1 argument 1 = ../pspw_md.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7title SiC2-MD 8 9start SiC2-MD 10 11memory global 12 mb stack 12 mb heap 15 mb 12 13geometry units au noautosym 14Si 0.000000000 2.00000000 0.00000000 mass 28.0 15C 1.2400000000 0.00000000 0.00000000 16C -1.2400000000 0.00000000 0.00000000 17end 18 19 20 21PSPW 22 #******* Generate a Pseudopotential for Carbon ********************** 23 PSP_GENERATOR 24 pseudopotential_filename: C.psp # C.psp is the name of the datafile 25 # generated 26 27 element: C # label used for the carbon atom 28 charge: 6.0 # nuclear charge of carbon atom 29 mass_number: 12.0 # mass (a.u.) of carbon atom 30 solver_type: pauli # Pauli or Schrodinger op 31 pseudopotential_type: hamann # Hamann and Troullier-Martins options 32 # available 33 34 atomic_filling: 1 2 # Ncore and Nvalence states 35 1 s 2.0 # core state 1s^2 36 2 s 2.0 # valence state 2s^2 37 2 p 2.0 # valence state 2p^2 38 cutoff: 3 # number of cutoff values 39 s 0.80 # cutoff value for Vs 40 p 0.85 # cutoff value for Vp 41 d 0.85 # cutoff value for Vd 42 END 43 44 #******* Generate a Pseudopotential for Silicon ********************** 45 PSP_GENERATOR 46 pseudopotential_filename: Si.psp # Si.psp is the name of the datafile 47 # generated 48 49 element: Si # label used for the carbon atom 50 charge: 14.0 # nuclear charge of carbon atom 51 mass_number: 28.0 # mass (a.u.) of carbon atom 52 solver_type: pauli # Pauli or Schrodinger op 53 pseudopotential_type: hamann # Hamann and Troullier-Martins options 54 55 atomic_filling: 3 2 # Ncore and Nvalence states 56 1 s 2.0 # core state 1s^2 57 2 s 2.0 # coren state 2s^2 58 2 p 6.0 # coren state 2p^2 59 3 s 2.0 # valence state 3s^2 60 3 p 2.0 # valence state 3p^2 61 END 62 63 ANALYSIS 64 psp_filename: C.psp 65 psp_filename: Si.psp 66 END 67 68 #**** define a simulation cell ***** 69 SIMULATION_CELL 70 cell_name: small 71 boundry_conditions: periodic 72 lattice_vectors: 73 20.0 0.0 0.0 74 0.0 20.0 0.0 75 0.0 0.0 20.0 76 ngrid: 24 24 24 77 END 78END 79 80PSPW 81 #******* Generate a Formmatted pseudopotential for carbon ***** 82 PSP_FORMATTER 83 cell_name: small 84 psp_filename: C.psp 85 formatted_filename: C.vpp 86 locp: 0 87 END 88END 89task pspw psp_formatter 90 91PSPW 92 #******* Generate a Formmatted pseudopotential for silicon***** 93 PSP_FORMATTER 94 cell_name: small 95 psp_filename: Si.psp 96 formatted_filename: Si.vpp 97 END 98END 99task pspw psp_formatter 100 101PSPW 102 #******* Generate a initial wavefunction based on planewaves **** 103 WAVEFUNCTION_INITIALIZER 104 restricted 105 wavefunction_filename: sic2.00.elc 106 cell_name: small 107 up_filling: 6 108 0 0 0 0 109 0 1 0 -1 110 1 -1 0 -1 111 1 1 1 -1 112 1 -1 -1 +1 113 0 2 0 -1 114 END 115END 116task pspw wavefunction_initializer 117 118PSPW 119 #***** optimize the wavefunctions ******** 120 STEEPEST_DESCENT 121 cell_name: small 122 formatted_filename: C.vpp 123 formatted_filename: Si.vpp 124 input_wavefunction_filename: sic2.00.elc 125 output_wavefunction_filename: sic2.00.elc 126 fake_mass: 400000.0d0 127 time_step: 51.8d0 128 loop: 10 10 129 tolerances: 1.0d-9 1.0d-9 1.0d-4 130 energy_cutoff: 21.0d0 131 wavefunction_cutoff: 21.0d0 132 Mulliken 133 END 134 cpmd_properties 135END 136task pspw steepest_descent 137 138#***** Setup conjugate gradient code **** 139PSPW 140 CONJUGATE_GRADIENT 141 cell_name: small 142 formatted_filename: C.vpp 143 formatted_filename: Si.vpp 144 input_wavefunction_filename: sic2.00.elc 145 output_wavefunction_filename: sic2.00.elc 146 loop: 25 100 147 Mulliken 148 tolerances: 1.0d-12 1.0d-9 1.0d-4 149 END 150END 151task pspw energy 152task pspw steepest_descent 153 154 155#******* Generate a initial wavefunction based on planewaves **** 156PSPW 157 V_WAVEFUNCTION_INITIALIZER 158 restricted 159 up_filling: 6 160 v_wavefunction_filename: sic2.00.velc 161 cell_name: small 162 END 163END 164TASK PSPW v_wavefunction_initializer 165 166 167 168PSPW 169 #***** optimize the wavefunctions and ion positions ******** 170 Car-Parrinello 171 cell_name: small 172 formatted_filename: C.vpp 173 formatted_filename: Si.vpp 174 input_wavefunction_filename: sic2.00.elc 175 output_wavefunction_filename: sic2.01.elc 176 input_v_wavefunction_filename: sic2.00.velc 177 output_v_wavefunction_filename: sic2.01.velc 178 fake_mass: 500.0d0 179 time_step: 5.0d0 180 loop: 10 10 181 scaling: 1.0d0 1.0d0 182 energy_cutoff: 21.0d0 183 wavefunction_cutoff: 21.0d0 184 xyz_filename: sic2.energy.xyz 185 Mulliken 186 omotion_filename: sic2.energy.omov 187 END 188END 189task pspw Car-Parrinello 190 191 192geometry units au noautosym 193Si 0.000000000 2.00000000 0.00000000 mass 28.0 194C 1.2400000000 0.00000000 0.00000000 195C -1.2400000000 0.00000000 0.00000000 196end 197 198PSPW 199 #***** optimize the wavefunctions and ion positions ******** 200 Car-Parrinello 201 cell_name: small 202 formatted_filename: C.vpp 203 formatted_filename: Si.vpp 204 input_wavefunction_filename: sic2.00.elc 205 output_wavefunction_filename: sic2.01.elc 206 input_v_wavefunction_filename: sic2.00.velc 207 output_v_wavefunction_filename: sic2.01.velc 208 fake_mass: 500.0d0 209 time_step: 5.0d0 210 loop: 10 10 211 scaling: 1.0d0 1.0d0 212 energy_cutoff: 21.0d0 213 wavefunction_cutoff: 21.0d0 214 xyz_filename: sic2.hoover.xyz 215 Mulliken 216 Nose-Hoover: 217 omotion_filename: sic2.hoover.omov 218 END 219END 220task pspw Car-Parrinello 221 222 223########################################### 224######## testing constraints ############## 225########################################### 226 227### fixed atom contraints ### 228set geometry:actlist 1 3 229task pspw Car-Parrinello 230 231set geometry:actlist 1:3 #release fixed atom constraint 232 233 234### shake contraints ### 235set nwpw:shake_constraint "1 2 L 2.60000" 236task pspw Car-Parrinello 237 238set nwpw:shake_constraint "1 2 L 3.00000" 239task pspw Car-Parrinello 240 241================================================================================ 242 243 244 245 246 247 248 Northwest Computational Chemistry Package (NWChem) 6.1.1 249 -------------------------------------------------------- 250 251 252 Environmental Molecular Sciences Laboratory 253 Pacific Northwest National Laboratory 254 Richland, WA 99352 255 256 Copyright (c) 1994-2012 257 Pacific Northwest National Laboratory 258 Battelle Memorial Institute 259 260 NWChem is an open-source computational chemistry package 261 distributed under the terms of the 262 Educational Community License (ECL) 2.0 263 A copy of the license is included with this distribution 264 in the LICENSE.TXT file 265 266 ACKNOWLEDGMENT 267 -------------- 268 269 This software and its documentation were developed at the 270 EMSL at Pacific Northwest National Laboratory, a multiprogram 271 national laboratory, operated for the U.S. Department of Energy 272 by Battelle under Contract Number DE-AC05-76RL01830. Support 273 for this work was provided by the Department of Energy Office 274 of Biological and Environmental Research, Office of Basic 275 Energy Sciences, and the Office of Advanced Scientific Computing. 276 277 278 Job information 279 --------------- 280 281 hostname = WE24397 282 program = nwchem 283 date = Wed May 1 13:47:16 2013 284 285 compiled = Wed_May_01_11:59:03_2013 286 source = /Users/bylaska/nwchem-releases/nwchem 287 nwchem branch = Development 288 nwchem revision = 24137 289 ga revision = 10354 290 input = ../pspw_md.nw 291 prefix = SiC2-MD. 292 data base = ./SiC2-MD.db 293 status = startup 294 nproc = 1 295 time left = -1s 296 297 298 299 Memory information 300 ------------------ 301 302 heap = 1966081 doubles = 15.0 Mbytes 303 stack = 1572865 doubles = 12.0 Mbytes 304 global = 1572864 doubles = 12.0 Mbytes (distinct from heap & stack) 305 total = 5111810 doubles = 39.0 Mbytes 306 verify = yes 307 hardfail = no 308 309 310 Directory information 311 --------------------- 312 313 0 permanent = . 314 0 scratch = . 315 316 317 318 319 NWChem Input Module 320 ------------------- 321 322 323 SiC2-MD 324 ------- 325 326 ------ 327 auto-z 328 ------ 329 330 331 Geometry "geometry" -> "" 332 ------------------------- 333 334 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 335 336 No. Tag Charge X Y Z 337 ---- ---------------- ---------- -------------- -------------- -------------- 338 1 Si 14.0000 0.00000000 0.92307692 0.00000000 339 2 C 6.0000 1.24000000 -1.07692308 0.00000000 340 3 C 6.0000 -1.24000000 -1.07692308 0.00000000 341 342 Atomic Mass 343 ----------- 344 345 Si 28.000000 346 C 12.000000 347 348 349 Effective nuclear repulsion energy (a.u.) 85.9079551361 350 351 Nuclear Dipole moment (a.u.) 352 ---------------------------- 353 X Y Z 354 ---------------- ---------------- ---------------- 355 0.0000000000 -0.0000000000 0.0000000000 356 357 358 359 Z-matrix (autoz) 360 -------- 361 362 Units are Angstrom for bonds and degrees for angles 363 364 Type Name I J K L M Value 365 ----------- -------- ----- ----- ----- ----- ----- ---------- 366 1 Stretch 1 2 1.24527 367 2 Stretch 1 3 1.24527 368 3 Stretch 2 3 1.31236 369 4 Bend 1 2 3 58.20109 370 5 Bend 1 3 2 58.20109 371 6 Bend 2 1 3 63.59783 372 373 374 XYZ format geometry 375 ------------------- 376 3 377 geometry 378 Si 0.00000000 0.48847131 0.00000000 379 C 0.65617979 -0.56988319 0.00000000 380 C -0.65617979 -0.56988319 0.00000000 381 382All electron atom solver 383 384Atom name: C 385Zcharge : 6.000000e+00 386Amass : 1.200000e+01 387Ncore : 1 388Nvalence : 2 389 : restricted calculation 390 391------ Solver information ------ 392solver type : Pauli 393hartree type : On 394exchange type : Dirac 395 alpha : 0.666667 396correlation type : Vosko parameterization 397Solver iterations: 22 398 399------- Grid information ------- 400Zcharge : 6.000000e+00 401amesh : 1.005000e+00 402R_max : 4.467913e+01 403Ngrid : 2785 404------------------------------------------------------------ 405n l population Eigenvalue Outer Peak 4061 s 2.00 -9.952135e+00 1.743589e-01 4072 s 2.00 -5.012954e-01 1.213506e+00 4082 p 2.00 -1.990710e-01 1.189537e+00 409------------------------------------------------------------ 410electronic charge = -6.000000e+00 411electronic core charge = -2.000000e+00 412total atom charge = -9.379164e-13 413 414Total E = -3.744197e+01 415 416E_Hartree = 1.763555e+01 417<Vh> = 3.527111e+01 418 419E_exchange = -4.358252e+00 420<Vx> = -5.811003e+00 421 422E_correlation = -3.729106e-01 423<Vc> = -4.187471e-01 424 425 426Hamann pseudopotential check 427 428l rcore rmatch E in E psp norm test slope test 4290 0.800000 1.978409 -0.501295 -0.501295 1.000000 1.000007 4301 0.850000 2.175060 -0.199071 -0.199071 1.000000 1.000008 4312 0.850000 2.121490 -0.199071 -0.199071 1.000000 1.000000 432 433 434Hamann pseudopotential extra states 435 436l n E psp 437 438 439PSP solver information 440 441Atom name: C 442Zcharge : 4.000000e+00 443Nvalence : 3 444 : restricted calculation 445 446------ Solver information ------ 447solver type : Hamann 448hartree type : On 449exchange type : Dirac 450 alpha : 0.666667 451correlation type : Vosko parameterization 452---------------------------------------------------------------------------- 453n l population Ecut Rcut Outer Peak 4541 s 2.00 -5.012954e-01 8.000000e-01 1.225672e+00 4552 p 2.00 -1.990710e-01 8.500000e-01 1.050089e+00 4563 d 0.00 -1.990710e-01 8.500000e-01 4.467913e+01 457---------------------------------------------------------------------------- 458Pseudopotential ion charge = 4.000000 459Pseudopotential electronic charge= -4.000000 460Pseudopotential atom charge = -0.000000 461 462Total E = -5.339938e+00 463 464E_Hartree = 4.359439e+00 465<Vh> = 8.718878e+00 466 467E_exchange = -1.176866e+00 468<Vx> = -1.569155e+00 469 470E_correlation = -1.935145e-01 471<Vc> = -2.214593e-01 472 473Outputing pseudowavefunctions: ./C.psw.plt 474Outputing pseudopotentials: ./C.psp.plt 475 Creating datafile for Kleinman-Bylander input: ./C.psp 476 + Appending pseudopotentials: s thru d 477 + Appending pseudowavefunctions and aewavefunctions: s thru d 478Outputing all-electron wavefunctions: ./C.1s ./C.2s ./C.2p ./C.3d 479Outputing atom density: ./C.dns.plt 480Outputing core density: ./C.cdns.plt 481Outputing core density gradient: ./C.cddns.plt 482Outputing semicore density: ./C.sdns.plt 483Outputing semicore density gradient: ./C.sddns.plt 484Outputing all-electron potential(non-screened): ./C.pot.plt 485All electron atom solver 486 487Atom name: Si 488Zcharge : 1.400000e+01 489Amass : 2.800000e+01 490Ncore : 3 491Nvalence : 2 492 : restricted calculation 493 494------ Solver information ------ 495solver type : Pauli 496hartree type : On 497exchange type : Dirac 498 alpha : 0.666667 499correlation type : Vosko parameterization 500Solver iterations: 24 501 502------- Grid information ------- 503Zcharge : 1.400000e+01 504amesh : 1.005000e+00 505R_max : 4.470524e+01 506Ngrid : 2955 507------------------------------------------------------------ 508n l population Eigenvalue Outer Peak 5091 s 2.00 -6.535740e+01 7.252218e-02 5102 s 2.00 -5.098976e+00 4.545499e-01 5112 p 6.00 -3.513807e+00 3.855685e-01 5123 s 2.00 -3.998215e-01 1.765023e+00 5133 p 2.00 -1.529635e-01 2.144010e+00 514------------------------------------------------------------ 515electronic charge = -1.400000e+01 516electronic core charge = -1.000000e+01 517total atom charge = 1.243450e-13 518 519Total E = -2.888262e+02 520 521E_Hartree = 1.320216e+02 522<Vh> = 2.640433e+02 523 524E_exchange = -1.854621e+01 525<Vx> = -2.472829e+01 526 527E_correlation = -1.054685e+00 528<Vc> = -1.169188e+00 529 530 531Hamann pseudopotential check 532 533l rcore rmatch E in E psp norm test slope test 5340 1.059014 2.710389 -0.399821 -0.399821 1.000000 1.000005 5351 1.286406 3.460738 -0.152964 -0.152964 1.000000 1.000004 5362 1.286406 3.211277 -0.152964 -0.152964 1.000000 1.000000 537 538 539Hamann pseudopotential extra states 540 541l n E psp 542 543 544PSP solver information 545 546Atom name: Si 547Zcharge : 4.000000e+00 548Nvalence : 3 549 : restricted calculation 550 551------ Solver information ------ 552solver type : Hamann 553hartree type : On 554exchange type : Dirac 555 alpha : 0.666667 556correlation type : Vosko parameterization 557---------------------------------------------------------------------------- 558n l population Ecut Rcut Outer Peak 5591 s 2.00 -3.998215e-01 1.059014e+00 1.773848e+00 5602 p 2.00 -1.529635e-01 1.286406e+00 2.144010e+00 5613 d 0.00 -1.529635e-01 1.286406e+00 4.470524e+01 562---------------------------------------------------------------------------- 563Pseudopotential ion charge = 4.000000 564Pseudopotential electronic charge= -4.000000 565Pseudopotential atom charge = 0.000000 566 567Total E = -3.749888e+00 568 569E_Hartree = 2.936877e+00 570<Vh> = 5.873754e+00 571 572E_exchange = -8.005235e-01 573<Vx> = -1.067365e+00 574 575E_correlation = -1.635775e-01 576<Vc> = -1.892953e-01 577 578Outputing pseudowavefunctions: ./Si.psw.plt 579Outputing pseudopotentials: ./Si.psp.plt 580 Creating datafile for Kleinman-Bylander input: ./Si.psp 581 + Appending pseudopotentials: s thru d 582 + Appending pseudowavefunctions and aewavefunctions: s thru d 583Outputing all-electron wavefunctions: ./Si.1s ./Si.2s ./Si.2p ./Si.3s ./Si.3p ./Si.3d 584Outputing atom density: ./Si.dns.plt 585Outputing core density: ./Si.cdns.plt 586Outputing core density gradient: ./Si.cddns.plt 587Outputing semicore density: ./Si.sdns.plt 588Outputing semicore density gradient: ./Si.sddns.plt 589Outputing all-electron potential(non-screened): ./Si.pot.plt 590 ============================================================================== 591 internuclear distances 592 ------------------------------------------------------------------------------ 593 center one | center two | atomic units | a.u. 594 ------------------------------------------------------------------------------ 595 2 C | 1 Si | 2.35321 | 2.35321 596 3 C | 1 Si | 2.35321 | 2.35321 597 3 C | 2 C | 2.48000 | 2.48000 598 ------------------------------------------------------------------------------ 599 number of included internuclear distances: 3 600 ============================================================================== 601 602 603 604 ============================================================================== 605 internuclear angles 606 ------------------------------------------------------------------------------ 607 center 1 | center 2 | center 3 | degrees 608 ------------------------------------------------------------------------------ 609 2 C | 1 Si | 3 C | 63.60 610 2 C | 1 Si | 3 C | 63.60 611 3 C | 1 Si | 2 C | 63.60 612 ------------------------------------------------------------------------------ 613 number of included internuclear angles: 3 614 ============================================================================== 615 616 617 618 >>>> PSPW Serial Module - 1d pseudopotential solver <<<< 619 >>> JOB COMPLETED AT Wed May 1 13:47:16 2013 <<< 620 >>>> PSPW Serial Module - 1d pseudopotential solver <<<< 621 >>> JOB COMPLETED AT Wed May 1 13:47:16 2013 <<< 622 623== C.psp expansion coefficients == 624 625ATOM S P D F 626C : 0.68653E+00 0.19338E+01 627 628 629 630== Si.psp expansion coefficients == 631 632ATOM S P D F 633Si : 0.21344E+00 0.34796E+00 634 635 636 >>>> PSPW parallel Module - psp_formatter <<<< 637 638 Formatting rtdb psp inputblock: kbppa 639 1 of 1 640 641 ******************************************** 642 * * 643 * KBPPV3 - Pseudopotential Formatter * 644 * * 645 * version last updated 4/15/99 * 646 * * 647 * This code was written by Eric J. Bylaska * 648 * and was based upon algorithms and code * 649 * developed by the group of * 650 * Prof. John H. Weare * 651 ******************************************** 652 >>> JOB STARTED AT Wed May 1 13:47:17 2013 <<< 653 654 Pseudpotential Data 655 ------------------- 656 atom :C 657 charge : 4.0000000000000000 658 mass no. : 12.000000000000000 659 highest angular component : 2 660 highest angular component used : 2 661 local potential used : 0 662 cutoffs: 0.800 0.850 0.850 663 664 Simulation Cell 665 --------------- 666 boundry: periodic 667 ngrid : 24 24 24 668 unita : 20.000 0.000 0.000 669 0.000 20.000 0.000 670 0.000 0.000 20.000 671 672 >>> JOB COMPLETED AT Wed May 1 13:47:17 2013 <<< 673 674 Task times cpu: 0.6s wall: 0.6s 675 676 677 NWChem Input Module 678 ------------------- 679 680 681 >>>> PSPW parallel Module - psp_formatter <<<< 682 683 Formatting rtdb psp inputblock: kbppa 684 1 of 2 685 686 ******************************************** 687 * * 688 * KBPPV3 - Pseudopotential Formatter * 689 * * 690 * version last updated 4/15/99 * 691 * * 692 * This code was written by Eric J. Bylaska * 693 * and was based upon algorithms and code * 694 * developed by the group of * 695 * Prof. John H. Weare * 696 ******************************************** 697 >>> JOB STARTED AT Wed May 1 13:47:18 2013 <<< 698 699 Pseudpotential Data 700 ------------------- 701 atom :C 702 charge : 4.0000000000000000 703 mass no. : 12.000000000000000 704 highest angular component : 2 705 highest angular component used : 2 706 local potential used : 0 707 cutoffs: 0.800 0.850 0.850 708 709 Simulation Cell 710 --------------- 711 boundry: periodic 712 ngrid : 24 24 24 713 unita : 20.000 0.000 0.000 714 0.000 20.000 0.000 715 0.000 0.000 20.000 716 717 >>> JOB COMPLETED AT Wed May 1 13:47:18 2013 <<< 718 719 Formatting rtdb psp inputblock: kbppb 720 2 of 2 721 722 ******************************************** 723 * * 724 * KBPPV3 - Pseudopotential Formatter * 725 * * 726 * version last updated 4/15/99 * 727 * * 728 * This code was written by Eric J. Bylaska * 729 * and was based upon algorithms and code * 730 * developed by the group of * 731 * Prof. John H. Weare * 732 ******************************************** 733 >>> JOB STARTED AT Wed May 1 13:47:18 2013 <<< 734 735 Pseudpotential Data 736 ------------------- 737 atom :Si 738 charge : 4.0000000000000000 739 mass no. : 28.000000000000000 740 highest angular component : 2 741 highest angular component used : 2 742 local potential used : 2 743 cutoffs: 1.059 1.286 1.286 744 745 Simulation Cell 746 --------------- 747 boundry: periodic 748 ngrid : 24 24 24 749 unita : 20.000 0.000 0.000 750 0.000 20.000 0.000 751 0.000 0.000 20.000 752 753 >>> JOB COMPLETED AT Wed May 1 13:47:18 2013 <<< 754 755 Task times cpu: 1.0s wall: 1.0s 756 757 758 NWChem Input Module 759 ------------------- 760 761 762 >>>> PSPW Serial Module - wavefunction_initializer <<<< 763 writing <spin= 1,psi= 1> - ( 0 0 0 : 0) 764 writing <spin= 1,psi= 2> - ( 0 1 0 : -1) 765 writing <spin= 1,psi= 3> - ( 1 23 0 : -1) 766 writing <spin= 1,psi= 4> - ( 1 1 1 : -1) 767 writing <spin= 1,psi= 5> - ( 1 23 23 : 1) 768 writing <spin= 1,psi= 6> - ( 0 2 0 : -1) 769 JOB HAS BEEN COMPLETED. CODE= 0 770 >>> JOB COMPLETED AT Wed May 1 13:47:18 2013 <<< 771 772 Task times cpu: 0.0s wall: 0.0s 773 774 775 NWChem Input Module 776 ------------------- 777 778 779 >>>> PSPW Parallel Module - steepest_descent <<<< 780 **************************************************** 781 * * 782 * Car-Parrinello microcluster calculation * 783 * * 784 * [ steepest descent minimization ] * 785 * * 786 * [ NorthWest Chemistry implementation ] * 787 * * 788 * version #5.00 06/01/99 * 789 * * 790 * This code was developed by Eric J. Bylaska, * 791 * and was based upon algorithms and code * 792 * developed by the group of Prof. John H. Weare * 793 * * 794 **************************************************** 795 >>> JOB STARTED AT Wed May 1 13:47:18 2013 <<< 796 ================ PSPW input data =================== 797 798 input psi filename:./sic2.00.elc 799 800 initializing pspw_APC data structure 801 ------------------------------------ 802 nga, ngs: 3 9 803 Gc : 2.5000000000000000 804 APC gamma: 1 0.59999999999999998 805 APC gamma: 2 0.90000000000000002 806 APC gamma: 3 1.3500000000000001 807 808 number of processors used: 1 809 processor grid : 1 x 1 810 parallel mapping : 2d hilbert 811 parallel mapping : balanced 812 parallel io : off 813 814 options: 815 ionic motion = no 816 boundary conditions = periodic (version3) 817 electron spin = restricted 818 exchange-correlation = LDA (Vosko et al) parameterization 819 820 elements involved in the cluster: 821 1: Si valence charge: 4.0000 lmax= 2 822 comment : Hamann pseudopotential 823 pseudpotential type : 0 824 highest angular component : 2 825 local potential used : 2 826 number of non-local projections: 4 827 cutoff = 1.059 1.286 1.286 828 829 2: C valence charge: 4.0000 lmax= 2 830 comment : Hamann pseudopotential 831 pseudpotential type : 0 832 highest angular component : 2 833 local potential used : 0 834 number of non-local projections: 8 835 cutoff = 0.800 0.850 0.850 836 837 838 total charge= 0.000 839 840 atomic composition: 841 Si: 1 C : 2 842 843 initial position of ions: 844 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 845 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 846 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 847 G.C. ( 0.00000 -0.41026 0.00000 ) 848 C.O.M. ( 0.00000 0.00000 0.00000 ) 849 number of constraints = 0 ( DOF = 3 ) 850 851 number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 852 number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 853 854 supercell: 855 lattice: a1=< 20.000 0.000 0.000 > 856 a2=< 0.000 20.000 0.000 > 857 a3=< 0.000 0.000 20.000 > 858 reciprocal: b1=< 0.314 0.000 0.000 > 859 b2=< 0.000 0.314 0.000 > 860 b3=< 0.000 0.000 0.314 > 861 volume : 8000.0 862 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 863 wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 864 ewald summation: cut radius= 6.37 and 1 865 madelung= 1.76011888 866 867 technical parameters: 868 translation constrained 869 time step= 51.80 ficticious mass= 400000.0 870 tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion) 871 maximum iterations = 100 ( 10 inner 10 outer ) 872 873 874 875 ================ iteration ========================= 876 >>> ITERATION STARTED AT Wed May 1 13:47:18 2013 <<< 877 iter. Energy DeltaE DeltaRho 878 ------------------------------------------------------ 879 10 -0.3625376276E+01 -0.69988E-02 0.93852E-01 0.00000E+00 880 20 -0.1089596999E+02 -0.14036E-01 0.19656E-01 0.00000E+00 881 30 -0.1242327011E+02 -0.29485E-02 0.46417E-02 0.00000E+00 882 40 -0.1286486033E+02 -0.85249E-03 0.20865E-02 0.00000E+00 883 50 -0.1308207257E+02 -0.41933E-03 0.17357E-02 0.00000E+00 884 60 -0.1323363172E+02 -0.29259E-03 0.17732E-02 0.00000E+00 885 70 -0.1335300951E+02 -0.23046E-03 0.15810E-02 0.00000E+00 886 80 -0.1344645806E+02 -0.18040E-03 0.12537E-02 0.00000E+00 887 90 -0.1351717722E+02 -0.13652E-03 0.92810E-03 0.00000E+00 888 100 -0.1356964194E+02 -0.10128E-03 0.66819E-03 0.00000E+00 889 *** arived at the Maximum iiteration. terminated. 890 >>> ITERATION ENDED AT Wed May 1 13:47:19 2013 <<< 891 892 893 894 ============= summary of results ================= 895 final position of ions: 896 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 897 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 898 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 899 G.C. ( 0.00000 -0.41026 0.00000 ) 900 C.O.M. ( 0.00000 0.00000 0.00000 ) 901 number of constraints = 0 ( DOF = 3 ) 902 903 number of electrons: spin up= 6.00000 down= 6.00000 (real space) 904 905 906 total energy : -0.1356964194E+02 ( -0.45232E+01/ion) 907 total orbital energy: -0.6046953232E+01 ( -0.10078E+01/electron) 908 hartree energy : 0.1880701527E+02 ( 0.31345E+01/electron) 909 exc-corr energy : -0.4472175356E+01 ( -0.74536E+00/electron) 910 ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion) 911 912 K.S. kinetic energy : 0.8930445135E+01 ( 0.14884E+01/electron) 913 K.S. V_l energy : -0.4635992330E+02 ( -0.77267E+01/electron) 914 K.S. V_nl energy : -0.3835274619E+00 ( -0.63921E-01/electron) 915 K.S. V_Hart energy : 0.3761403054E+02 ( 0.62690E+01/electron) 916 K.S. V_xc energy : -0.5847978151E+01 ( -0.97466E+00/electron) 917 Virial Coefficient : -0.1677116666E+01 918 919 orbital energies: 920 -0.1508749E+00 ( -4.106eV) 921 -0.3406742E+00 ( -9.270eV) 922 -0.4797043E+00 ( -13.054eV) 923 -0.4935420E+00 ( -13.430eV) 924 -0.5777698E+00 ( -15.722eV) 925 -0.9809115E+00 ( -26.692eV) 926 927 Total PSPW energy : -0.1356964194E+02 928 929 930=== Spin Contamination === 931 932 <Sexact^2> = 0.0000000000000000 933 <S^2> = 0.0000000000000000 934 935 936 937== Center of Charge == 938 939spin up ( -0.0442, -0.3871, 0.0217 ) 940spin down ( -0.0442, -0.3871, 0.0217 ) 941 total ( -0.0442, -0.3871, 0.0217 ) 942ionic ( 0.0000, -0.4103, 0.0000 ) 943crystal ( 0.0000, 0.0788, 0.0000 ) 944 945 946== Crystal Dipole == 947 948mu = ( 0.5308, 5.5913, -0.2609 ) au 949|mu| = 5.6225 au, 14.2902 Debye 950 951 952== Molecular Dipole wrt Center of Mass == 953 954mu = ( 0.5308, -0.2774, -0.2609 ) au 955|mu| = 0.6533 au, 1.6604 Debye 956 library name resolved from: compiled reference 957 NWCHEM_NWPW_LIBRARY set to: </Users/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> 958 959 Generated formatted atomic orbitals, filename: ./Si.aorb 960 library name resolved from: compiled reference 961 NWCHEM_NWPW_LIBRARY set to: </Users/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> 962 963 Generated formatted atomic orbitals, filename: ./C.aorb 964 965 966 967 ************************************************************* 968 ** ** 969 ** PSPW Mulliken analysis ** 970 ** ** 971 ** Population analysis algorithm devloped by Ryoichi Kawai ** 972 ** ** 973 ** Wed May 1 13:47 ** 974 ** ** 975 ************************************************************* 976 977 978== XYZ OUTPUT == 979 980 981 3 982 983Si 0.000000 0.488471 0.000000 984C 0.656179 -0.569883 0.000000 985C -0.656179 -0.569883 0.000000 986 987 988== Atomic Orbital Expansion == 989 990 Si nodamping 991 C nodamping 992 993 994 ===================================================== 995 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 996 ===================================================== 997 998 999== Using pseudoatomic orbital expansion == 1000 1001 1002------------------------------------------------------------------------------ 1003 1004 1005*** ORBITAL= 1*** SPIN=BOTH SUM= 0.51730E+00 E=-0.15087E+00 ( -4.106eV) 1006 1007NO ATOM L POPULATION 1008 s 1009 1 Si 0 0.05356 -0.23143 1010 px pz py 1011 1 Si 1 0.42054 -0.20980 0.11327 0.60307 1012 s 1013 2 C 0 0.01322 -0.11499 1014 px pz py 1015 2 C 1 0.25049 0.03635 -0.24885 -0.43272 1016 s 1017 3 C 0 0.02792 0.16710 1018 px pz py 1019 3 C 1 0.23427 0.35730 0.18042 0.27212 1020 1021 1022=== DISTRIBUTION === 1023 1024 1(Si ) 0.4741 2(C ) 0.2637 3(C ) 0.2622 1025 1026 1027== ANGULAR MOMENTUM POPULATIONS === 1028 1029 s p d f 1030 0.0947 0.9053 0.0000 0.0000 1031 1032 1033------------------------------------------------------------------------------ 1034 1035 1036*** ORBITAL= 2*** SPIN=BOTH SUM= 0.89583E+00 E=-0.34067E+00 ( -9.270eV) 1037 1038NO ATOM L POPULATION 1039 s 1040 1 Si 0 0.04209 -0.20516 1041 px pz py 1042 1 Si 1 0.03218 -0.01627 0.00115 -0.17864 1043 s 1044 2 C 0 0.16712 -0.40880 1045 px pz py 1046 2 C 1 0.34035 0.40452 -0.06170 -0.41582 1047 s 1048 3 C 0 0.14213 -0.37700 1049 px pz py 1050 3 C 1 0.27613 -0.36974 0.01064 -0.37324 1051 1052 1053=== DISTRIBUTION === 1054 1055 1(Si ) 0.0743 2(C ) 0.5075 3(C ) 0.4183 1056 1057 1058== ANGULAR MOMENTUM POPULATIONS === 1059 1060 s p d f 1061 0.3513 0.6487 0.0000 0.0000 1062 1063 1064------------------------------------------------------------------------------ 1065 1066 1067*** ORBITAL= 3*** SPIN=BOTH SUM= 0.16672E+01 E=-0.47970E+00 ( -13.054eV) 1068 1069NO ATOM L POPULATION 1070 s 1071 1 Si 0 0.06768 0.26016 1072 px pz py 1073 1 Si 1 0.23198 0.00891 -0.45025 -0.17081 1074 s 1075 2 C 0 0.00001 0.00358 1076 px pz py 1077 2 C 1 0.33130 -0.12385 -0.48427 -0.28538 1078 s 1079 3 C 0 0.00000 0.00057 1080 px pz py 1081 3 C 1 0.36903 0.12005 -0.50667 -0.31290 1082 1083 1084=== DISTRIBUTION === 1085 1086 1(Si ) 0.2997 2(C ) 0.3313 3(C ) 0.3690 1087 1088 1089== ANGULAR MOMENTUM POPULATIONS === 1090 1091 s p d f 1092 0.0677 0.9323 0.0000 0.0000 1093 1094 1095------------------------------------------------------------------------------ 1096 1097 1098*** ORBITAL= 4*** SPIN=BOTH SUM= 0.16255E+01 E=-0.49354E+00 ( -13.430eV) 1099 1100NO ATOM L POPULATION 1101 s 1102 1 Si 0 0.14372 0.37910 1103 px pz py 1104 1 Si 1 0.16933 0.00654 0.32094 -0.25746 1105 s 1106 2 C 0 0.00004 -0.00643 1107 px pz py 1108 2 C 1 0.32935 -0.15979 