.00000 8939 px py pz 8940 4 Si 1 0.06069 0.18786 -0.15645 0.03046 8941 s 8942 5 C 0 0.00000 0.00000 8943 px py pz 8944 5 C 1 0.11142 -0.27088 -0.07154 0.18146 8945 s 8946 6 C 0 0.00000 0.00000 8947 px py pz 8948 6 C 1 0.10408 -0.26666 0.00660 -0.18146 8949 s 8950 7 C 0 0.00000 0.00000 8951 px py pz 8952 7 C 1 0.19140 0.26667 0.07154 0.33937 8953 s 8954 8 C 0 0.00000 0.00000 8955 px py pz 8956 8 C 1 0.18860 0.27089 -0.00660 -0.33937 8957 8958 8959=== DISTRIBUTION === 8960 8961 1(Si) 0.1186 2(Si) 0.0839 3(Si) 0.1413 4(Si) 0.0607 8962 5(C ) 0.1114 6(C ) 0.1041 7(C ) 0.1914 8(C ) 0.1886 8963 8964 8965== ANGULAR MOMENTUM POPULATIONS === 8966 8967 s p d f 8968 0.0000 1.0000 0.0000 0.0000 8969 8970 8971------------------------------------------------------------------------------ 8972 8973 8974*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68788E-01 ( 1.872eV) 8975 8976NO ATOM L POPULATION 8977 s 8978 1 Si 0 0.00114 0.03373 8979 px py pz 8980 1 Si 1 0.00000 0.00000 0.00000 -0.00002 8981 s 8982 2 Si 0 0.01570 0.12529 8983 px py pz 8984 2 Si 1 0.00000 0.00000 0.00000 -0.00002 8985 s 8986 3 Si 0 0.06679 0.25844 8987 px py pz 8988 3 Si 1 0.00000 0.00000 0.00000 0.00002 8989 s 8990 4 Si 0 0.17427 -0.41746 8991 px py pz 8992 4 Si 1 0.00000 0.00000 0.00000 0.00001 8993 s 8994 5 C 0 0.00000 0.00001 8995 px py pz 8996 5 C 1 0.18553 -0.32546 0.24781 0.13488 8997 s 8998 6 C 0 0.00000 0.00001 8999 px py pz 9000 6 C 1 0.18553 0.32546 -0.24781 0.13488 9001 s 9002 7 C 0 0.00000 0.00000 9003 px py pz 9004 7 C 1 0.18552 0.32546 0.24781 -0.13487 9005 s 9006 8 C 0 0.00000 0.00000 9007 px py pz 9008 8 C 1 0.18552 -0.32546 -0.24781 -0.13487 9009 9010 9011=== DISTRIBUTION === 9012 9013 1(Si) 0.0011 2(Si) 0.0157 3(Si) 0.0668 4(Si) 0.1743 9014 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 9015 9016 9017== ANGULAR MOMENTUM POPULATIONS === 9018 9019 s p d f 9020 0.2579 0.7421 0.0000 0.0000 9021 9022 9023------------------------------------------------------------------------------ 9024 9025 9026*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68788E-01 ( 1.872eV) 9027 9028NO ATOM L POPULATION 9029 s 9030 1 Si 0 0.00114 -0.03374 9031 px py pz 9032 1 Si 1 0.00000 0.00000 0.00000 -0.00001 9033 s 9034 2 Si 0 0.14301 -0.37817 9035 px py pz 9036 2 Si 1 0.00000 0.00000 0.00000 -0.00001 9037 s 9038 3 Si 0 0.10640 0.32619 9039 px py pz 9040 3 Si 1 0.00000 0.00000 0.00000 0.00000 9041 s 9042 4 Si 0 0.00735 0.08572 9043 px py pz 9044 4 Si 1 0.00000 0.00000 0.00000 0.00001 9045 s 9046 5 C 0 0.00000 0.00000 9047 px py pz 9048 5 C 1 0.18552 0.04409 0.24804 -0.34936 9049 s 9050 6 C 0 0.00000 0.00000 9051 px py pz 9052 6 C 1 0.18552 -0.04409 -0.24804 -0.34936 9053 s 9054 7 C 0 0.00000 0.00000 9055 px py pz 9056 7 C 1 0.18553 -0.04408 0.24805 0.34937 9057 s 9058 8 C 0 0.00000 0.00000 9059 px py pz 9060 8 C 1 0.18553 0.04408 -0.24805 0.34936 9061 9062 9063=== DISTRIBUTION === 9064 9065 1(Si) 0.0011 2(Si) 0.1430 3(Si) 0.1064 4(Si) 0.0073 9066 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 9067 9068 9069== ANGULAR MOMENTUM POPULATIONS === 9070 9071 s p d f 9072 0.2579 0.7421 0.0000 0.0000 9073 9074 9075------------------------------------------------------------------------------ 9076 9077 