0.34874 -0.42684 1109 s 1110 3 C 0 0.00015 -0.01207 1111 px pz py 1112 3 C 1 0.35742 0.15145 0.35302 -0.45810 1113 1114 1115=== DISTRIBUTION === 1116 1117 1(Si ) 0.3130 2(C ) 0.3294 3(C ) 0.3576 1118 1119 1120== ANGULAR MOMENTUM POPULATIONS === 1121 1122 s p d f 1123 0.1439 0.8561 0.0000 0.0000 1124 1125 1126------------------------------------------------------------------------------ 1127 1128 1129*** ORBITAL= 5*** SPIN=BOTH SUM= 0.15477E+01 E=-0.57777E+00 ( -15.722eV) 1130 1131NO ATOM L POPULATION 1132 s 1133 1 Si 0 0.00034 -0.01841 1134 px pz py 1135 1 Si 1 0.38673 0.62186 0.00155 0.00392 1136 s 1137 2 C 0 0.14679 -0.38313 1138 px pz py 1139 2 C 1 0.15766 0.35584 0.00371 0.17613 1140 s 1141 3 C 0 0.13800 0.37148 1142 px pz py 1143 3 C 1 0.17049 0.38149 0.00237 -0.15796 1144 1145 1146=== DISTRIBUTION === 1147 1148 1(Si ) 0.3871 2(C ) 0.3044 3(C ) 0.3085 1149 1150 1151== ANGULAR MOMENTUM POPULATIONS === 1152 1153 s p d f 1154 0.2851 0.7149 0.0000 0.0000 1155 1156 1157------------------------------------------------------------------------------ 1158 1159 1160*** ORBITAL= 6*** SPIN=BOTH SUM= 0.25461E+01 E=-0.98091E+00 ( -26.692eV) 1161 1162NO ATOM L POPULATION 1163 s 1164 1 Si 0 0.18083 -0.42524 1165 px pz py 1166 1 Si 1 0.12635 -0.00590 -0.00094 -0.35541 1167 s 1168 2 C 0 0.22671 -0.47614 1169 px pz py 1170 2 C 1 0.11685 -0.32394 0.00207 0.10911 1171 s 1172 3 C 0 0.23685 -0.48667 1173 px pz py 1174 3 C 1 0.11241 0.31641 0.00097 0.11089 1175 1176 1177=== DISTRIBUTION === 1178 1179 1(Si ) 0.3072 2(C ) 0.3436 3(C ) 0.3493 1180 1181 1182== ANGULAR MOMENTUM POPULATIONS === 1183 1184 s p d f 1185 0.6444 0.3556 0.0000 0.0000 1186 1187 1188 ======================================== 1189 | POPULATION ANALYSIS ON EACH ATOM | 1190 ======================================== 1191 1192 1193NO ATOM SPIN TOTAL s p d f 1194 1 Si UP 1.85532 0.48822 1.36710 1195 1 Si DOWN 1.85532 0.48822 1.36710 1196 2 C UP 2.07989 0.55389 1.52599 1197 2 C DOWN 2.07989 0.55389 1.52599 1198 3 C UP 2.06479 0.54504 1.51975 1199 3 C DOWN 2.06479 0.54504 1.51975 1200 1201 1202 1203=== TOTAL ANGULAR MOMENTUM POPULATION === 1204 1205 SPIN s p d f 1206 UP 26.45% 73.55% 0.00% 0.00% 1207 UP 26.45% 73.55% 0.00% 0.00% 1208 TOTAL 26.45% 73.55% 0.00% 0.00% 1209 1210 ************************************************************* 1211 ** ** 1212 ** PSPW Atomic Point Charge (APC) Analysis ** 1213 ** ** 1214 ** Point charge analysis based on paper by P.E. Blochl ** 1215 ** (J. Chem. Phys. vol 103, page 7422, 1995) ** 1216 ** ** 1217 ************************************************************* 1218 1219 pspw_APC data structure 1220 ----------------------- 1221 nga, ngs: 3 9 1222 Gc : 2.5000000000000000 1223 APC gamma: 1 0.59999999999999998 1224 APC gamma: 2 0.90000000000000002 1225 APC gamma: 3 1.3500000000000001 1226 1227 charge analysis on each atom 1228 ---------------------------- 1229 1230 no atom Qelc Qion Qtotal 1231 -- ---- ------- ------- ------- 1232 1 Si -3.454 4.000 0.546 1233 2 C -4.174 4.000 -0.174 1234 3 C -4.372 4.000 -0.372 1235 Total Q -12.000 12.000 -0.000 1236 1237 1238 gaussian coefficients of model density 1239 -------------------------------------- 1240 1241 no atom g=0.000 g=0.600 g=0.900 g=1.350 1242 -- ---- ------- ------- ------- ------- 1243 1 Si 4.000 -10.503 20.793 -13.744 1244 2 C 4.000 -4.260 7.155 -7.069 1245 3 C 4.000 -6.879 12.237 -9.730 1246 1247 output psi filename:./sic2.00.elc 1248 1249 ----------------- 1250 cputime in seconds 1251 prologue : 0.11282587051391602 1252 main loop : 0.96899914741516113 1253 epilogue : 1.0957908630371094 1254 total : 2.1776158809661865 1255 cputime/step: 9.6899914741516106E-003 1256 1257 1258 1259Time spent doing total step percent 1260 total time : 0.217764E+01 0.217764E-01 100.0 % 1261 i/o time : 0.140190E-01 0.140190E-03 0.6 % 1262 FFTs : 0.782696E-01 0.782696E-03 3.6 % 1263 dot products : 0.875047E-01 0.875047E-03 4.0 % 1264 geodesic : 0.419021E-02 0.419021E-04 0.2 % 1265 ffm_dgemm : 0.320259E-01 0.320259E-03 1.5 % 1266 fmf_dgemm : 0.237949E-01 0.237949E-03 1.1 % 1267 m_diagonalize : 0.648499E-04 0.648499E-06 0.0 % 1268 exchange correlation : 0.212073E+00 0.212073E-02 9.7 % 1269 local pseudopotentials : 0.106398E-01 0.106398E-03 0.5 % 1270 non-local pseudopotentials : 0.147538E+00 0.147538E-02 6.8 % 1271 hartree potentials : 0.113122E-02 0.113122E-04 0.1 % 1272 ion-ion interaction : 0.135303E-02 0.135303E-04 0.1 % 1273 structure factors : 0.227115E-01 0.227115E-03 1.0 % 1274 phase factors : 0.252962E-03 0.252962E-05 0.0 % 1275 masking and packing : 0.415926E-01 0.415926E-03 1.9 % 1276 queue fft : 0.383370E+00 0.383370E-02 17.6 % 1277 queue fft (serial) : 0.273173E+00 0.273173E-02 12.5 % 1278 queue fft (message passing): 0.100563E+00 0.100563E-02 4.6 % 1279 >>> JOB COMPLETED AT Wed May 1 13:47:20 2013 <<< 1280 1281 Task times cpu: 2.1s wall: 2.2s 1282 1283 1284 NWChem Input Module 1285 ------------------- 1286 1287 1288 **************************************************** 1289 * * 1290 * NWPW PSPW Calculation * 1291 * * 1292 * [ (Grassman/Stiefel manifold implementation) ] * 1293 * * 1294 * [ NorthWest Chemistry implementation ] * 1295 * * 1296 * version #5.10 06/12/02 * 1297 * * 1298 * This code was developed by Eric J. Bylaska, * 1299 * and was based upon algorithms and code * 1300 * developed by the group of Prof. John H. Weare * 1301 * * 1302 **************************************************** 1303 >>> JOB STARTED AT Wed May 1 13:47:20 2013 <<< 1304 ================ input data ======================== 1305 1306 input psi filename:./sic2.00.elc 1307 1308 initializing pspw_APC data structure 1309 ------------------------------------ 1310 nga, ngs: 3 9 1311 Gc : 2.5000000000000000 1312 APC gamma: 1 0.59999999999999998 1313 APC gamma: 2 0.90000000000000002 1314 APC gamma: 3 1.3500000000000001 1315 1316 number of processors used: 1 1317 processor grid : 1 x 1 1318 parallel mapping :2d hilbert 1319 parallel mapping : balanced 1320 parallel io : off 1321 1322 options: 1323 boundary conditions = periodic (version3) 1324 electron spin = restricted 1325 exchange-correlation = LDA (Vosko et al) parameterization 1326 1327 elements involved in the cluster: 1328 1: Si valence charge: 4.0000 lmax= 2 1329 comment : Hamann pseudopotential 1330 pseudpotential type : 0 1331 highest angular component : 2 1332 local potential used : 2 1333 number of non-local projections: 4 1334 cutoff = 1.059 1.286 1.286 1335 1336 2: C valence charge: 4.0000 lmax= 2 1337 comment : Hamann pseudopotential 1338 pseudpotential type : 0 1339 highest angular component : 2 1340 local potential used : 0 1341 number of non-local projections: 8 1342 cutoff = 0.800 0.850 0.850 1343 1344 1345 total charge: 0.000 1346 1347 atomic composition: 1348 Si : 1 C : 2 1349 1350 number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 1351 number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 1352 1353 supercell: 1354 cell_name: small 1355 lattice: a1=< 20.000 0.000 0.000 > 1356 a2=< 0.000 20.000 0.000 > 1357 a3=< 0.000 0.000 20.000 > 1358 reciprocal: b1=< 0.314 0.000 0.000 > 1359 b2=< 0.000 0.314 0.000 > 1360 b3=< 0.000 0.000 0.314 > 1361 lattice: a= 20.000 b= 20.000 c= 20.000 1362 alpha= 90.000 beta= 90.000 gamma= 90.000 1363 omega= 8000.0 1364 1365 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 1366 wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 1367 ewald summation: cut radius= 6.37 and 1 1368 madelung= 1.76011888 1369 1370 technical parameters: 1371 time step= 5.80 ficticious mass= 400000.0 1372 tolerance=.100E-11 (energy) 0.100E-08 (density) 1373 maximum iterations = 2500 ( 25 inner 100 outer ) 1374 1375 1376 1377 1378 1379== Energy Calculation == 1380 1381 1382 ====== Grassmann conjugate gradient iteration ====== 1383 >>> ITERATION STARTED AT Wed May 1 13:47:20 2013 <<< 1384 iter. Energy DeltaE DeltaRho 1385 ------------------------------------------------------ 1386 25 -0.1374159877E+02 -0.46056E-04 0.26388E-05 1387 50 -0.1374175929E+02 -0.47411E-06 0.43473E-07 1388 75 -0.1374176139E+02 -0.86922E-08 0.68911E-09 1389 100 -0.1374176143E+02 -0.16550E-09 0.13040E-10 1390 125 -0.1374176143E+02 -0.41211E-11 0.30846E-12 1391 150 -0.1374176143E+02 -0.94502E-12 0.34346E-13 1392 *** tolerance ok. iteration terminated 1393 >>> ITERATION ENDED AT Wed May 1 13:47:26 2013 <<< 1394 1395 1396== Summary Of Results == 1397 1398 number of electrons: spin up= 6.00000 down= 6.00000 (real space) 1399 1400 total energy : -0.1374176143E+02 ( -0.45806E+01/ion) 1401 total orbital energy: -0.5436114770E+01 ( -0.90602E+00/electron) 1402 hartree energy : 0.1962419407E+02 ( 0.32707E+01/electron) 1403 exc-corr energy : -0.4584145060E+01 ( -0.76402E+00/electron) 1404 ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion) 1405 1406 kinetic (planewave) : 0.8992200532E+01 ( 0.14987E+01/electron) 1407 V_local (planewave) : -0.4733131492E+02 ( -0.78886E+01/electron) 1408 V_nl (planewave) : -0.3512198292E+00 ( -0.58537E-01/electron) 1409 V_Coul (planewave) : 0.3924838814E+02 ( 0.65414E+01/electron) 1410 V_xc. (planewave) : -0.5994168702E+01 ( -0.99903E+00/electron) 1411 Virial Coefficient : -0.1604536648E+01 1412 1413 orbital energies: 1414 -0.1534737E+00 ( -4.176eV) 1415 -0.3010816E+00 ( -8.193eV) 1416 -0.4088121E+00 ( -11.124eV) 1417 -0.4248177E+00 ( -11.560eV) 1418 -0.5104152E+00 ( -13.889eV) 1419 -0.9194570E+00 ( -25.020eV) 1420 1421 Total PSPW energy : -0.1374176143E+02 1422 1423 1424=== Spin Contamination === 1425 1426 <Sexact^2> = 0.0000000000000000 1427 <S^2> = 0.0000000000000000 1428 1429 1430 1431== Center of Charge == 1432 1433spin up ( -0.0186, -0.3644, -0.0000 ) 1434spin down ( -0.0186, -0.3644, -0.0000 ) 1435 total ( -0.0186, -0.3644, -0.0000 ) 1436ionic ( 0.0000, -0.4103, 0.0000 ) 1437crystal ( 0.0000, 0.0788, 0.0000 ) 1438 1439 1440== Crystal Dipole == 1441 1442mu = ( 0.2231, 5.3188, 0.0000 ) au 1443|mu| = 5.3235 au, 13.5302 Debye 1444 1445 1446== Molecular Dipole wrt Center of Mass == 1447 1448mu = ( 0.2231, -0.5499, 0.0000 ) au 1449|mu| = 0.5934 au, 1.5083 Debye 1450 1451 1452 1453 ************************************************************* 1454 ** ** 1455 ** PSPW Mulliken analysis ** 1456 ** ** 1457 ** Population analysis algorithm devloped by Ryoichi Kawai ** 1458 ** ** 1459 ** Wed May 1 13:47 ** 1460 ** ** 1461 ************************************************************* 1462 1463 1464== XYZ OUTPUT == 1465 1466 1467 3 1468 1469Si 0.000000 0.488471 0.000000 1470C 0.656179 -0.569883 0.000000 1471C -0.656179 -0.569883 0.000000 1472 1473 1474== Atomic Orbital Expansion == 1475 1476 Si nodamping 1477 C nodamping 1478 1479 1480 ===================================================== 1481 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 1482 ===================================================== 1483 1484 1485== Using pseudoatomic orbital expansion == 1486 1487 1488------------------------------------------------------------------------------ 1489 1490 1491*** ORBITAL= 1*** SPIN=BOTH SUM= 0.71206E+00 E=-0.15347E+00 ( -4.176eV) 1492 1493NO ATOM L POPULATION 1494 s 1495 1 Si 0 0.21965 0.46867 1496 px pz py 1497 1 Si 1 0.50156 0.08471 0.00000 -0.70312 1498 s 1499 2 C 0 0.00098 0.03130 1500 px pz py 1501 2 C 1 0.13375 0.20169 -0.00000 0.30508 1502 s 1503 3 C 0 0.00608 -0.07795 1504 px pz py 1505 3 C 1 0.13799 -0.37024 0.00000 -0.03013 1506 1507 1508=== DISTRIBUTION === 1509 1510 1(Si ) 0.7212 2(C ) 0.1347 3(C ) 0.1441 1511 1512 1513== ANGULAR MOMENTUM POPULATIONS === 1514 1515 s p d f 1516 0.2267 0.7733 0.0000 0.0000 1517 1518 1519------------------------------------------------------------------------------ 1520 1521 1522*** ORBITAL= 2*** SPIN=BOTH SUM= 0.86538E+00 E=-0.30108E+00 ( -8.193eV) 1523 1524NO ATOM L POPULATION 1525 s 1526 1 Si 0 0.05958 -0.24410 1527 px pz py 1528 1 Si 1 0.02123 -0.00926 0.00000 -0.14541 1529 s 1530 2 C 0 0.15240 -0.39039 1531 px pz py 1532 2 C 1 0.29800 0.42673 0.00000 -0.34045 1533 s 1534 3 C 0 0.16324 -0.40402 1535 px pz py 1536 3 C 1 0.30555 -0.43803 -0.00000 -0.33716 1537 1538 1539=== DISTRIBUTION === 1540 1541 1(Si ) 0.0808 2(C ) 0.4504 3(C ) 0.4688 1542 1543 1544== ANGULAR MOMENTUM POPULATIONS === 1545 1546 s p d f 1547 0.3752 0.6248 0.0000 0.0000 1548 1549 1550------------------------------------------------------------------------------ 1551 1552 1553*** ORBITAL= 3*** SPIN=BOTH SUM= 0.16130E+01 E=-0.40881E+00 ( -11.124eV) 1554 1555NO ATOM L POPULATION 1556 s 1557 1 Si 0 0.19503 -0.44162 1558 px pz py 1559 1 Si 1 0.07560 0.01111 -0.00000 0.27474 1560 s 1561 2 C 0 0.00002 0.00499 1562 px pz py 1563 2 C 1 0.36474 0.19235 -0.00000 0.57248 1564 s 1565 3 C 0 0.00035 0.01875 1566 px pz py 1567 3 C 1 0.36426 -0.17654 -0.00000 0.57714 1568 1569 1570=== DISTRIBUTION === 1571 1572 1(Si ) 0.2706 2(C ) 0.3648 3(C ) 0.3646 1573 1574 1575== ANGULAR MOMENTUM POPULATIONS === 1576 1577 s p d f 1578 0.1954 0.8046 0.0000 0.0000 1579 1580 1581------------------------------------------------------------------------------ 1582 1583 1584*** ORBITAL= 4*** SPIN=BOTH SUM= 0.17466E+01 E=-0.42482E+00 ( -11.560eV) 1585 1586NO ATOM L POPULATION 1587 s 1588 1 Si 0 0.00000 -0.00000 1589 px pz py 1590 1 Si 1 0.28308 -0.00000 0.53205 0.00000 1591 s 1592 2 C 0 0.00000 0.00000 1593 px pz py 1594 2 C 1 0.35581 0.00000 0.59650 0.00000 1595 s 1596 3 C 0 0.00000 -0.00000 1597 px pz py 1598 3 C 1 0.36111 -0.00000 0.60092 0.00000 1599 1600 1601=== DISTRIBUTION === 1602 1603 1(Si ) 0.2831 2(C ) 0.3558 3(C ) 0.3611 1604 1605 1606== ANGULAR MOMENTUM POPULATIONS === 1607 1608 s p d f 1609 0.0000 1.0000 0.0000 0.0000 1610 1611 1612------------------------------------------------------------------------------ 1613 1614 1615*** ORBITAL= 5*** SPIN=BOTH SUM= 0.15678E+01 E=-0.51042E+00 ( -13.889eV) 1616 1617NO ATOM L POPULATION 1618 s 1619 1 Si 0 0.00002 0.00389 1620 px pz py 1621 1 Si 1 0.37714 -0.61407 -0.00000 0.00751 1622 s 1623 2 C 0 0.15400 0.39243 1624 px pz py 1625 2 C 1 0.15910 -0.37431 -0.00000 -0.13783 1626 s 1627 3 C 0 0.13806 -0.37157 1628 px pz py 1629 3 C 1 0.17168 -0.38257 -0.00000 0.15913 1630 1631 1632=== DISTRIBUTION === 1633 1634 1(Si ) 0.3772 2(C ) 0.3131 3(C ) 0.3097 1635 1636 1637== ANGULAR MOMENTUM POPULATIONS === 1638 1639 s p d f 1640 0.2921 0.7079 0.0000 0.0000 1641 1642 1643------------------------------------------------------------------------------ 1644 1645 1646*** ORBITAL= 6*** SPIN=BOTH SUM= 0.25446E+01 E=-0.91946E+00 ( -25.020eV) 1647 1648NO ATOM L POPULATION 1649 s 1650 1 Si 0 0.17377 -0.41686 1651 px pz py 1652 1 Si 1 0.13202 -0.00427 0.00000 -0.36331 1653 s 1654 2 C 0 0.23039 -0.47999 1655 px pz py 1656 2 C 1 0.11449 -0.32434 0.00000 0.09640 1657 s 1658 3 C 0 0.23629 -0.48610 1659 px pz py 1660 3 C 1 0.11304 0.32088 -0.00000 0.10037 1661 1662 1663=== DISTRIBUTION === 1664 1665 1(Si ) 0.3058 2(C ) 0.3449 3(C ) 0.3493 1666 1667 1668== ANGULAR MOMENTUM POPULATIONS === 1669 1670 s p d f 1671 0.6405 0.3595 0.0000 0.0000 1672 1673 1674 ======================================== 1675 | POPULATION ANALYSIS ON EACH ATOM | 1676 ======================================== 1677 1678 1679NO ATOM SPIN TOTAL s p d f 1680 1 Si UP 2.03868 0.64805 1.39063 1681 1 Si DOWN 2.03868 0.64805 1.39063 1682 2 C UP 1.96368 0.53779 1.42589 1683 2 C DOWN 1.96368 0.53779 1.42589 1684 3 C UP 1.99764 0.54402 1.45362 1685 3 C DOWN 1.99764 0.54402 1.45362 1686 1687 1688 1689=== TOTAL ANGULAR MOMENTUM POPULATION === 1690 1691 SPIN s p d f 1692 UP 28.83% 71.17% 0.00% 0.00% 1693 UP 28.83% 71.17% 0.00% 0.00% 1694 TOTAL 28.83% 71.17% 0.00% 0.00% 1695 1696 ************************************************************* 1697 ** ** 1698 ** PSPW Atomic Point Charge (APC) Analysis ** 1699 ** ** 1700 ** Point charge analysis based on paper by P.E. Blochl ** 1701 ** (J. Chem. Phys. vol 103, page 7422, 1995) ** 1702 ** ** 1703 ************************************************************* 1704 1705 pspw_APC data structure 1706 ----------------------- 1707 nga, ngs: 3 9 1708 Gc : 2.5000000000000000 1709 APC gamma: 1 0.59999999999999998 1710 APC gamma: 2 0.90000000000000002 1711 APC gamma: 3 1.3500000000000001 1712 1713 charge analysis on each atom 1714 ---------------------------- 1715 1716 no atom Qelc Qion Qtotal 1717 -- ---- ------- ------- ------- 1718 1 Si -4.000 4.000 0.000 1719 2 C -3.931 4.000 0.069 1720 3 C -4.070 4.000 -0.070 1721 Total Q -12.000 12.000 -0.000 1722 1723 1724 gaussian coefficients of model density 1725 -------------------------------------- 1726 1727 no atom g=0.000 g=0.600 g=0.900 g=1.350 1728 -- ---- ------- ------- ------- ------- 1729 1 Si 4.000 -10.187 21.035 -14.847 1730 2 C 4.000 -2.673 4.273 -5.530 1731 3 C 4.000 -3.749 6.479 -6.800 1732 1733 1734=== Electric Field at Atoms === 1735 1736 1 Si Atomic Electric Field =( -0.00093 -0.00699 -0.00000 ) 1737 (ion) =( 0.00000 1.21935 -0.00000 ) 1738 (electronic) =( -0.00093 -1.22633 -0.00000 ) 1739 2 C Atomic Electric Field =( 0.01213 0.02226 -0.00000 ) 1740 (ion) =( 1.02305 -0.60967 0.00000 ) 1741 (electronic) =( -1.01092 0.63193 -0.00000 ) 1742 3 C Atomic Electric Field =( -0.06560 -0.00170 0.00000 ) 1743 (ion) =( -1.02305 -0.60967 0.00000 ) 1744 (electronic) =( 0.95745 0.60797 0.00000 ) 1745 1746 output psi filename:./sic2.00.elc 1747 1748 1749== Timing == 1750 1751cputime in seconds 1752 prologue : 0.102663E+00 1753 main loop : 0.564430E+01 1754 epilogue : 0.205400E-01 1755 total : 0.576750E+01 1756 cputime/step: 0.953429E-02 ( 592 evalulations, 135 linesearches) 1757 1758 1759Time spent doing total step percent 1760 total time : 0.576790E+01 0.974308E-02 100.0 % 1761 i/o time : 0.844502E-02 0.142652E-04 0.1 % 1762 FFTs : 0.408991E+00 0.690863E-03 7.1 % 1763 dot products : 0.359415E+00 0.607120E-03 6.2 % 1764 geodesic : 0.691767E+00 0.116853E-02 12.0 % 1765 ffm_dgemm : 0.345255E-01 0.583201E-04 0.6 % 1766 fmf_dgemm : 0.601400E+00 0.101588E-02 10.4 % 1767 m_diagonalize : 0.500810E-02 0.845962E-05 0.1 % 1768 exchange correlation : 0.114702E+01 0.193753E-02 19.9 % 1769 local pseudopotentials : 0.898838E-04 0.151831E-06 0.0 % 1770 non-local pseudopotentials : 0.787518E+00 0.133027E-02 13.7 % 1771 hartree potentials : 0.184996E-01 0.312493E-04 0.3 % 1772 ion-ion interaction : 0.103307E-02 0.174505E-05 0.0 % 1773 structure factors : 0.580989E-01 0.981401E-04 1.0 % 1774 phase factors : 0.100126E-04 0.169131E-07 0.0 % 1775 masking and packing : 0.208763E+00 0.352641E-03 3.6 % 1776 queue fft : 0.207515E+01 0.350532E-02 36.0 % 1777 queue fft (serial) : 0.147816E+01 0.249689E-02 25.6 % 1778 queue fft (message passing): 0.545359E+00 0.921215E-03 9.5 % 1779 1780 >>> JOB COMPLETED AT Wed May 1 13:47:26 2013 <<< 1781 1782 Task times cpu: 5.8s wall: 5.8s 1783 1784 1785 NWChem Input Module 1786 ------------------- 1787 1788 1789 >>>> PSPW Parallel Module - steepest_descent <<<< 1790 **************************************************** 1791 * * 1792 * Car-Parrinello microcluster calculation * 1793 * * 1794 * [ steepest descent minimization ] * 1795 * * 1796 * [ NorthWest Chemistry implementation ] * 1797 * * 1798 * version #5.00 06/01/99 * 1799 * * 1800 * This code was developed by Eric J. Bylaska, * 1801 * and was based upon algorithms and code * 1802 * developed by the group of Prof. John H. Weare * 1803 * * 1804 **************************************************** 1805 >>> JOB STARTED AT Wed May 1 13:47:26 2013 <<< 1806 ================ PSPW input data =================== 1807 1808 input psi filename:./sic2.00.elc 1809 1810 initializing pspw_APC data structure 1811 ------------------------------------ 1812 nga, ngs: 3 9 1813 Gc : 2.5000000000000000 1814 APC gamma: 1 0.59999999999999998 1815 APC gamma: 2 0.90000000000000002 1816 APC gamma: 3 1.3500000000000001 1817 1818 number of processors used: 1 1819 processor grid : 1 x 1 1820 parallel mapping : 2d hilbert 1821 parallel mapping : balanced 1822 parallel io : off 1823 1824 options: 1825 ionic motion = no 1826 boundary conditions = periodic (version3) 1827 electron spin = restricted 1828 exchange-correlation = LDA (Vosko et al) parameterization 1829 1830 elements involved in the cluster: 1831 1: Si valence charge: 4.0000 lmax= 2 1832 comment : Hamann pseudopotential 1833 pseudpotential type : 0 1834 highest angular component : 2 1835 local potential used : 2 1836 number of non-local projections: 4 1837 cutoff = 1.059 1.286 1.286 1838 1839 2: C valence charge: 4.0000 lmax= 2 1840 comment : Hamann pseudopotential 1841 pseudpotential type : 0 1842 highest angular component : 2 1843 local potential used : 0 1844 number of non-local projections: 8 1845 cutoff = 0.800 0.850 0.850 1846 1847 1848 total charge= 0.000 1849 1850 atomic composition: 1851 Si: 1 C : 2 1852 1853 initial position of ions: 1854 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 1855 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 1856 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 1857 G.C. ( 0.00000 -0.41026 0.00000 ) 1858 C.O.M. ( 0.00000 0.00000 0.00000 ) 1859 number of constraints = 0 ( DOF = 3 ) 1860 1861 number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 1862 number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 1863 1864 supercell: 1865 lattice: a1=< 20.000 0.000 0.000 > 1866 a2=< 0.000 20.000 0.000 > 1867 a3=< 0.000 0.000 20.000 > 1868 reciprocal: b1=< 0.314 0.000 0.000 > 1869 b2=< 0.000 0.314 0.000 > 1870 b3=< 0.000 0.000 0.314 > 1871 volume : 8000.0 1872 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 1873 wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 1874 ewald summation: cut radius= 6.37 and 1 1875 madelung= 1.76011888 1876 1877 technical parameters: 1878 translation constrained 1879 time step= 51.80 ficticious mass= 400000.0 1880 tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion) 1881 maximum iterations = 100 ( 10 inner 10 outer ) 1882 1883 1884 1885 ================ iteration ========================= 1886 >>> ITERATION STARTED AT Wed May 1 13:47:26 2013 <<< 1887 iter. Energy DeltaE DeltaRho 1888 ------------------------------------------------------ 1889 10 -0.1374176143E+02 -0.26528E-01 0.85094E-14 0.00000E+00 1890 20 -0.1374176143E+02 -0.70643E-15 0.65290E-14 0.00000E+00 1891 *** tolerance ok. iteration terminated. 1892 >>> ITERATION ENDED AT Wed May 1 13:47:26 2013 <<< 1893 1894 1895 1896 ============= summary of results ================= 1897 final position of ions: 1898 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 1899 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 1900 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 1901 G.C. ( 0.00000 -0.41026 0.00000 ) 1902 C.O.M. ( 0.00000 0.00000 0.00000 ) 1903 number of constraints = 0 ( DOF = 3 ) 1904 1905 number of electrons: spin up= 6.00000 down= 6.00000 (real space) 1906 1907 1908 total energy : -0.1374176143E+02 ( -0.45806E+01/ion) 1909 total orbital energy: -0.5436114892E+01 ( -0.90602E+00/electron) 1910 hartree energy : 0.1962419394E+02 ( 0.32707E+01/electron) 1911 exc-corr energy : -0.4584145042E+01 ( -0.76402E+00/electron) 1912 ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion) 1913 1914 K.S. kinetic energy : 0.8992200496E+01 ( 0.14987E+01/electron) 1915 K.S. V_l energy : -0.4733131476E+02 ( -0.78886E+01/electron) 1916 K.S. V_nl energy : -0.3512198352E+00 ( -0.58537E-01/electron) 1917 K.S. V_Hart energy : 0.3924838789E+02 ( 0.65414E+01/electron) 1918 K.S. V_xc energy : -0.5994168678E+01 ( -0.99903E+00/electron) 1919 Virial Coefficient : -0.1604536664E+01 1920 1921 orbital energies: 1922 -0.1534737E+00 ( -4.176eV) 1923 -0.3010816E+00 ( -8.193eV) 1924 -0.4088121E+00 ( -11.124eV) 1925 -0.4248177E+00 ( -11.560eV) 1926 -0.5104152E+00 ( -13.889eV) 1927 -0.9194570E+00 ( -25.020eV) 1928 1929 Total PSPW energy : -0.1374176143E+02 1930 1931 1932=== Spin Contamination === 1933 1934 <Sexact^2> = 0.0000000000000000 1935 <S^2> = 0.0000000000000000 1936 1937 1938 1939== Center of Charge == 1940 1941spin up ( -0.0186, -0.3644, -0.0000 ) 1942spin down ( -0.0186, -0.3644, -0.0000 ) 1943 total ( -0.0186, -0.3644, -0.0000 ) 1944ionic ( 0.0000, -0.4103, 0.0000 ) 1945crystal ( 0.0000, 0.0788, 0.0000 ) 1946 1947 1948== Crystal Dipole == 1949 1950mu = ( 0.2231, 5.3188, 0.0000 ) au 1951|mu| = 5.3235 au, 13.5302 Debye 1952 1953 1954== Molecular Dipole wrt Center of Mass == 1955 1956mu = ( 0.2231, -0.5499, 0.0000 ) au 1957|mu| = 0.5934 au, 1.5083 Debye 1958 1959 1960 1961 ************************************************************* 1962 ** ** 1963 ** PSPW Mulliken analysis ** 1964 ** ** 1965 ** Population analysis algorithm devloped by Ryoichi Kawai ** 1966 ** ** 1967 ** Wed May 1 13:47 ** 1968 ** ** 1969 ************************************************************* 1970 1971 1972== XYZ OUTPUT == 1973 1974 1975 3 1976 1977Si 0.000000 0.488471 0.000000 1978C 0.656179 -0.569883 0.000000 1979C -0.656179 -0.569883 0.000000 1980 1981 1982== Atomic Orbital Expansion == 1983 1984 Si nodamping 1985 C nodamping 1986 1987 1988 ===================================================== 1989 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | 1990 ===================================================== 1991 1992 1993== Using pseudoatomic orbital expansion == 1994 1995 1996------------------------------------------------------------------------------ 1997 1998 1999*** ORBITAL= 1*** SPIN=BOTH SUM= 0.71206E+00 E=-0.15347E+00 ( -4.176eV) 2000 2001NO ATOM L POPULATION 2002 s 2003 1 Si 0 0.21965 0.46867 2004 px pz py 2005 1 Si 1 0.50156 0.08471 0.00000 -0.70312 2006 s 2007 2 C 0 0.00098 0.03130 2008 px pz py 2009 2 C 1 0.13375 0.20169 -0.00000 0.30508 2010 s 2011 3 C 0 0.00608 -0.07795 2012 px pz py 2013 3 C 1 0.13799 -0.37024 0.00000 -0.03013 2014 2015 2016=== DISTRIBUTION === 2017 2018 1(Si ) 0.7212 2(C ) 0.1347 3(C ) 0.1441 2019 2020 2021== ANGULAR MOMENTUM POPULATIONS === 2022 2023 s p d f 2024 0.2267 0.7733 0.0000 0.0000 2025 2026 2027------------------------------------------------------------------------------ 2028 2029 2030*** ORBITAL= 2*** SPIN=BOTH SUM= 0.86538E+00 E=-0.30108E+00 ( -8.193eV) 2031 2032NO ATOM L POPULATION 2033 s 2034 1 Si 0 0.05958 -0.24410 2035 px pz py 2036 1 Si 1 0.02123 -0.00926 0.00000 -0.14541 2037 s 2038 2 C 0 0.15240 -0.39039 2039 px pz py 2040 2 C 1 0.29800 0.42673 0.00000 -0.34045 2041 s 2042 3 C 0 0.16324 -0.40402 2043 px pz py 2044 3 C 1 0.30555 -0.43803 -0.00000 -0.33716 2045 2046 2047=== DISTRIBUTION === 2048 2049 1(Si ) 0.0808 2(C ) 0.4504 3(C ) 0.4688 2050 2051 2052== ANGULAR MOMENTUM POPULATIONS === 2053 2054 s p d f 2055 0.3752 0.6248 0.0000 0.0000 2056 2057 2058------------------------------------------------------------------------------ 2059 2060 2061*** ORBITAL= 3*** SPIN=BOTH SUM= 0.16130E+01 E=-0.40881E+00 ( -11.124eV) 2062 2063NO ATOM L POPULATION 2064 s 2065 1 Si 0 0.19503 0.44162 2066 px pz py 2067 1 Si 1 0.07560 -0.01111 0.00000 -0.27474 2068 s 2069 2 C 0 0.00002 -0.00499 2070 px pz py 2071 2 C 1 0.36474 -0.19235 0.00000 -0.57248 2072 s 2073 3 C 0 0.00035 -0.01875 2074 px pz py 2075 3 C 1 0.36426 0.17654 0.00000 -0.57714 2076 2077 2078=== DISTRIBUTION === 2079 2080 1(Si ) 0.2706 2(C ) 0.3648 3(C ) 0.3646 2081 2082 2083== ANGULAR MOMENTUM POPULATIONS === 2084 2085 s p d f 2086 0.1954 0.8046 0.0000 0.0000 2087 2088 2089------------------------------------------------------------------------------ 2090 2091 2092*** ORBITAL= 4*** SPIN=BOTH SUM= 0.17466E+01 E=-0.42482E+00 ( -11.560eV) 2093 2094NO ATOM L POPULATION 2095 s 2096 1 Si 0 0.00000 -0.00000 2097 px pz py 2098 1 Si 1 0.28308 -0.00000 0.53205 0.00000 2099 s 2100 2 C 0 0.00000 0.00000 2101 px pz py 2102 2 C 1 0.35581 0.00000 0.59650 0.00000 2103 s 2104 3 C 0 0.00000 -0.00000 2105 px pz py 2106 3 C 1 0.36111 -0.00000 0.60092 0.00000 2107 2108 2109=== DISTRIBUTION === 2110 2111 1(Si ) 0.2831 2(C ) 0.3558 3(C ) 0.3611 2112 2113 2114== ANGULAR MOMENTUM POPULATIONS === 2115 2116 s p d f 2117 0.0000 1.0000 0.0000 0.0000 2118 2119 2120------------------------------------------------------------------------------ 2121 2122 2123*** ORBITAL= 5*** SPIN=BOTH SUM= 0.15678E+01 E=-0.51042E+00 ( -13.889eV) 2124 2125NO ATOM L POPULATION 2126 s 2127 1 Si 0 0.00002 -0.00389 2128 px pz py 2129 1 Si 1 0.37714 0.61407 0.00000 -0.00751 2130 s 2131 2 C 0 0.15400 -0.39243 2132 px pz py 2133 2 C 1 0.15910 0.37431 0.00000 0.13783 2134 s 2135 3 C 0 0.13806 0.37157 2136 px pz py 2137 3 C 1 0.17168 0.38257 0.00000 -0.15913 2138 2139 2140=== DISTRIBUTION === 2141 2142 1(Si ) 0.3772 2(C ) 0.3131 3(C ) 0.3097 2143 2144 2145== ANGULAR MOMENTUM POPULATIONS === 2146 2147 s p d f 2148 0.2921 0.7079 0.0000 0.0000 2149 2150 2151------------------------------------------------------------------------------ 2152 2153 2154*** ORBITAL= 6*** SPIN=BOTH SUM= 0.25446E+01 E=-0.91946E+00 ( -25.020eV) 2155 2156NO ATOM L POPULATION 2157 s 2158 1 Si 0 0.17377 -0.41686 2159 px pz py 2160 1 Si 1 0.13202 -0.00427 0.00000 -0.36331 2161 s 2162 2 C 0 0.23039 -0.47999 2163 px pz py 2164 2 C 1 0.11449 -0.32434 0.00000 0.09640 2165 s 2166 3 C 0 0.23629 -0.48610 2167 px pz py 2168 3 C 1 0.11304 0.32088 -0.00000 0.10037 2169 2170 2171=== DISTRIBUTION === 2172 2173 1(Si ) 0.3058 2(C ) 0.3449 3(C ) 0.3493 2174 2175 2176== ANGULAR MOMENTUM POPULATIONS === 2177 2178 s p d f 2179 0.6405 0.3595 0.0000 0.0000 2180 2181 2182 ======================================== 2183 | POPULATION ANALYSIS ON EACH ATOM | 2184 ======================================== 2185 2186 2187NO ATOM SPIN TOTAL s p d f 2188 1 Si UP 2.03868 0.64805 1.39063 2189 1 Si DOWN 2.03868 0.64805 1.39063 2190 2 C UP 1.96368 0.53779 1.42589 2191 2 C DOWN 1.96368 0.53779 1.42589 2192 3 C UP 1.99764 0.54402 1.45362 2193 3 C DOWN 1.99764 0.54402 1.45362 2194 2195 2196 2197=== TOTAL ANGULAR MOMENTUM POPULATION === 2198 2199 SPIN s p d f 2200 UP 28.83% 71.17% 0.00% 0.00% 2201 UP 28.83% 71.17% 0.00% 0.00% 2202 TOTAL 28.83% 71.17% 0.00% 0.00% 2203 2204 ************************************************************* 2205 ** ** 2206 ** PSPW Atomic Point Charge (APC) Analysis ** 2207 ** ** 2208 ** Point charge analysis based on paper by P.E. Blochl ** 2209 ** (J. Chem. Phys. vol 103, page 7422, 1995) ** 2210 ** ** 2211 ************************************************************* 2212 2213 pspw_APC data structure 2214 ----------------------- 2215 nga, ngs: 3 9 2216 Gc : 2.5000000000000000 2217 APC gamma: 1 0.59999999999999998 2218 APC gamma: 2 0.90000000000000002 2219 APC gamma: 3 1.3500000000000001 2220 2221 charge analysis on each atom 2222 ---------------------------- 2223 2224 no atom Qelc Qion Qtotal 2225 -- ---- ------- ------- ------- 2226 1 Si -4.000 4.000 0.000 2227 2 C -3.931 4.000 