9078*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68788E-01 ( 1.872eV) 9079 9080NO ATOM L POPULATION 9081 s 9082 1 Si 0 0.19115 -0.43720 9083 px py pz 9084 1 Si 1 0.00000 0.00000 0.00000 0.00000 9085 s 9086 2 Si 0 0.03471 0.18632 9087 px py pz 9088 2 Si 1 0.00000 0.00000 0.00000 0.00000 9089 s 9090 3 Si 0 0.02023 0.14224 9091 px py pz 9092 3 Si 1 0.00000 0.00000 0.00000 0.00000 9093 s 9094 4 Si 0 0.01180 0.10864 9095 px py pz 9096 4 Si 1 0.00000 0.00000 0.00000 0.00000 9097 s 9098 5 C 0 0.00000 -0.00001 9099 px py pz 9100 5 C 1 0.18552 -0.27867 -0.25018 -0.21279 9101 s 9102 6 C 0 0.00000 -0.00001 9103 px py pz 9104 6 C 1 0.18553 0.27867 0.25018 -0.21279 9105 s 9106 7 C 0 0.00000 -0.00001 9107 px py pz 9108 7 C 1 0.18553 0.27867 -0.25018 0.21279 9109 s 9110 8 C 0 0.00000 0.00000 9111 px py pz 9112 8 C 1 0.18553 -0.27867 0.25018 0.21279 9113 9114 9115=== DISTRIBUTION === 9116 9117 1(Si) 0.1911 2(Si) 0.0347 3(Si) 0.0202 4(Si) 0.0118 9118 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 9119 9120 9121== ANGULAR MOMENTUM POPULATIONS === 9122 9123 s p d f 9124 0.2579 0.7421 0.0000 0.0000 9125 9126 9127------------------------------------------------------------------------------ 9128 9129 9130*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25577E+01 E=-0.12755E-01 ( -0.347eV) 9131 9132NO ATOM L POPULATION 9133 s 9134 1 Si 0 0.00000 0.00000 9135 px py pz 9136 1 Si 1 0.17327 -0.40502 -0.09496 -0.01441 9137 s 9138 2 Si 0 0.00000 0.00000 9139 px py pz 9140 2 Si 1 0.17327 0.40502 0.09496 -0.01441 9141 s 9142 3 Si 0 0.00000 0.00000 9143 px py pz 9144 3 Si 1 0.17327 0.40502 -0.09496 0.01441 9145 s 9146 4 Si 0 0.00000 0.00000 9147 px py pz 9148 4 Si 1 0.17327 -0.40502 0.09496 0.01441 9149 s 9150 5 C 0 0.11718 0.34231 9151 px py pz 9152 5 C 1 0.00000 0.00000 0.00000 0.00000 9153 s 9154 6 C 0 0.10442 -0.32313 9155 px py pz 9156 6 C 1 0.00000 -0.00001 0.00000 0.00000 9157 s 9158 7 C 0 0.04662 -0.21592 9159 px py pz 9160 7 C 1 0.00000 0.00000 0.00000 0.00000 9161 s 9162 8 C 0 0.03871 0.19675 9163 px py pz 9164 8 C 1 0.00000 0.00000 0.00000 0.00000 9165 9166 9167=== DISTRIBUTION === 9168 9169 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 9170 5(C ) 0.1172 6(C ) 0.1044 7(C ) 0.0466 8(C ) 0.0387 9171 9172 9173== ANGULAR MOMENTUM POPULATIONS === 9174 9175 s p d f 9176 0.3069 0.6931 0.0000 0.0000 9177 9178 9179------------------------------------------------------------------------------ 9180 9181 9182*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25577E+01 E=-0.12755E-01 ( -0.347eV) 9183 9184NO ATOM L POPULATION 9185 s 9186 1 Si 0 0.00000 0.00000 9187 px py pz 9188 1 Si 1 0.17327 -0.09531 0.40509 0.00926 9189 s 9190 2 Si 0 0.00000 0.00000 9191 px py pz 9192 2 Si 1 0.17327 0.09531 -0.40509 0.00926 9193 s 9194 3 Si 0 0.00000 0.00000 9195 px py pz 9196 3 Si 1 0.17327 0.09531 0.40509 -0.00926 9197 s 9198 4 Si 0 0.00000 0.00000 9199 px py pz 9200 4 Si 1 0.17327 -0.09531 -0.40509 -0.00926 9201 s 9202 5 C 0 0.04508 -0.21231 9203 px py pz 9204 5 C 1 0.00000 0.00000 0.00000 0.00000 9205 s 9206 6 C 0 0.04000 0.19999 9207 px py pz 9208 6 C 1 0.00000 0.00000 0.00000 0.00000 9209 s 9210 7 C 0 0.10682 -0.32684 9211 px py pz 9212 7 C 1 0.00000 0.00000 0.00001 0.00000 9213 s 9214 8 C 0 0.11503 0.33916 9215 px py pz 9216 8 C 1 0.00000 0.00000 0.00001 0.00000 9217 9218 9219=== DISTRIBUTION === 9220 9221 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 9222 5(C ) 0.0451 6(C ) 0.0400 7(C ) 0.1068 8(C ) 0.1150 9223 9224 9225== ANGULAR MOMENTUM POPULATIONS === 9226 9227 s p d f 9228 0.3069 0.6931 0.0000 0.0000 9229 9230 9231------------------------------------------------------------------------------ 9232 9233 9234*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25577E+01 E=-0.12755E-01 ( -0.347eV) 9235 9236NO ATOM L POPULATION 9237 s 9238 1 Si 0 0.00000 0.00000 9239 px py pz 9240 1 Si 1 0.17327 -0.01191 -0.01230 0.41590 9241 s 9242 2 Si 0 0.00000 0.00000 9243 px py pz 9244 2 Si 1 0.17327 0.01191 0.01230 0.41590 9245 s 9246 3 Si 0 0.00000 0.00001 9247 px py pz 9248 3 Si 1 0.17327 0.01191 -0.01230 -0.41590 9249 s 9250 4 Si 0 0.00000 -0.00001 9251 px py pz 9252 4 Si 1 0.17327 -0.01191 0.01230 -0.41590 9253 s 9254 5 C 0 0.06794 -0.26066 9255 px py pz 9256 5 C 1 0.00000 -0.00001 0.00001 0.00000 9257 s 9258 6 C 0 0.08578 -0.29289 9259 px py pz 9260 6 C 1 0.00000 0.00001 -0.00001 0.00001 9261 s 9262 7 C 0 0.07675 0.27703 9263 px py pz 9264 7 C 1 0.00000 0.00001 0.00001 0.00000 9265 s 9266 8 C 0 0.07646 0.27651 9267 px py pz 9268 8 C 1 0.00000 -0.00001 -0.00001 0.00001 9269 9270 9271=== DISTRIBUTION === 9272 9273 1(Si) 0.1733 2(Si) 0.1733 3(Si) 0.1733 4(Si) 0.1733 9274 5(C ) 0.0679 6(C ) 0.0858 7(C ) 0.0767 8(C ) 0.0765 9275 9276 9277== ANGULAR MOMENTUM POPULATIONS === 9278 9279 s p d f 9280 0.3069 0.6931 0.0000 0.0000 9281 9282 9283------------------------------------------------------------------------------ 9284 9285 9286*** ORBITAL= 16*** SPIN=BOTH SUM= 0.35593E+01 E=-0.21056E+00 ( -5.730eV) 9287 9288NO ATOM L POPULATION 9289 s 9290 1 Si 0 0.15189 0.38973 9291 px py pz 9292 1 Si 1 0.00000 0.00000 0.00000 0.00000 9293 s 9294 2 Si 0 0.15189 0.38973 9295 px py pz 9296 2 Si 1 0.00000 0.00000 0.00000 0.00000 9297 s 9298 3 Si 0 0.15189 0.38973 9299 px py pz 9300 3 Si 1 0.00000 0.00000 0.00000 0.00000 9301 s 9302 4 Si 0 0.15189 0.38973 9303 px py pz 9304 4 Si 1 0.00000 0.00000 0.00000 0.00000 9305 s 9306 5 C 0 0.09811 0.31323 9307 px py pz 9308 5 C 1 0.00000 0.00000 0.00000 0.00000 9309 s 9310 6 C 0 0.09811 0.31323 9311 px py pz 9312 6 C 1 0.00000 0.00000 0.00000 0.00000 9313 s 9314 7 C 0 0.09811 0.31323 9315 px py pz 9316 7 C 1 0.00000 0.00000 0.00000 0.00000 9317 s 9318 8 C 0 0.09811 0.31323 9319 px py pz 9320 8 C 1 0.00000 0.00000 0.00000 0.00000 9321 9322 9323=== DISTRIBUTION === 9324 9325 1(Si) 0.1519 2(Si) 0.1519 3(Si) 0.1519 4(Si) 0.1519 9326 5(C ) 0.0981 6(C ) 0.0981 7(C ) 0.0981 8(C ) 0.0981 9327 9328 9329== ANGULAR MOMENTUM POPULATIONS === 9330 9331 s p d f 9332 1.0000 0.0000 0.0000 0.0000 9333 9334 9335 ======================================== 9336 | POPULATION ANALYSIS ON EACH ATOM | 9337 ======================================== 9338 9339 9340NO ATOM SPIN TOTAL s p d f 9341 1 Si UP 1.51131 0.34531 1.16600 9342 1 Si DOWN 1.51131 0.34531 1.16600 9343 2 Si UP 1.51132 0.34531 1.16601 9344 2 Si DOWN 1.51132 0.34531 1.16601 9345 3 Si UP 1.51132 0.34531 1.16601 9346 3 Si DOWN 1.51132 0.34531 1.16601 9347 4 Si UP 1.51132 