0.069 2228 3 C -4.070 4.000 -0.070 2229 Total Q -12.000 12.000 -0.000 2230 2231 2232 gaussian coefficients of model density 2233 -------------------------------------- 2234 2235 no atom g=0.000 g=0.600 g=0.900 g=1.350 2236 -- ---- ------- ------- ------- ------- 2237 1 Si 4.000 -10.187 21.035 -14.847 2238 2 C 4.000 -2.673 4.273 -5.530 2239 3 C 4.000 -3.749 6.479 -6.800 2240 2241 output psi filename:./sic2.00.elc 2242 2243 ----------------- 2244 cputime in seconds 2245 prologue : 0.10434412956237793 2246 main loop : 0.17496180534362793 2247 epilogue : 3.1086206436157227E-002 2248 total : 0.31039214134216309 2249 cputime/step: 8.7480902671813968E-003 2250 2251 2252 2253Time spent doing total step percent 2254 total time : 0.310413E+00 0.155206E-01 100.0 % 2255 i/o time : 0.126572E-01 0.632858E-03 4.1 % 2256 FFTs : 0.143947E-01 0.719737E-03 4.6 % 2257 dot products : 0.163686E-01 0.818429E-03 5.3 % 2258 geodesic : 0.803948E-03 0.401974E-04 0.3 % 2259 ffm_dgemm : 0.584127E-02 0.292063E-03 1.9 % 2260 fmf_dgemm : 0.452661E-02 0.226331E-03 1.5 % 2261 m_diagonalize : 0.538826E-04 0.269413E-05 0.0 % 2262 exchange correlation : 0.383158E-01 0.191579E-02 12.3 % 2263 local pseudopotentials : 0.193094E-02 0.965469E-04 0.6 % 2264 non-local pseudopotentials : 0.269241E-01 0.134621E-02 8.7 % 2265 hartree potentials : 0.262245E-03 0.131123E-04 0.1 % 2266 ion-ion interaction : 0.261784E-03 0.130892E-04 0.1 % 2267 structure factors : 0.109233E-01 0.546166E-03 3.5 % 2268 phase factors : 0.500679E-04 0.250340E-05 0.0 % 2269 masking and packing : 0.106485E-01 0.532423E-03 3.4 % 2270 queue fft : 0.690710E-01 0.345355E-02 22.3 % 2271 queue fft (serial) : 0.493505E-01 0.246753E-02 15.9 % 2272 queue fft (message passing): 0.180233E-01 0.901167E-03 5.8 % 2273 >>> JOB COMPLETED AT Wed May 1 13:47:26 2013 <<< 2274 2275 Task times cpu: 0.3s wall: 0.3s 2276 2277 2278 NWChem Input Module 2279 ------------------- 2280 2281 2282 >>>> PSPW Serial Module - v_wavefunction_initializer <<<< 2283 JOB HAS BEEN COMPLETED. CODE= 0 2284 >>> JOB COMPLETED AT Wed May 1 13:47:26 2013 <<< 2285 2286 Task times cpu: 0.0s wall: 0.0s 2287 2288 2289 NWChem Input Module 2290 ------------------- 2291 2292 2293 >>>> PSPW Parallel Module - Car-Parrinello <<<< 2294 **************************************************** 2295 * * 2296 * Car-Parrinello microcluster calculation * 2297 * * 2298 * [ extended Lagrangian molecular ] * 2299 * [ dynamics simulation ] * 2300 * * 2301 * [ NorthWest Chemistry implementation ] * 2302 * * 2303 * version #5.00 06/01/99 * 2304 * * 2305 * This code was developed by Eric J. Bylaska, * 2306 * and was based upon algorithms and code * 2307 * developed by the group of Prof. John H. Weare * 2308 * * 2309 **************************************************** 2310 >>> JOB STARTED AT Wed May 1 13:47:26 2013 <<< 2311 ================ input data ======================== 2312 2313 input psi filename:./sic2.00.elc 2314 2315 input vpsi filename:./sic2.00.velc 2316 2317 number of processors used: 1 2318 processor grid : 1 x 1 2319 parallel mapping : 2d hilbert 2320 parallel mapping : balanced 2321 parallel io : off 2322 2323 options: 2324 boundary conditions = periodic (version3) 2325 electron spin = restricted 2326 exchange-correlation = LDA (Vosko et al) parameterization 2327 2328 elements involved in the cluster: 2329 1: Si valence charge: 4.0000 lmax= 2 2330 comment : Hamann pseudopotential 2331 pseudpotential type : 0 2332 highest angular component : 2 2333 local potential used : 2 2334 number of non-local projections: 4 2335 cutoff = 1.059 1.286 1.286 2336 2337 2: C valence charge: 4.0000 lmax= 2 2338 comment : Hamann pseudopotential 2339 pseudpotential type : 0 2340 highest angular component : 2 2341 local potential used : 0 2342 number of non-local projections: 8 2343 cutoff = 0.800 0.850 0.850 2344 2345 2346 total charge= 0.000 2347 2348 atomic composition: 2349 Si : 1 C : 2 2350 2351 initial position of ions: 2352 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 2353 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 2354 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 2355 G.C. ( 0.00000 -0.41026 0.00000 ) 2356 C.O.M. ( 0.00000 0.00000 0.00000 ) 2357 2358 initial velocity of ions: 2359 1 Si ( 0.00000 0.00000 0.00000 ) 2360 2 C ( 0.00000 0.00000 0.00000 ) 2361 3 C ( 0.00000 0.00000 0.00000 ) 2362 G.C. ( 0.00000 0.00000 0.00000 ) 2363 C.O.M. ( 0.00000 0.00000 0.00000 ) 2364 number of constraints = 0 ( DOF = 3 ) 2365 2366 number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 2367 number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 2368 2369 supercell: 2370 lattice: a1=< 20.000 0.000 0.000 > 2371 a2=< 0.000 20.000 0.000 > 2372 a3=< 0.000 0.000 20.000 > 2373 reciprocal: b1=< 0.314 0.000 0.000 > 2374 b2=< 0.000 0.314 0.000 > 2375 b3=< 0.000 0.000 0.314 > 2376 volume : 8000.0 2377 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 2378 wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 2379 ewald summation: cut radius= 6.37 and 1 2380 madelung= 1.76011888 2381 2382 technical parameters: 2383 translation constrained 2384 time step= 5.00 ficticious mass= 500.0 2385 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) 2386 maximum iterations = 100 ( 10 inner 10 outer ) 2387 initial kinetic energy: 0.00000E+00 (psi) 0.00000E+00 (ion) 2388 0.00000E+00 (c.o.m.) 2389 after scaling: 0.00000E+00 (psi) 0.00000E+00 (ion) 2390 increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) 2391 2392 Constant Energy Simulation 2393 2394 2395 Mulliken Analysis Output Generated 2396 2397 2398 2399 ============ Car-Parrinello iteration ============== 2400 >>> ITERATION STARTED AT Wed May 1 13:47:26 2013 <<< 2401 iter. KE+Energy Energy KE_psi KE_ion Temperature 2402 ------------------------------------------------------------------------------------ 2403 10 -0.1374191809E+02 -0.1389893378E+02 0.77571E-02 0.14926E+00 11836.45 2404 20 -0.1374204448E+02 -0.1418187921E+02 0.26694E-01 0.41314E+00 35699.88 2405 30 -0.1374202421E+02 -0.1438054366E+02 0.36308E-01 0.60221E+00 59976.32 2406 40 -0.1374199326E+02 -0.1447257446E+02 0.40623E-01 0.68996E+00 79086.87 2407 50 -0.1374196641E+02 -0.1448791855E+02 0.39781E-01 0.70617E+00 92640.00 2408 60 -0.1374193554E+02 -0.1446032146E+02 0.37786E-01 0.68060E+00 101394.00 2409 70 -0.1374192680E+02 -0.1442389114E+02 0.33158E-01 0.64881E+00 106770.34 2410 80 -0.1374193156E+02 -0.1438958544E+02 0.28967E-01 0.61869E+00 110019.28 2411 90 -0.1374192740E+02 -0.1435456724E+02 0.25265E-01 0.58737E+00 111848.12 2412 100 -0.1374192309E+02 -0.1432394661E+02 0.25336E-01 0.55669E+00 112656.86 2413 *** arived at the Maximum iteration. terminated. 2414 >>> ITERATION ENDED AT Wed May 1 13:47:27 2013 <<< 2415 2416 2417 Elapsed time of simulation was 12.094 fs 2418 2419 2420 2421 ============= summary of results ================= 2422 2423 final position of ions: 2424 1 Si ( 0.02120 2.36583 -0.00000 ) - atomic mass= 28.000 2425 2 C ( 1.84596 -2.66433 0.00000 ) - atomic mass= 12.000 2426 3 C ( -1.89542 -2.85595 0.00000 ) - atomic mass= 12.000 2427 G.C. ( -0.00942 -1.05148 0.00000 ) 2428 C.O.M. ( -0.00000 0.00000 -0.00000 ) 2429 2430 final velocity of ions: 2431 1 Si ( 0.00008 0.00316 -0.00000 ) 2432 2 C ( 0.00026 -0.00345 0.00000 ) 2433 3 C ( -0.00044 -0.00392 0.00000 ) 2434 G.C. ( -0.00003 -0.00140 0.00000 ) 2435 C.O.M. ( -0.00000 -0.00000 -0.00000 ) 2436 number of constraints = 0 ( DOF = 3 ) 2437 2438 number of electrons: spin up= 6.00000 down= 6.00000 (real space) 2439 2440 total energy : -0.1432394661E+02 ( -0.47746E+01/ion) 2441 total orbital energy: -0.4010495154E+01 ( -0.66842E+00/electron) 2442 hartree energy : 0.1169202166E+02 ( 0.19487E+01/electron) 2443 exc-corr energy : -0.3700616009E+01 ( -0.61677E+00/electron) 2444 ion-ion energy : 0.2478123660E+00 ( 0.82604E-01/ion) 2445 2446 Kinetic energy (elc) : 0.2533555991E-01 ( 0.42226E-02/elc) 2447 Kinetic energy (ion) : 0.5566879600E+00 ( 0.18556E+00/ion) 2448 2449 final kinetic energy: 0.25336E-01 (psi) 0.55669E+00 (ion) 2450 0.91324E-29 (c.o.m.) 2451 Temperature : 0.4 K (elc) 2452 Temperature : 112656.9 K (ion) 2453 : 0.0 K (c.o.m.) 2454 2455 Vaverage Eaverage : -0.1433741615E+02 -0.1374195908E+02 2456 Vvariance Evariance: 0.2850181136E-01 0.1909143066E-08 2457 Cv - f*kb/(2*nion) : 0.2363832123E-06 2458 2459 orbital energies: 2460 -0.1764203E+00 ( -4.801eV) 2461 -0.1891919E+00 ( -5.148eV) 2462 -0.2067887E+00 ( -5.627eV) 2463 -0.4160456E+00 ( -11.321eV) 2464 -0.4436907E+00 ( -12.074eV) 2465 -0.5731104E+00 ( -15.595eV) 2466 2467 Total PSPW energy : -0.1432394661E+02 2468 2469 2470=== Spin Contamination === 2471 2472 <Sexact^2> = 0.0000000000000000 2473 <S^2> = 0.0000000000000000 2474 2475 2476 2477== Center of Charge == 2478 2479spin up ( 0.0016, -1.1610, -0.0000 ) 2480spin down ( 0.0016, -1.1610, -0.0000 ) 2481 total ( 0.0016, -1.1610, -0.0000 ) 2482ionic ( -0.0094, -1.0515, 0.0000 ) 2483crystal ( -0.0302, -0.0319, 0.0000 ) 2484 2485 2486== Crystal Dipole == 2487 2488mu = ( -0.3811, 13.5490, 0.0000 ) au 2489|mu| = 13.5543 au, 34.4497 Debye 2490 2491 2492== Molecular Dipole wrt Center of Mass == 2493 2494mu = ( -0.1318, 1.3145, 0.0000 ) au 2495|mu| = 1.3211 au, 3.3576 Debye 2496 2497 output psi filename:./sic2.01.elc 2498 2499 output vpsi filename:./sic2.01.velc 2500 2501 ================================ 2502 ==== CPMD Property Analysis ==== 2503 ================================ 2504 2505 CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. 2506 nwpw 2507 cpmd_properties off 2508 end 2509 2510 2511 ===== Calculating pair distribution function ==== 2512 2513 2514 frames used: 10 2515 natoms: 3 2516 delr: 1.0000000000000000E-002 2517 volume: 8000.0000000000000 2518 maxbin: 999 2519 MOTION filename: ./SiC2-MD.ion_motion 2520 g(r) filename: ./PAIR_DISTRIBUTION 2521 2522 2523 ===== Calculating radial distribution functions ==== 2524 2525 2526 frames used: 10 2527 natoms: 3 2528 nkatoms: 2 2529 atoms: Si C 2530 delr: 1.0000000000000000E-002 2531 volume: 8000.0000000000000 2532 a1: 20.000 0.000 0.000 2533 a2: 0.000 20.000 0.000 2534 a3: 0.000 0.000 20.000 2535 maxbin: 999 2536 MOTION filename: ./SiC2-MD.ion_motion 2537 2538 creating gr filename:./SiSi.gr 2539 creating hist filename:./SiSi.hist 2540 2541 creating gr filename:./SiC.gr 2542 creating hist filename:./SiC.hist 2543 2544 creating gr filename:./CSi.gr 2545 creating hist filename:./CSi.hist 2546 2547 creating gr filename:./CC.gr 2548 creating hist filename:./CC.hist 2549 2550 2551 ===== Calculating velocity auto correlation ==== 2552 2553 2554 frames used: 10 2555 natoms: 3 2556 volume: 8000.0000000000000 2557 time interval (au) : 50.000000000000000 2558 Max time (au) : 450.00000000000000 2559 frequency interval (cm-1): 2759.7647777414327 2560 Max frequency (cm-1) : 13798.823888707164 2561 MOTION filename: ./SiC2-MD.ion_motion 2562 <v*v> filename: ./VEL_CORRELATION 2563 s(k) filename: ./POWER_SPECTRUM 2564 2565 2566 ===== Generating unfolded xyz trajectory from MOTION file ==== 2567 2568 nframes = 10 2569 natoms = 3 2570 2571 MOTION filename : ./SiC2-MD.ion_motion 2572 unfolded xyz filename: ./SiC2-MD.unfolded.xyz 2573 2574 ----------------- 2575 cputime in seconds 2576 prologue : 0.11465597252709969 2577 main loop : 1.1463401307596435 2578 epilogue : 0.33780503273010254 2579 total : 1.5988011360168457 2580 cputime/step: 1.1463401307596434E-002 2581 2582 2583 2584Time spent doing total step percent 2585 total time : 0.159882E+01 0.159882E-01 100.0 % 2586 i/o time : 0.250225E-01 0.250225E-03 1.6 % 2587 FFTs : 0.724858E-01 0.724858E-03 4.5 % 2588 dot products : 0.138746E+00 0.138746E-02 8.7 % 2589 geodesic : 0.395703E-02 0.395703E-04 0.2 % 2590 ffm_dgemm : 0.293289E-01 0.293289E-03 1.8 % 2591 fmf_dgemm : 0.217850E-01 0.217850E-03 1.4 % 2592 m_diagonalize : 0.560284E-04 0.560284E-06 0.0 % 2593 exchange correlation : 0.196332E+00 0.196332E-02 12.3 % 2594 local pseudopotentials : 0.157310E-01 0.157310E-03 1.0 % 2595 non-local pseudopotentials : 0.248096E+00 0.248096E-02 15.5 % 2596 hartree potentials : 0.106137E-02 0.106137E-04 0.1 % 2597 ion-ion interaction : 0.244455E-01 0.244455E-03 1.5 % 2598 structure factors : 0.900203E-01 0.900203E-03 5.6 % 2599 phase factors : 0.220299E-03 0.220299E-05 0.0 % 2600 masking and packing : 0.579191E-01 0.579191E-03 3.6 % 2601 queue fft : 0.356921E+00 0.356921E-02 22.3 % 2602 queue fft (serial) : 0.254242E+00 0.254242E-02 15.9 % 2603 queue fft (message passing): 0.937344E-01 0.937344E-03 5.9 % 2604 >>> JOB COMPLETED AT Wed May 1 13:47:28 2013 <<< 2605 2606 Task times cpu: 1.3s wall: 1.6s 2607 2608 2609 NWChem Input Module 2610 ------------------- 2611 2612 2613 2614 ------ 2615 auto-z 2616 ------ 2617 2618 2619 Geometry "geometry" -> " " 2620 --------------------------------- 2621 2622 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 2623 2624 No. Tag Charge X Y Z 2625 ---- ---------------- ---------- -------------- -------------- -------------- 2626 1 Si 14.0000 0.00000000 0.92307692 0.00000000 2627 2 C 6.0000 1.24000000 -1.07692308 0.00000000 2628 3 C 6.0000 -1.24000000 -1.07692308 0.00000000 2629 2630 Atomic Mass 2631 ----------- 2632 2633 Si 28.000000 2634 C 12.000000 2635 2636 2637 Effective nuclear repulsion energy (a.u.) 85.9079551361 2638 2639 Nuclear Dipole moment (a.u.) 2640 ---------------------------- 2641 X Y Z 2642 ---------------- ---------------- ---------------- 2643 0.0000000000 -0.0000000000 0.0000000000 2644 2645 2646 2647 Z-matrix (autoz) 2648 -------- 2649 2650 Units are Angstrom for bonds and degrees for angles 2651 2652 Type Name I J K L M Value 2653 ----------- -------- ----- ----- ----- ----- ----- ---------- 2654 1 Stretch 1 2 1.24527 2655 2 Stretch 1 3 1.24527 2656 3 Stretch 2 3 1.31236 2657 4 Bend 1 2 3 58.20109 2658 5 Bend 1 3 2 58.20109 2659 6 Bend 2 1 3 63.59783 2660 2661 2662 XYZ format geometry 2663 ------------------- 2664 3 2665 geometry 2666 Si 0.00000000 0.48847131 0.00000000 2667 C 0.65617979 -0.56988319 0.00000000 2668 C -0.65617979 -0.56988319 0.00000000 2669 2670 ============================================================================== 2671 internuclear distances 2672 ------------------------------------------------------------------------------ 2673 center one | center two | atomic units | a.u. 2674 ------------------------------------------------------------------------------ 2675 2 C | 1 Si | 2.35321 | 2.35321 2676 3 C | 1 Si | 2.35321 | 2.35321 2677 3 C | 2 C | 2.48000 | 2.48000 2678 ------------------------------------------------------------------------------ 2679 number of included internuclear distances: 3 2680 ============================================================================== 2681 2682 2683 2684 ============================================================================== 2685 internuclear angles 2686 ------------------------------------------------------------------------------ 2687 center 1 | center 2 | center 3 | degrees 2688 ------------------------------------------------------------------------------ 2689 2 C | 1 Si | 3 C | 63.60 2690 2 C | 1 Si | 3 C | 63.60 2691 3 C | 1 Si | 2 C | 63.60 2692 ------------------------------------------------------------------------------ 2693 number of included internuclear angles: 3 2694 ============================================================================== 2695 2696 2697 2698 >>>> PSPW Parallel Module - Car-Parrinello <<<< 2699 **************************************************** 2700 * * 2701 * Car-Parrinello microcluster calculation * 2702 * * 2703 * [ extended Lagrangian molecular ] * 2704 * [ dynamics simulation ] * 2705 * * 2706 * [ NorthWest Chemistry implementation ] * 2707 * * 2708 * version #5.00 06/01/99 * 2709 * * 2710 * This code was developed by Eric J. Bylaska, * 2711 * and was based upon algorithms and code * 2712 * developed by the group of Prof. John H. Weare * 2713 * * 2714 **************************************************** 2715 >>> JOB STARTED AT Wed May 1 13:47:28 2013 <<< 2716 ================ input data ======================== 2717 2718 input psi filename:./sic2.00.elc 2719 2720 input vpsi filename:./sic2.00.velc 2721 2722 number of processors used: 1 2723 processor grid : 1 x 1 2724 parallel mapping : 2d hilbert 2725 parallel mapping : balanced 2726 parallel io : off 2727 2728 options: 2729 boundary conditions = periodic (version3) 2730 electron spin = restricted 2731 exchange-correlation = LDA (Vosko et al) parameterization 2732 2733 elements involved in the cluster: 2734 1: Si valence charge: 4.0000 lmax= 2 2735 comment : Hamann pseudopotential 2736 pseudpotential type : 0 2737 highest angular component : 2 2738 local potential used : 2 2739 number of non-local projections: 4 2740 cutoff = 1.059 1.286 1.286 2741 2742 2: C valence charge: 4.0000 lmax= 2 2743 comment : Hamann pseudopotential 2744 pseudpotential type : 0 2745 highest angular component : 2 2746 local potential used : 0 2747 number of non-local projections: 8 2748 cutoff = 0.800 0.850 0.850 2749 2750 2751 total charge= 0.000 2752 2753 atomic composition: 2754 Si : 1 C : 2 2755 2756 initial position of ions: 2757 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 2758 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 2759 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 2760 G.C. ( 0.00000 -0.41026 0.00000 ) 2761 C.O.M. ( 0.00000 0.00000 0.00000 ) 2762 2763 initial velocity of ions: 2764 1 Si ( 0.00000 0.00000 0.00000 ) 2765 2 C ( 0.00000 0.00000 0.00000 ) 2766 3 C ( 0.00000 0.00000 0.00000 ) 2767 G.C. ( 0.00000 0.00000 0.00000 ) 2768 C.O.M. ( 0.00000 0.00000 0.00000 ) 2769 number of constraints = 0 ( DOF = 3 ) 2770 2771 number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 2772 number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 2773 2774 supercell: 2775 lattice: a1=< 20.000 0.000 0.000 > 2776 a2=< 0.000 20.000 0.000 > 2777 a3=< 0.000 0.000 20.000 > 2778 reciprocal: b1=< 0.314 0.000 0.000 > 2779 b2=< 0.000 0.314 0.000 > 2780 b3=< 0.000 0.000 0.314 > 2781 volume : 8000.0 2782 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 2783 wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 2784 ewald summation: cut radius= 6.37 and 1 2785 madelung= 1.76011888 2786 2787 technical parameters: 2788 translation constrained 2789 time step= 5.00 ficticious mass= 500.0 2790 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) 2791 maximum iterations = 100 ( 10 inner 10 outer ) 2792 initial kinetic energy: 0.00000E+00 (psi) 0.00000E+00 (ion) 2793 0.00000E+00 (c.o.m.) 2794 after scaling: 0.00000E+00 (psi) 0.00000E+00 (ion) 2795 increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) 2796 2797 Nose-Hoover Simulation - Thermostat Parameters: 2798 thermostats initialized 2799 link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 2800 link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02 2801 2802 2803 Mulliken Analysis Output Generated 2804 2805 2806 2807 ============ Car-Parrinello iteration ============== 2808 >>> ITERATION STARTED AT Wed May 1 13:47:28 2013 <<< 2809 iter. KE+Energy Energy KE_psi KE_ion Temperature 2810 ------------------------------------------------------------------------------------ 2811 10 -0.1374035461E+02 -0.1379255747E+02 0.64944E-03 0.16747E-02 862.43 2812 20 -0.1374044630E+02 -0.1382354419E+02 0.45633E-03 0.13098E-02 596.60 2813 30 -0.1374044070E+02 -0.1385181838E+02 0.50998E-03 0.13518E-02 495.61 2814 40 -0.1374045178E+02 -0.1387876544E+02 0.52029E-03 0.13039E-02 442.20 2815 50 -0.1374044295E+02 -0.1390457754E+02 0.57014E-03 0.13132E-02 409.82 2816 60 -0.1374044982E+02 -0.1392947446E+02 0.56681E-03 0.13033E-02 387.59 2817 70 -0.1374045323E+02 -0.1395352736E+02 0.48541E-03 0.13165E-02 371.92 2818 80 -0.1374044865E+02 -0.1397659399E+02 0.56164E-03 0.13230E-02 360.32 2819 90 -0.1374044840E+02 -0.1399889172E+02 0.55153E-03 0.13157E-02 351.27 2820 100 -0.1374045403E+02 -0.1402039871E+02 0.52052E-03 0.13241E-02 343.98 2821 *** arived at the Maximum iteration. terminated. 2822 >>> ITERATION ENDED AT Wed May 1 13:47:29 2013 <<< 2823 2824 2825 Elapsed time of simulation was 12.094 fs 2826 2827 2828 2829 ============= summary of results ================= 2830 2831 final position of ions: 2832 1 Si ( 0.00041 1.00001 -0.00000 ) - atomic mass= 28.000 2833 2 C ( 1.28844 -1.16336 0.00000 ) - atomic mass= 12.000 2834 3 C ( -1.28940 -1.16999 -0.00000 ) - atomic mass= 12.000 2835 G.C. ( -0.00018 -0.44445 0.00000 ) 2836 C.O.M. ( 0.00000 -0.00000 -0.00000 ) 2837 2838 final velocity of ions: 2839 1 Si ( 0.00000 0.00014 0.00000 ) 2840 2 C ( 0.00008 -0.00016 -0.00000 ) 2841 3 C ( -0.00009 -0.00018 0.00000 ) 2842 G.C. ( -0.00000 -0.00006 -0.00000 ) 2843 C.O.M. ( 0.00000 0.00000 0.00000 ) 2844 number of constraints = 0 ( DOF = 3 ) 2845 2846 number of electrons: spin up= 6.00000 down= 6.00000 (real space) 2847 2848 total energy : -0.1402039871E+02 ( -0.46735E+01/ion) 2849 total orbital energy: -0.5304537261E+01 ( -0.88409E+00/electron) 2850 hartree energy : 0.1885919261E+02 ( 0.31432E+01/electron) 2851 exc-corr energy : -0.4477462727E+01 ( -0.74624E+00/electron) 2852 ion-ion energy : 0.8767262214E+01 ( 0.29224E+01/ion) 2853 2854 Kinetic energy (elc) : 0.5205189924E-03 ( 0.86753E-04/elc) 2855 Kinetic energy (ion) : 0.1324084488E-02 ( 0.44136E-03/ion) 2856 thermostat energy (elc) : -0.3050780071E-03 ( -0.50846E-04/elc) 2857 thermostat energy (ion) : 0.2784051586E+00 ( 0.92802E-01/ion) 2858 2859 final kinetic energy: 0.52052E-03 (psi) 0.13241E-02 (ion) 2860 0.54453E-30 (c.o.m.) 2861 Temperature : 0.0 K (elc) 2862 Temperature : 344.0 K (ion) 2863 : 0.0 K (c.o.m.) 2864 2865 Vaverage Eaverage : -0.1412521554E+02 -0.6955561061E+01 2866 Vvariance Evariance: 0.6189824741E-01 0.4838245275E+02 2867 Cv - f*kb/(2*nion) : 0.5506494120E-01 2868 2869 orbital energies: 2870 -0.1602921E+00 ( -4.362eV) 2871 -0.2952790E+00 ( -8.035eV) 2872 -0.3945562E+00 ( -10.737eV) 2873 -0.3994723E+00 ( -10.870eV) 2874 -0.5050913E+00 ( -13.744eV) 2875 -0.8975778E+00 ( -24.425eV) 2876 2877 Total PSPW energy : -0.1402039871E+02 2878 2879 2880=== Spin Contamination === 2881 2882 <Sexact^2> = 0.0000000000000000 2883 <S^2> = 0.0000000000000000 2884 2885 2886 2887== Center of Charge == 2888 2889spin up ( -0.0155, -0.4000, 0.0000 ) 2890spin down ( -0.0155, -0.4000, 0.0000 ) 2891 total ( -0.0155, -0.4000, 0.0000 ) 2892ionic ( -0.0002, -0.4444, 0.0000 ) 2893crystal ( 0.0086, 0.1287, 0.0000 ) 2894 2895 2896== Crystal Dipole == 2897 2898mu = ( 0.2897, 6.3442, -0.0000 ) au 2899|mu| = 6.3508 au, 16.1413 Debye 2900 2901 2902== Molecular Dipole wrt Center of Mass == 2903 2904mu = ( 0.1843, -0.5336, -0.0000 ) au 2905|mu| = 0.5645 au, 1.4348 Debye 2906 2907 output psi filename:./sic2.01.elc 2908 2909 output vpsi filename:./sic2.01.velc 2910 2911 ================================ 2912 ==== CPMD Property Analysis ==== 2913 ================================ 2914 2915 CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. 2916 nwpw 2917 cpmd_properties off 2918 end 2919 2920 2921 ===== Calculating pair distribution function ==== 2922 2923 2924 frames used: 20 2925 natoms: 3 2926 delr: 1.0000000000000000E-002 2927 volume: 8000.0000000000000 2928 maxbin: 999 2929 MOTION filename: ./SiC2-MD.ion_motion 2930 g(r) filename: ./PAIR_DISTRIBUTION 2931 2932 2933 ===== Calculating radial distribution functions ==== 2934 2935 2936 frames used: 20 2937 natoms: 3 2938 nkatoms: 2 2939 atoms: Si C 2940 delr: 1.0000000000000000E-002 2941 volume: 8000.0000000000000 2942 a1: 20.000 0.000 0.000 2943 a2: 0.000 20.000 0.000 2944 a3: 0.000 0.000 20.000 2945 maxbin: 999 2946 MOTION filename: ./SiC2-MD.ion_motion 2947 2948 creating gr filename:./SiSi.gr 2949 creating hist filename:./SiSi.hist 2950 2951 creating gr filename:./SiC.gr 2952 creating hist filename:./SiC.hist 2953 2954 creating gr filename:./CSi.gr 2955 creating hist filename:./CSi.hist 2956 2957 creating gr filename:./CC.gr 2958 creating hist filename:./CC.hist 2959 2960 2961 ===== Calculating velocity auto correlation ==== 2962 2963 2964 frames used: 20 2965 natoms: 3 2966 volume: 8000.0000000000000 2967 time interval (au) : 50.000000000000000 2968 Max time (au) : 950.00000000000000 2969 frequency interval (cm-1): 1379.8823888707163 2970 Max frequency (cm-1) : 13798.823888707164 2971 MOTION filename: ./SiC2-MD.ion_motion 2972 <v*v> filename: ./VEL_CORRELATION 2973 s(k) filename: ./POWER_SPECTRUM 2974 2975 2976 ===== Generating unfolded xyz trajectory from MOTION file ==== 2977 2978 nframes = 20 2979 natoms = 3 2980 2981 MOTION filename : ./SiC2-MD.ion_motion 2982 unfolded xyz filename: ./SiC2-MD.unfolded.xyz 2983 2984 ----------------- 2985 cputime in seconds 2986 prologue : 0.12289190292358398 2987 main loop : 1.2040700912475586 2988 epilogue : 6.5356016159057617E-002 2989 total : 1.3923180103302002 2990 cputime/step: 1.2040700912475586E-002 2991 2992 2993 2994Time spent doing total step percent 2995 total time : 0.139234E+01 0.139234E-01 100.0 % 2996 i/o time : 0.175691E-01 0.175691E-03 1.3 % 2997 FFTs : 0.767652E-01 0.767652E-03 5.5 % 2998 dot products : 0.147966E+00 0.147966E-02 10.6 % 2999 geodesic : 0.396514E-02 0.396514E-04 0.3 % 3000 ffm_dgemm : 0.304628E-01 0.304628E-03 2.2 % 3001 fmf_dgemm : 0.224609E-01 0.224609E-03 1.6 % 3002 m_diagonalize : 0.488758E-04 0.488758E-06 0.0 % 3003 exchange correlation : 0.205876E+00 0.205876E-02 14.8 % 3004 local pseudopotentials : 0.166408E-01 0.166408E-03 1.2 % 3005 non-local pseudopotentials : 0.261980E+00 0.261980E-02 18.8 % 3006 hartree potentials : 0.112550E-02 0.112550E-04 0.1 % 3007 ion-ion interaction : 0.255313E-01 0.255313E-03 1.8 % 3008 structure factors : 0.932418E-01 0.932418E-03 6.7 % 3009 phase factors : 0.236034E-03 0.236034E-05 0.0 % 3010 masking and packing : 0.610618E-01 0.610618E-03 4.4 % 3011 queue fft : 0.371520E+00 0.371520E-02 26.7 % 3012 queue fft (serial) : 0.264217E+00 0.264217E-02 19.0 % 3013 queue fft (message passing): 0.978139E-01 0.978139E-03 7.0 % 3014 >>> JOB COMPLETED AT Wed May 1 13:47:29 2013 <<< 3015 3016 Task times cpu: 1.4s wall: 1.4s 3017 3018 3019 NWChem Input Module 3020 ------------------- 3021 3022 3023 >>>> PSPW Parallel Module - Car-Parrinello <<<< 3024 **************************************************** 3025 * * 3026 * Car-Parrinello microcluster calculation * 3027 * * 3028 * [ extended Lagrangian molecular ] * 3029 * [ dynamics simulation ] * 3030 * * 3031 * [ NorthWest Chemistry implementation ] * 3032 * * 3033 * version #5.00 06/01/99 * 3034 * * 3035 * This code was developed by Eric J. Bylaska, * 3036 * and was based upon algorithms and code * 3037 * developed by the group of Prof. John H. Weare * 3038 * * 3039 **************************************************** 3040 >>> JOB STARTED AT Wed May 1 13:47:29 2013 <<< 3041 ================ input data ======================== 3042 3043 input psi filename:./sic2.00.elc 3044 3045 input vpsi filename:./sic2.00.velc 3046 3047 Fixed ion positions: 2 3048 3049 3050 number of processors used: 1 3051 processor grid : 1 x 1 3052 parallel mapping : 2d hilbert 3053 parallel mapping : balanced 3054 parallel io : off 3055 3056 options: 3057 boundary conditions = periodic (version3) 3058 electron spin = restricted 3059 exchange-correlation = LDA (Vosko et al) parameterization 3060 3061 elements involved in the cluster: 3062 1: Si valence charge: 4.0000 lmax= 2 3063 comment : Hamann pseudopotential 3064 pseudpotential type : 0 3065 highest angular component : 2 3066 local potential used : 2 3067 number of non-local projections: 4 3068 cutoff = 1.059 1.286 1.286 3069 3070 2: C valence charge: 4.0000 lmax= 2 3071 comment : Hamann pseudopotential 3072 pseudpotential type : 0 3073 highest angular component : 2 3074 local potential used : 0 3075 number of non-local projections: 8 3076 cutoff = 0.800 0.850 0.850 3077 3078 3079 total charge= 0.000 3080 3081 atomic composition: 3082 Si : 1 C : 2 3083 3084 initial position of ions: 3085 1 Si ( 0.00041 1.00001 -0.00000 ) - atomic mass= 28.000 3086 2 C ( 1.28844 -1.16336 0.00000 ) - atomic mass= 12.000 - fixed 3087 3 C ( -1.28940 -1.16999 -0.00000 ) - atomic mass= 12.000 3088 G.C. ( -0.00018 -0.44445 0.00000 ) 3089 C.O.M. ( 0.00000 -0.00000 -0.00000 ) 3090 3091 initial velocity of ions: 3092 1 Si ( 0.00002 0.00011 0.00000 ) 3093 2 C ( 0.00000 0.00000 0.00000 ) 3094 3 C ( -0.00007 -0.00021 -0.00000 ) 3095 G.C. ( -0.00002 -0.00004 0.00000 ) 3096 C.O.M. ( -0.00000 0.00001 0.00000 ) 3097 number of constraints = 3 ( DOF = 1 ) 3098 3099 number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 3100 number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 3101 3102 supercell: 3103 lattice: a1=< 20.000 0.000 0.000 > 3104 a2=< 0.000 20.000 0.000 > 3105 a3=< 0.000 0.000 20.000 > 3106 reciprocal: b1=< 0.314 0.000 0.000 > 3107 b2=< 0.000 0.314 0.000 > 3108 b3=< 0.000 0.000 0.314 > 3109 volume : 8000.0 3110 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 3111 wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 3112 ewald summation: cut radius= 6.37 and 1 3113 madelung= 1.76011888 3114 3115 technical parameters: 3116 translation constrained 3117 time step= 5.00 ficticious mass= 500.0 3118 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) 3119 maximum iterations = 100 ( 10 inner 10 outer ) 3120 initial kinetic energy: 0.00000E+00 (psi) 0.95436E-03 (ion) 3121 0.85321E-04 (c.o.m.) 3122 after scaling: 0.00000E+00 (psi) 0.84935E-03 (ion) 3123 increased energy: 0.00000E+00 (psi) -0.10501E-03 (ion) 3124 3125 Nose-Hoover Simulation - Thermostat Parameters: 3126 thermostats resused 3127 link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 3128 link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.173E+03 Er0= 0.472E-03 3129 3130 3131 Mulliken Analysis Output Generated 3132 3133 3134 3135 ============ Car-Parrinello iteration ============== 3136 >>> ITERATION STARTED AT Wed May 1 13:47:29 2013 <<< 3137 iter. KE+Energy Energy KE_psi KE_ion Temperature 3138 ------------------------------------------------------------------------------------ 3139 10 -0.1382673154E+02 -0.1400799177E+02 0.43829E-03 0.40213E-03 240.57 3140 20 -0.1382749815E+02 -0.1402876521E+02 0.23662E-03 0.50721E-03 266.98 3141 30 -0.1382833057E+02 -0.1404468389E+02 0.16853E-03 0.53482E-03 288.09 3142 40 -0.1382920183E+02 -0.1405837693E+02 0.14127E-03 0.53339E-03 300.26 3143 50 -0.1383008454E+02 -0.1407075270E+02 0.13484E-03 0.52528E-03 306.90 3144 60 -0.1383096151E+02 -0.1408223582E+02 0.14857E-03 0.51785E-03 310.53 3145 70 -0.1383182073E+02 -0.1409305010E+02 0.20720E-03 0.51302E-03 312.60 3146 80 -0.1383264770E+02 -0.1410327186E+02 0.42902E-03 0.50847E-03 313.84 3147 90 -0.1383343699E+02 -0.1411269140E+02 0.51459E-03 0.48846E-03 314.02 3148 100 -0.1383419284E+02 -0.1412140499E+02 0.54067E-03 0.46694E-03 312.61 3149 *** arived at the Maximum iteration. terminated. 