0.34531 1.16601 9348 4 Si DOWN 1.51132 0.34531 1.16601 9349 5 C UP 2.48868 0.32831 2.16038 9350 5 C DOWN 2.48868 0.32831 2.16038 9351 6 C UP 2.48868 0.32831 2.16038 9352 6 C DOWN 2.48868 0.32831 2.16038 9353 7 C UP 2.48868 0.32831 2.16038 9354 7 C DOWN 2.48868 0.32831 2.16038 9355 8 C UP 2.48868 0.32831 2.16038 9356 8 C DOWN 2.48868 0.32831 2.16038 9357 9358 9359 9360=== TOTAL ANGULAR MOMENTUM POPULATION === 9361 9362 SPIN s p d f 9363 UP 16.84% 83.16% 0.00% 0.00% 9364 UP 16.84% 83.16% 0.00% 0.00% 9365 TOTAL 16.84% 83.16% 0.00% 0.00% 9366 9367 output psi filename:./SiC.stress.movecs 9368 9369 ----------------- 9370 cputime in seconds 9371 prologue : 1.52086599997710 9372 main loop : 3.10589900007471 9373 epilogue : 0.225808999966830 9374 total : 4.85257400001865 9375 cputime/step: 0.776474750018679 ( 4 evalulations, 9376 1 line searches) 9377 9378 ------------------------------- 9379 Time spent doing: 9380 FFTs : 8.60229998361319D-002 2.15057499590330D-002 9381 dot products : 0.118998997379094 2.97497493447736D-002 9382 geodesic : 1.40380000229925D-002 3.50950000574812D-003 9383 exchange correlation : 1.46129998611286D-002 3.65324996528216D-003 9384 local pseudopotentials : 5.67599991336465D-003 1.41899997834116D-003 9385 non-local pseudopotentials : 0.166630999883637 4.16577499709092D-002 9386 hartree potentials : 9.00999875739217D-004 2.25249968934804D-004 9387 structure factors : 0.108743998571299 2.71859996428248D-002 9388 masking and packing : 9.07390007050708D-002 2.26847501762677D-002 9389 9390 >>> JOB COMPLETED AT Thu May 13 09:24:18 2004 <<< 9391 9392 !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! 9393 9394 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 9395 ---- ---------------- -------- -------- -------- -------- -------- -------- 9396@ 3 -38.35679552 -1.1D-08 0.00002 0.00001 0.00005 0.00017 63.9 9397 ok ok ok ok 9398 9399 9400 ---------------------- 9401 Optimization converged 9402 ---------------------- 9403 9404 9405 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 9406 ---- ---------------- -------- -------- -------- -------- -------- -------- 9407@ 3 -38.35679552 -1.1D-08 0.00002 0.00001 0.00005 0.00017 63.9 9408 ok ok ok ok 9409 9410 ============================================================================== 9411 internuclear distances 9412 ------------------------------------------------------------------------------ 9413 center one | center two | atomic units | a.u. 9414 ------------------------------------------------------------------------------ 9415 5 C | 1 Si | 3.53924 | 3.53924 9416 6 C | 1 Si | 3.53924 | 3.53924 9417 6 C | 2 Si | 3.53925 | 3.53925 9418 7 C | 1 Si | 3.53923 | 3.53923 9419 7 C | 3 Si | 3.53923 | 3.53923 9420 8 C | 1 Si | 3.53923 | 3.53923 9421 8 C | 4 Si | 3.53930 | 3.53930 9422 ------------------------------------------------------------------------------ 9423 number of included internuclear distances: 7 9424 ============================================================================== 9425 9426 9427 9428 ============================================================================== 9429 internuclear angles 9430 ------------------------------------------------------------------------------ 9431 center 