3150 >>> ITERATION ENDED AT Wed May 1 13:47:31 2013 <<< 3151 3152 3153 Elapsed time of simulation was 12.094 fs 3154 3155 3156 3157 ============= summary of results ================= 3158 3159 final position of ions: 3160 1 Si ( 0.00720 1.04088 -0.00000 ) - atomic mass= 28.000 3161 2 C ( 1.29281 -1.17809 0.00000 ) - atomic mass= 12.000 - fixed 3162 3 C ( -1.30960 -1.25063 0.00000 ) - atomic mass= 12.000 3163 G.C. ( -0.00320 -0.46261 0.00000 ) 3164 C.O.M. ( 0.00000 -0.00000 -0.00000 ) 3165 3166 final velocity of ions: 3167 1 Si ( 0.00001 0.00008 0.00000 ) 3168 2 C ( 0.00001 -0.00002 -0.00000 ) 3169 3 C ( -0.00004 -0.00016 -0.00000 ) 3170 G.C. ( -0.00001 -0.00003 -0.00000 ) 3171 C.O.M. ( 0.00000 0.00000 0.00000 ) 3172 number of constraints = 3 ( DOF = 1 ) 3173 3174 number of electrons: spin up= 6.00000 down= 6.00000 (real space) 3175 3176 total energy : -0.1412140499E+02 ( -0.47071E+01/ion) 3177 total orbital energy: -0.5230244123E+01 ( -0.87171E+00/electron) 3178 hartree energy : 0.1856497343E+02 ( 0.30942E+01/electron) 3179 exc-corr energy : -0.4437491054E+01 ( -0.73958E+00/electron) 3180 ion-ion energy : 0.8310474649E+01 ( 0.27702E+01/ion) 3181 3182 Kinetic energy (elc) : 0.5406682704E-03 ( 0.90111E-04/elc) 3183 Kinetic energy (ion) : 0.4669362013E-03 ( 0.15565E-03/ion) 3184 thermostat energy (elc) : 0.1015111738E+00 ( 0.16919E-01/elc) 3185 thermostat energy (ion) : 0.1846933746E+00 ( 0.61564E-01/ion) 3186 3187 final kinetic energy: 0.54067E-03 (psi) 0.46694E-03 (ion) 3188 0.51354E-30 (c.o.m.) 3189 Temperature : 0.0 K (elc) 3190 Temperature : 312.6 K (ion) 3191 : 0.0 K (c.o.m.) 3192 3193 Vaverage Eaverage : -0.1410758452E+02 -0.4690508917E+01 3194 Vvariance Evariance: 0.4230457178E-01 0.4400216357E+02 3195 Cv - f*kb/(2*nion) : 0.4556508569E-01 3196 3197 orbital energies: 3198 -0.1647796E+00 ( -4.484eV) 3199 -0.2884721E+00 ( -7.850eV) 3200 -0.3810938E+00 ( -10.370eV) 3201 -0.3963733E+00 ( -10.786eV) 3202 -0.4985569E+00 ( -13.567eV) 3203 -0.8858464E+00 ( -24.105eV) 3204 3205 Total PSPW energy : -0.1412140499E+02 3206 3207 3208=== Spin Contamination === 3209 3210 <Sexact^2> = 0.0000000000000000 3211 <S^2> = 0.0000000000000000 3212 3213 3214 3215== Center of Charge == 3216 3217spin up ( -0.0253, -0.4288, 0.0000 ) 3218spin down ( -0.0253, -0.4288, 0.0000 ) 3219 total ( -0.0253, -0.4288, 0.0000 ) 3220ionic ( -0.0032, -0.4626, 0.0000 ) 3221crystal ( 0.0176, 0.1408, 0.0000 ) 3222 3223 3224== Crystal Dipole == 3225 3226mu = ( 0.5150, 6.8354, -0.0000 ) au 3227|mu| = 6.8548 au, 17.4222 Debye 3228 3229 3230== Molecular Dipole wrt Center of Mass == 3231 3232mu = ( 0.2654, -0.4056, -0.0000 ) au 3233|mu| = 0.4847 au, 1.2319 Debye 3234 3235 output psi filename:./sic2.01.elc 3236 3237 output vpsi filename:./sic2.01.velc 3238 3239 ================================ 3240 ==== CPMD Property Analysis ==== 3241 ================================ 3242 3243 CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. 3244 nwpw 3245 cpmd_properties off 3246 end 3247 3248 3249 ===== Calculating pair distribution function ==== 3250 3251 3252 frames used: 30 3253 natoms: 3 3254 delr: 1.0000000000000000E-002 3255 volume: 8000.0000000000000 3256 maxbin: 999 3257 MOTION filename: ./SiC2-MD.ion_motion 3258 g(r) filename: ./PAIR_DISTRIBUTION 3259 3260 3261 ===== Calculating radial distribution functions ==== 3262 3263 3264 frames used: 30 3265 natoms: 3 3266 nkatoms: 2 3267 atoms: Si C 3268 delr: 1.0000000000000000E-002 3269 volume: 8000.0000000000000 3270 a1: 20.000 0.000 0.000 3271 a2: 0.000 20.000 0.000 3272 a3: 0.000 0.000 20.000 3273 maxbin: 999 3274 MOTION filename: ./SiC2-MD.ion_motion 3275 3276 creating gr filename:./SiSi.gr 3277 creating hist filename:./SiSi.hist 3278 3279 creating gr filename:./SiC.gr 3280 creating hist filename:./SiC.hist 3281 3282 creating gr filename:./CSi.gr 3283 creating hist filename:./CSi.hist 3284 3285 creating gr filename:./CC.gr 3286 creating hist filename:./CC.hist 3287 3288 3289 ===== Calculating velocity auto correlation ==== 3290 3291 3292 frames used: 30 3293 natoms: 3 3294 volume: 8000.0000000000000 3295 time interval (au) : 50.000000000000000 3296 Max time (au) : 1450.0000000000000 3297 frequency interval (cm-1): 919.92159258047752 3298 Max frequency (cm-1) : 13798.823888707164 3299 MOTION filename: ./SiC2-MD.ion_motion 3300 <v*v> filename: ./VEL_CORRELATION 3301 s(k) filename: ./POWER_SPECTRUM 3302 3303 3304 ===== Generating unfolded xyz trajectory from MOTION file ==== 3305 3306 nframes = 30 3307 natoms = 3 3308 3309 MOTION filename : ./SiC2-MD.ion_motion 3310 unfolded xyz filename: ./SiC2-MD.unfolded.xyz 3311 3312 ----------------- 3313 cputime in seconds 3314 prologue : 0.12556600670678719 3315 main loop : 1.2170581807626952 3316 epilogue : 7.6890945434570313E-002 3317 total : 1.4195151329040527 3318 cputime/step: 1.2170581807626953E-002 3319 3320 3321 3322Time spent doing total step percent 3323 total time : 0.141954E+01 0.141954E-01 100.0 % 3324 i/o time : 0.184641E-01 0.184641E-03 1.3 % 3325 FFTs : 0.766865E-01 0.766865E-03 5.4 % 3326 dot products : 0.149212E+00 0.149212E-02 10.5 % 3327 geodesic : 0.413775E-02 0.413775E-04 0.3 % 3328 ffm_dgemm : 0.308113E-01 0.308113E-03 2.2 % 3329 fmf_dgemm : 0.229840E-01 0.229840E-03 1.6 % 3330 m_diagonalize : 0.522137E-04 0.522137E-06 0.0 % 3331 exchange correlation : 0.205737E+00 0.205737E-02 14.5 % 3332 local pseudopotentials : 0.165695E-01 0.165695E-03 1.2 % 3333 non-local pseudopotentials : 0.271422E+00 0.271422E-02 19.1 % 3334 hartree potentials : 0.113313E-02 0.113313E-04 0.1 % 3335 ion-ion interaction : 0.258095E-01 0.258095E-03 1.8 % 3336 structure factors : 0.940925E-01 0.940925E-03 6.6 % 3337 phase factors : 0.254154E-03 0.254154E-05 0.0 % 3338 masking and packing : 0.618409E-01 0.618409E-03 4.4 % 3339 queue fft : 0.373112E+00 0.373112E-02 26.3 % 3340 queue fft (serial) : 0.265415E+00 0.265415E-02 18.7 % 3341 queue fft (message passing): 0.982769E-01 0.982769E-03 6.9 % 3342 >>> JOB COMPLETED AT Wed May 1 13:47:31 2013 <<< 3343 3344 Task times cpu: 1.4s wall: 1.4s 3345 3346 3347 NWChem Input Module 3348 ------------------- 3349 3350 3351 >>>> PSPW Parallel Module - Car-Parrinello <<<< 3352 **************************************************** 3353 * * 3354 * Car-Parrinello microcluster calculation * 3355 * * 3356 * [ extended Lagrangian molecular ] * 3357 * [ dynamics simulation ] * 3358 * * 3359 * [ NorthWest Chemistry implementation ] * 3360 * * 3361 * version #5.00 06/01/99 * 3362 * * 3363 * This code was developed by Eric J. Bylaska, * 3364 * and was based upon algorithms and code * 3365 * developed by the group of Prof. John H. Weare * 3366 * * 3367 **************************************************** 3368 >>> JOB STARTED AT Wed May 1 13:47:31 2013 <<< 3369 ================ input data ======================== 3370 3371 input psi filename:./sic2.00.elc 3372 3373 input vpsi filename:./sic2.00.velc 3374 Molecular Constraint File:./SHAKE 3375 3376Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 2.600 ) 3377 3378 number of processors used: 1 3379 processor grid : 1 x 1 3380 parallel mapping : 2d hilbert 3381 parallel mapping : balanced 3382 parallel io : off 3383 3384 options: 3385 boundary conditions = periodic (version3) 3386 electron spin = restricted 3387 exchange-correlation = LDA (Vosko et al) parameterization 3388 3389 elements involved in the cluster: 3390 1: Si valence charge: 4.0000 lmax= 2 3391 comment : Hamann pseudopotential 3392 pseudpotential type : 0 3393 highest angular component : 2 3394 local potential used : 2 3395 number of non-local projections: 4 3396 cutoff = 1.059 1.286 1.286 3397 3398 2: C valence charge: 4.0000 lmax= 2 3399 comment : Hamann pseudopotential 3400 pseudpotential type : 0 3401 highest angular component : 2 3402 local potential used : 0 3403 number of non-local projections: 8 3404 cutoff = 0.800 0.850 0.850 3405 3406 3407 total charge= 0.000 3408 3409 atomic composition: 3410 Si : 1 C : 2 3411 3412 initial position of ions: 3413 1 Si ( 0.00720 1.04088 -0.00000 ) - atomic mass= 28.000 3414 2 C ( 1.29281 -1.17809 0.00000 ) - atomic mass= 12.000 3415 3 C ( -1.30960 -1.25063 0.00000 ) - atomic mass= 12.000 3416 G.C. ( -0.00320 -0.46261 0.00000 ) 3417 C.O.M. ( 0.00000 -0.00000 -0.00000 ) 3418 3419 initial velocity of ions: 3420 1 Si ( 0.00001 0.00008 0.00000 ) 3421 2 C ( 0.00001 -0.00002 -0.00000 ) 3422 3 C ( -0.00004 -0.00016 -0.00000 ) 3423 G.C. ( -0.00001 -0.00003 -0.00000 ) 3424 C.O.M. ( -0.00000 0.00000 -0.00000 ) 3425 number of constraints = 1 ( DOF = 2 ) 3426 3427 number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 3428 number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 3429 3430 supercell: 3431 lattice: a1=< 20.000 0.000 0.000 > 3432 a2=< 0.000 20.000 0.000 > 3433 a3=< 0.000 0.000 20.000 > 3434 reciprocal: b1=< 0.314 0.000 0.000 > 3435 b2=< 0.000 0.314 0.000 > 3436 b3=< 0.000 0.000 0.314 > 3437 volume : 8000.0 3438 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 3439 wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 3440 ewald summation: cut radius= 6.37 and 1 3441 madelung= 1.76011888 3442 3443 technical parameters: 3444 translation constrained 3445 time step= 5.00 ficticious mass= 500.0 3446 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) 3447 maximum iterations = 100 ( 10 inner 10 outer ) 3448 initial kinetic energy: 0.00000E+00 (psi) 0.46694E-03 (ion) 3449 0.51354E-30 (c.o.m.) 3450 after scaling: 0.00000E+00 (psi) 0.46694E-03 (ion) 3451 increased energy: 0.00000E+00 (psi) -0.10842E-18 (ion) 3452 3453 Nose-Hoover Simulation - Thermostat Parameters: 3454 thermostats resused 3455 link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 3456 link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.122E+03 Er0= 0.944E-03 3457 3458 3459 Mulliken Analysis Output Generated 3460 3461 3462 3463 ============ Car-Parrinello iteration ============== 3464 >>> ITERATION STARTED AT Wed May 1 13:47:31 2013 <<< 3465 iter. KE+Energy Energy KE_psi KE_ion Temperature 3466 ------------------------------------------------------------------------------------ 3467 10 -0.1295868560E+02 -0.1406693940E+02 0.62850E-03 0.19291E-05 2792.11 3468 20 -0.1295864066E+02 -0.1409870928E+02 0.32957E-03 0.24489E-05 1463.02 3469 30 -0.1295865385E+02 -0.1411631181E+02 0.20661E-03 0.10126E-04 991.52 3470 40 -0.1295846446E+02 -0.1412716903E+02 0.14274E-03 0.93145E-05 750.44 3471 50 -0.1295848507E+02 -0.1413443128E+02 0.10638E-03 0.15162E-04 604.06 3472 60 -0.1295848825E+02 -0.1413969512E+02 0.84797E-04 0.23439E-04 506.04 3473 70 -0.1295849039E+02 -0.1414386840E+02 0.72991E-04 0.35600E-04 436.09 3474 80 -0.1295849222E+02 -0.1414752974E+02 0.69737E-04 0.54511E-04 384.02 3475 90 -0.1295849426E+02 -0.1415110375E+02 0.78485E-04 0.86122E-04 344.26 3476 100 -0.1295849691E+02 -0.1415497256E+02 0.11834E-03 0.14364E-03 313.76 3477 *** arived at the Maximum iteration. terminated. 3478 >>> ITERATION ENDED AT Wed May 1 13:47:32 2013 <<< 3479 3480 3481 Elapsed time of simulation was 12.094 fs 3482 3483 3484 3485 ============= summary of results ================= 3486 3487 final position of ions: 3488 1 Si ( 0.00604 1.05646 -0.00000 ) - atomic mass= 28.000 3489 2 C ( 1.30120 -1.19800 0.00000 ) - atomic mass= 12.000 3490 3 C ( -1.31530 -1.26708 0.00000 ) - atomic mass= 12.000 3491 G.C. ( -0.00269 -0.46954 0.00000 ) 3492 C.O.M. ( 0.00000 -0.00000 -0.00000 ) 3493 3494 final velocity of ions: 3495 1 Si ( 0.00002 0.00003 -0.00000 ) 3496 2 C ( -0.00001 0.00001 -0.00000 ) 3497 3 C ( -0.00004 -0.00009 0.00000 ) 3498 G.C. ( -0.00001 -0.00001 0.00000 ) 3499 C.O.M. ( -0.00000 -0.00000 -0.00000 ) 3500 number of constraints = 1 ( DOF = 2 ) 3501 3502 number of electrons: spin up= 6.00000 down= 6.00000 (real space) 3503 3504 total energy : -0.1415497256E+02 ( -0.47183E+01/ion) 3505 total orbital energy: -0.5169195173E+01 ( -0.86153E+00/electron) 3506 hartree energy : 0.1847071003E+02 ( 0.30785E+01/electron) 3507 exc-corr energy : -0.4423187002E+01 ( -0.73720E+00/electron) 3508 ion-ion energy : 0.8126115622E+01 ( 0.27087E+01/ion) 3509 3510 Kinetic energy (elc) : 0.1183384706E-03 ( 0.19723E-04/elc) 3511 Kinetic energy (ion) : 0.1436436785E-03 ( 0.47881E-04/ion) 3512 thermostat energy (elc) : 0.3483040390E+00 ( 0.58051E-01/elc) 3513 thermostat energy (ion) : 0.8479096371E+00 ( 0.28264E+00/ion) 3514 3515 final kinetic energy: 0.11834E-03 (psi) 0.14364E-03 (ion) 3516 0.92337E-29 (c.o.m.) 3517 Temperature : 0.0 K (elc) 3518 Temperature : 313.8 K (ion) 3519 : 0.0 K (c.o.m.) 3520 3521 Vaverage Eaverage : -0.1411270665E+02 -0.3531962748E+01 3522 Vvariance Evariance: 0.3197704375E-01 0.3742445417E+02 3523 Cv - f*kb/(2*nion) : 0.3418928322E-01 3524 3525 orbital energies: 3526 -0.1675325E+00 ( -4.559eV) 3527 -0.2838292E+00 ( -7.723eV) 3528 -0.3724094E+00 ( -10.134eV) 3529 -0.3940494E+00 ( -10.723eV) 3530 -0.4919696E+00 ( -13.387eV) 3531 -0.8748075E+00 ( -23.805eV) 3532 3533 Total PSPW energy : -0.1415497256E+02 3534 3535 3536=== Spin Contamination === 3537 3538 <Sexact^2> = 0.0000000000000000 3539 <S^2> = 0.0000000000000000 3540 3541 3542 3543== Center of Charge == 3544 3545spin up ( -0.0202, -0.4360, -0.0000 ) 3546spin down ( -0.0202, -0.4360, -0.0000 ) 3547 total ( -0.0202, -0.4360, -0.0000 ) 3548ionic ( -0.0027, -0.4695, 0.0000 ) 3549crystal ( 0.0094, 0.1785, 0.0000 ) 3550 3551 3552== Crystal Dipole == 3553 3554mu = ( 0.3552, 7.3740, 0.0000 ) au 3555|mu| = 7.3825 au, 18.7634 Debye 3556 3557 3558== Molecular Dipole wrt Center of Mass == 3559 3560mu = ( 0.2105, -0.4030, 0.0000 ) au 3561|mu| = 0.4547 au, 1.1556 Debye 3562 3563 output psi filename:./sic2.01.elc 3564 3565 output vpsi filename:./sic2.01.velc 3566 3567 ================================ 3568 ==== CPMD Property Analysis ==== 3569 ================================ 3570 3571 CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. 