1 | center 2 | center 3 | degrees 9432 ------------------------------------------------------------------------------ 9433 5 C | 1 Si | 6 C | 109.47 9434 5 C | 1 Si | 7 C | 109.47 9435 5 C | 1 Si | 8 C | 109.47 9436 6 C | 1 Si | 7 C | 109.47 9437 6 C | 1 Si | 8 C | 109.47 9438 7 C | 1 Si | 8 C | 109.47 9439 1 Si | 6 C | 2 Si | 109.47 9440 1 Si | 7 C | 3 Si | 109.47 9441 1 Si | 8 C | 4 Si | 109.47 9442 ------------------------------------------------------------------------------ 9443 number of included internuclear angles: 9 9444 ============================================================================== 9445 9446 9447 9448 9449 Task times cpu: 37.7s wall: 41.5s 9450 9451 9452 NWChem Input Module 9453 ------------------- 9454 9455 9456 Summary of allocated global arrays 9457----------------------------------- 9458 No active global arrays 9459 9460 9461 9462 GA Statistics for process 0 9463 ------------------------------ 9464 9465 create destroy get put acc scatter gather read&inc 9466calls: 8 8 376 20 0 0 0 0 9467number of processes/call 1.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00 9468bytes total: 4.14e+05 1.64e+05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 9469bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 9470Max memory consumed for GA by this process: 65536 bytes 9471 9472 9473 9474 9475 ACKNOWLEDGEMENT 9476 --------------- 9477 9478 Please use the following acknowledgement where appropriate 9479 for results obtained with NWChem: 9480 9481 High Performance Computational Chemistry Group, "NWChem, A 9482 Computational Chemistry Package for Parallel Computers, 9483 Version 4.6" (2004), Pacific Northwest National Laboratory, 9484 Richland, Washington 99352-0999, USA. 9485 9486 9487 CITATION 9488 -------- 9489 9490 Please use the following citation when publishing results 9491 obtained with NWChem: 9492 9493 T. P. Straatsma, E. Apra, T. L. Windus, M. Dupuis, E. J. Bylaska, 9494 W. de Jong, S. Hirata, D. M. A. Smith, M. T. Hackler, L. Pollack, 9495 R. J. Harrison, J. Nieplocha, V. Tipparaju, M. Krishnan, A. A. Auer, 9496 E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 9497 R. Kendall, J. A. Nichols, K. Tsemekhman, M. Valiev, 9498 K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, 9499 D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, 9500 E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, 9501 R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 9502 T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, 9503 G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, 9504 "NWChem, A Computational Chemistry Package for Parallel Computers, 9505 Version 4.6" (2004), 9506 Pacific Northwest National Laboratory, 9507 Richland, Washington 99352-0999, USA. 9508 9509 9510 9511 Total times cpu: 58.8s wall: 63.9s 9512MA_summarize_allocated_blocks: starting scan ... 9513MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 9514MA usage statistics: 9515 9516 allocation statistics: 9517 heap stack 9518 ---- ----- 9519 current number of blocks 0 0 9520 maximum number of blocks 123 11 9521 current total bytes 0 0 9522 maximum total bytes 7397372 691036 9523 maximum total K-bytes 7398 692 9524 maximum total M-bytes 8 1 9525