3572 nwpw 3573 cpmd_properties off 3574 end 3575 3576 3577 ===== Calculating pair distribution function ==== 3578 3579 3580 frames used: 40 3581 natoms: 3 3582 delr: 1.0000000000000000E-002 3583 volume: 8000.0000000000000 3584 maxbin: 999 3585 MOTION filename: ./SiC2-MD.ion_motion 3586 g(r) filename: ./PAIR_DISTRIBUTION 3587 3588 3589 ===== Calculating radial distribution functions ==== 3590 3591 3592 frames used: 40 3593 natoms: 3 3594 nkatoms: 2 3595 atoms: Si C 3596 delr: 1.0000000000000000E-002 3597 volume: 8000.0000000000000 3598 a1: 20.000 0.000 0.000 3599 a2: 0.000 20.000 0.000 3600 a3: 0.000 0.000 20.000 3601 maxbin: 999 3602 MOTION filename: ./SiC2-MD.ion_motion 3603 3604 creating gr filename:./SiSi.gr 3605 creating hist filename:./SiSi.hist 3606 3607 creating gr filename:./SiC.gr 3608 creating hist filename:./SiC.hist 3609 3610 creating gr filename:./CSi.gr 3611 creating hist filename:./CSi.hist 3612 3613 creating gr filename:./CC.gr 3614 creating hist filename:./CC.hist 3615 3616 3617 ===== Calculating velocity auto correlation ==== 3618 3619 3620 frames used: 40 3621 natoms: 3 3622 volume: 8000.0000000000000 3623 time interval (au) : 50.000000000000000 3624 Max time (au) : 1950.0000000000000 3625 frequency interval (cm-1): 689.94119443535817 3626 Max frequency (cm-1) : 13798.823888707164 3627 MOTION filename: ./SiC2-MD.ion_motion 3628 <v*v> filename: ./VEL_CORRELATION 3629 s(k) filename: ./POWER_SPECTRUM 3630 3631 3632 ===== Generating unfolded xyz trajectory from MOTION file ==== 3633 3634 nframes = 40 3635 natoms = 3 3636 3637 MOTION filename : ./SiC2-MD.ion_motion 3638 unfolded xyz filename: ./SiC2-MD.unfolded.xyz 3639 3640 ----------------- 3641 cputime in seconds 3642 prologue : 0.12322712044580086 3643 main loop : 1.2130060185922851 3644 epilogue : 6.8956851959228516E-002 3645 total : 1.4051899909973145 3646 cputime/step: 1.2130060185922852E-002 3647 3648 3649 3650Time spent doing total step percent 3651 total time : 0.140521E+01 0.140521E-01 100.0 % 3652 i/o time : 0.173988E-01 0.173988E-03 1.2 % 3653 FFTs : 0.760173E-01 0.760173E-03 5.4 % 3654 dot products : 0.149542E+00 0.149542E-02 10.6 % 3655 geodesic : 0.420475E-02 0.420475E-04 0.3 % 3656 ffm_dgemm : 0.308795E-01 0.308795E-03 2.2 % 3657 fmf_dgemm : 0.228422E-01 0.228422E-03 1.6 % 3658 m_diagonalize : 0.529289E-04 0.529289E-06 0.0 % 3659 exchange correlation : 0.205884E+00 0.205884E-02 14.7 % 3660 local pseudopotentials : 0.163535E-01 0.163535E-03 1.2 % 3661 non-local pseudopotentials : 0.263568E+00 0.263568E-02 18.8 % 3662 hartree potentials : 0.111574E-02 0.111574E-04 0.1 % 3663 ion-ion interaction : 0.260737E-01 0.260737E-03 1.9 % 3664 structure factors : 0.958575E-01 0.958575E-03 6.8 % 3665 phase factors : 0.230551E-03 0.230551E-05 0.0 % 3666 masking and packing : 0.622023E-01 0.622023E-03 4.4 % 3667 queue fft : 0.373421E+00 0.373421E-02 26.6 % 3668 queue fft (serial) : 0.265585E+00 0.265585E-02 18.9 % 3669 queue fft (message passing): 0.984272E-01 0.984272E-03 7.0 % 3670 >>> JOB COMPLETED AT Wed May 1 13:47:32 2013 <<< 3671 3672 Task times cpu: 1.4s wall: 1.4s 3673 3674 3675 NWChem Input Module 3676 ------------------- 3677 3678 3679 >>>> PSPW Parallel Module - Car-Parrinello <<<< 3680 **************************************************** 3681 * * 3682 * Car-Parrinello microcluster calculation * 3683 * * 3684 * [ extended Lagrangian molecular ] * 3685 * [ dynamics simulation ] * 3686 * * 3687 * [ NorthWest Chemistry implementation ] * 3688 * * 3689 * version #5.00 06/01/99 * 3690 * * 3691 * This code was developed by Eric J. Bylaska, * 3692 * and was based upon algorithms and code * 3693 * developed by the group of Prof. John H. Weare * 3694 * * 3695 **************************************************** 3696 >>> JOB STARTED AT Wed May 1 13:47:32 2013 <<< 3697 ================ input data ======================== 3698 3699 input psi filename:./sic2.00.elc 3700 3701 input vpsi filename:./sic2.00.velc 3702 Molecular Constraint File:./SHAKE 3703 3704Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 3.000 ) 3705 3706 number of processors used: 1 3707 processor grid : 1 x 1 3708 parallel mapping : 2d hilbert 3709 parallel mapping : balanced 3710 parallel io : off 3711 3712 options: 3713 boundary conditions = periodic (version3) 3714 electron spin = restricted 3715 exchange-correlation = LDA (Vosko et al) parameterization 3716 3717 elements involved in the cluster: 3718 1: Si valence charge: 4.0000 lmax= 2 3719 comment : Hamann pseudopotential 3720 pseudpotential type : 0 3721 highest angular component : 2 3722 local potential used : 2 3723 number of non-local projections: 4 3724 cutoff = 1.059 1.286 1.286 3725 3726 2: C valence charge: 4.0000 lmax= 2 3727 comment : Hamann pseudopotential 3728 pseudpotential type : 0 3729 highest angular component : 2 3730 local potential used : 0 3731 number of non-local projections: 8 3732 cutoff = 0.800 0.850 0.850 3733 3734 3735 total charge= 0.000 3736 3737 atomic composition: 3738 Si : 1 C : 2 3739 3740 initial position of ions: 3741 1 Si ( 0.00604 1.05646 -0.00000 ) - atomic mass= 28.000 3742 2 C ( 1.30120 -1.19800 0.00000 ) - atomic mass= 12.000 3743 3 C ( -1.31530 -1.26708 0.00000 ) - atomic mass= 12.000 3744 G.C. ( -0.00269 -0.46954 0.00000 ) 3745 C.O.M. ( 0.00000 -0.00000 -0.00000 ) 3746 3747 initial velocity of ions: 3748 1 Si ( 0.00002 0.00003 -0.00000 ) 3749 2 C ( -0.00001 0.00001 -0.00000 ) 3750 3 C ( -0.00004 -0.00009 0.00000 ) 3751 G.C. ( -0.00001 -0.00001 0.00000 ) 3752 C.O.M. ( -0.00000 0.00000 0.00000 ) 3753 number of constraints = 1 ( DOF = 2 ) 3754 3755 number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 3756 number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space) 3757 3758 supercell: 3759 lattice: a1=< 20.000 0.000 0.000 > 3760 a2=< 0.000 20.000 0.000 > 3761 a3=< 0.000 0.000 20.000 > 3762 reciprocal: b1=< 0.314 0.000 0.000 > 3763 b2=< 0.000 0.314 0.000 > 3764 b3=< 0.000 0.000 0.314 > 3765 volume : 8000.0 3766 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 3767 wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) 3768 ewald summation: cut radius= 6.37 and 1 3769 madelung= 1.76011888 3770 3771 technical parameters: 3772 translation constrained 3773 time step= 5.00 ficticious mass= 500.0 3774 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) 3775 maximum iterations = 100 ( 10 inner 10 outer ) 3776 initial kinetic energy: 0.00000E+00 (psi) 0.14364E-03 (ion) 3777 0.92337E-29 (c.o.m.) 3778 after scaling: 0.00000E+00 (psi) 0.14364E-03 (ion) 3779 increased energy: 0.00000E+00 (psi) -0.27105E-19 (ion) 3780 3781 Nose-Hoover Simulation - Thermostat Parameters: 3782 thermostats resused 3783 link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03 3784 link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.122E+03 Er0= 0.944E-03 3785 3786 3787 Mulliken Analysis Output Generated 3788 3789 3790 3791 ============ Car-Parrinello iteration ============== 3792 >>> ITERATION STARTED AT Wed May 1 13:47:32 2013 <<< 3793 iter. KE+Energy Energy KE_psi KE_ion Temperature 3794 ------------------------------------------------------------------------------------ 3795 10 0.5241734440E+04 -0.1388675832E+02 0.13515E-02 0.16332E-07 351663.76 3796 20 0.5241734422E+04 -0.1400966443E+02 0.75599E-03 0.11436E-07 184204.83 3797 30 0.5241734413E+04 -0.1408834211E+02 0.50299E-03 0.81356E-08 124783.92 3798 40 0.5241734438E+04 -0.1414284779E+02 0.36347E-03 0.58136E-08 94348.82 3799 50 0.5241734468E+04 -0.1418230257E+02 0.27628E-03 0.41513E-08 75849.05 3800 60 0.5241734494E+04 -0.1421167454E+02 0.21748E-03 0.29552E-08 63414.78 3801 70 0.5241734517E+04 -0.1423396454E+02 0.17574E-03 0.20970E-08 54483.12 3802 80 0.5241734535E+04 -0.1425111322E+02 0.14503E-03 0.14876E-08 47756.81 3803 90 0.5241734549E+04 -0.1426443902E+02 0.12186E-03 0.10627E-08 42508.81 3804 100 0.5241734560E+04 -0.1427487192E+02 0.10410E-03 0.77527E-09 38300.01 3805 *** arived at the Maximum iteration. terminated. 3806 >>> ITERATION ENDED AT Wed May 1 13:47:33 2013 <<< 3807 3808 3809 Elapsed time of simulation was 12.094 fs 3810 3811 3812 3813 ============= summary of results ================= 3814 3815 final position of ions: 3816 1 Si ( -0.05382 1.16048 -0.00000 ) - atomic mass= 28.000 3817 2 C ( 1.44031 -1.44080 0.00000 ) - atomic mass= 12.000 3818 3 C ( -1.31474 -1.26698 0.00000 ) - atomic mass= 12.000 3819 G.C. ( 0.02392 -0.51577 0.00000 ) 3820 C.O.M. ( 0.00000 -0.00000 -0.00000 ) 3821 3822 final velocity of ions: 3823 1 Si ( -0.00000 0.00000 -0.00000 ) 3824 2 C ( -0.00000 0.00000 -0.00000 ) 3825 3 C ( 0.00000 -0.00000 0.00000 ) 3826 G.C. ( 0.00000 -0.00000 0.00000 ) 3827 C.O.M. ( 0.00000 0.00000 -0.00000 ) 3828 number of constraints = 1 ( DOF = 2 ) 3829 3830 number of electrons: spin up= 6.00000 down= 6.00000 (real space) 3831 3832 total energy : -0.1427487192E+02 ( -0.47583E+01/ion) 3833 total orbital energy: -0.4531430785E+01 ( -0.75524E+00/electron) 3834 hartree energy : 0.1794652612E+02 ( 0.29911E+01/electron) 3835 exc-corr energy : -0.4353155165E+01 ( -0.72553E+00/electron) 3836 ion-ion energy : 0.6866587898E+01 ( 0.22889E+01/ion) 3837 3838 Kinetic energy (elc) : 0.1041038833E-03 ( 0.17351E-04/elc) 3839 Kinetic energy (ion) : 0.7752660292E-09 ( 0.25842E-09/ion) 3840 thermostat energy (elc) : 0.1172045095E+01 ( 0.19534E+00/elc) 3841 thermostat energy (ion) : 0.5254837283E+04 ( 0.17516E+04/ion) 3842 3843 final kinetic energy: 0.10410E-03 (psi) 0.77527E-09 (ion) 3844 0.44237E-29 (c.o.m.) 3845 Temperature : 0.0 K (elc) 3846 Temperature : 38300.0 K (ion) 3847 : 0.0 K (c.o.m.) 3848 3849 Vaverage Eaverage : -0.1412108489E+02 -0.2830839279E+01 3850 Vvariance Evariance: 0.2873125697E-01 0.3205749037E+02 3851 Cv - f*kb/(2*nion) : 0.2061656136E-05 3852 3853 orbital energies: 3854 -0.1469695E+00 ( -3.999eV) 3855 -0.2430179E+00 ( -6.613eV) 3856 -0.2975473E+00 ( -8.097eV) 3857 -0.3569052E+00 ( -9.712eV) 3858 -0.4454215E+00 ( -12.121eV) 3859 -0.7758539E+00 ( -21.112eV) 3860 3861 Total PSPW energy : -0.1427487192E+02 3862 3863 3864=== Spin Contamination === 3865 3866 <Sexact^2> = 0.0000000000000000 3867 <S^2> = 0.0000000000000000 3868 3869 3870 3871== Center of Charge == 3872 3873spin up ( -0.0047, -0.4569, -0.0000 ) 3874spin down ( -0.0047, -0.4569, -0.0000 ) 3875 total ( -0.0047, -0.4569, -0.0000 ) 3876ionic ( 0.0239, -0.5158, 0.0000 ) 3877crystal ( 0.0138, 0.2114, 0.0000 ) 3878 3879 3880== Crystal Dipole == 3881 3882mu = ( 0.2225, 8.0200, 0.0000 ) au 3883|mu| = 8.0231 au, 20.3916 Debye 3884 3885 3886== Molecular Dipole wrt Center of Mass == 3887 3888mu = ( 0.3436, -0.7064, 0.0000 ) au 3889|mu| = 0.7855 au, 1.9965 Debye 3890 3891 output psi filename:./sic2.01.elc 3892 3893 output vpsi filename:./sic2.01.velc 3894 3895 ================================ 3896 ==== CPMD Property Analysis ==== 3897 ================================ 3898 3899 CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. 3900 nwpw 3901 cpmd_properties off 3902 end 3903 3904 3905 ===== Calculating pair distribution function ==== 3906 3907 3908 frames used: 50 3909 natoms: 3 3910 delr: 1.0000000000000000E-002 3911 volume: 8000.0000000000000 3912 maxbin: 999 3913 MOTION filename: ./SiC2-MD.ion_motion 3914 g(r) filename: ./PAIR_DISTRIBUTION 3915 3916 3917 ===== Calculating radial distribution functions ==== 3918 3919 3920 frames used: 50 3921 natoms: 3 3922 nkatoms: 2 3923 atoms: Si C 3924 delr: 1.0000000000000000E-002 3925 volume: 8000.0000000000000 3926 a1: 20.000 0.000 0.000 3927 a2: 0.000 20.000 0.000 3928 a3: 0.000 0.000 20.000 3929 maxbin: 999 3930 MOTION filename: ./SiC2-MD.ion_motion 3931 3932 creating gr filename:./SiSi.gr 3933 creating hist filename:./SiSi.hist 3934 3935 creating gr filename:./SiC.gr 3936 creating hist filename:./SiC.hist 3937 3938 creating gr filename:./CSi.gr 3939 creating hist filename:./CSi.hist 3940 3941 creating gr filename:./CC.gr 3942 creating hist filename:./CC.hist 3943 3944 3945 ===== Calculating velocity auto correlation ==== 3946 3947 3948 frames used: 50 3949 natoms: 3 3950 volume: 8000.0000000000000 3951 time interval (au) : 50.000000000000000 3952 Max time (au) : 2450.0000000000000 3953 frequency interval (cm-1): 551.95295554828658 3954 Max frequency (cm-1) : 13798.823888707164 3955 MOTION filename: ./SiC2-MD.ion_motion 3956 <v*v> filename: ./VEL_CORRELATION 3957 s(k) filename: ./POWER_SPECTRUM 3958 3959 3960 ===== Generating unfolded xyz trajectory from MOTION file ==== 3961 3962 nframes = 50 3963 natoms = 3 3964 3965 MOTION filename : ./SiC2-MD.ion_motion 3966 unfolded xyz filename: ./SiC2-MD.unfolded.xyz 3967 3968 ----------------- 3969 cputime in seconds 3970 prologue : 0.12562203407287598 3971 main loop : 1.2059948444366455 3972 epilogue : 6.8925142288208008E-002 3973 total : 1.4005420207977295 3974 cputime/step: 1.2059948444366454E-002 3975 3976 3977 3978Time spent doing total step percent 3979 total time : 0.140056E+01 0.140056E-01 100.0 % 3980 i/o time : 0.178962E-01 0.178962E-03 1.3 % 3981 FFTs : 0.768212E-01 0.768212E-03 5.5 % 3982 dot products : 0.148335E+00 0.148335E-02 10.6 % 3983 geodesic : 0.409365E-02 0.409365E-04 0.3 % 3984 ffm_dgemm : 0.309902E-01 0.309902E-03 2.2 % 3985 fmf_dgemm : 0.228140E-01 0.228140E-03 1.6 % 3986 m_diagonalize : 0.460148E-04 0.460148E-06 0.0 % 3987 exchange correlation : 0.204785E+00 0.204785E-02 14.6 % 3988 local pseudopotentials : 0.164067E-01 0.164067E-03 1.2 % 3989 non-local pseudopotentials : 0.261193E+00 0.261193E-02 18.6 % 3990 hartree potentials : 0.115556E-02 0.115556E-04 0.1 % 3991 ion-ion interaction : 0.260208E-01 0.260208E-03 1.9 % 3992 structure factors : 0.942999E-01 0.942999E-03 6.7 % 3993 phase factors : 0.245571E-03 0.245571E-05 0.0 % 3994 masking and packing : 0.614279E-01 0.614279E-03 4.4 % 3995 queue fft : 0.372874E+00 0.372874E-02 26.6 % 3996 queue fft (serial) : 0.265602E+00 0.265602E-02 19.0 % 3997 queue fft (message passing): 0.978357E-01 0.978357E-03 7.0 % 3998 >>> JOB COMPLETED AT Wed May 1 13:47:33 2013 <<< 3999 4000 Task times cpu: 1.4s wall: 1.4s 4001 Summary of allocated global arrays 4002----------------------------------- 4003 No active global arrays 4004 4005 4006 4007 GA Statistics for process 0 4008 ------------------------------ 4009 4010 create destroy get put acc scatter gather read&inc 4011calls: 0 0 0 0 0 0 0 0 4012number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4013bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4014bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4015Max memory consumed for GA by this process: 0 bytes 4016MA_summarize_allocated_blocks: starting scan ... 4017MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 4018MA usage statistics: 4019 4020 allocation statistics: 4021 heap stack 4022 ---- ----- 4023 current number of blocks 0 0 4024 maximum number of blocks 289 19 4025 current total bytes 0 0 4026 maximum total bytes 12752360 1972288 4027 maximum total K-bytes 12753 1973 4028 maximum total M-bytes 13 2 4029 4030 4031 NWChem Input Module 4032 ------------------- 4033 4034 4035 4036 4037 4038 CITATION 4039 -------- 4040 Please cite the following reference when publishing 4041 results obtained with NWChem: 4042 4043 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 4044 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 4045 E. Apra, T.L. Windus, W.A. de Jong 4046 "NWChem: a comprehensive and scalable open-source 4047 solution for large scale molecular simulations" 4048 Comput. Phys. Commun. 181, 1477 (2010) 4049 doi:10.1016/j.cpc.2010.04.018 4050 4051 AUTHORS & CONTRIBUTORS 4052 ---------------------- 4053 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 4054 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 4055 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 4056 F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, 4057 J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, 4058 D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 4059 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 4060 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 4061 H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, 4062 K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, 4063 H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 4064 A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 4065 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 4066 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 4067 A. Wong, Z. Zhang. 4068 4069 Total times cpu: 17.4s wall: 17.9s 4070