390
390
siesta: 12 -782.2416 -782.2302 -782.2327 0.0070 -5.8726
391
391
siesta: 13 -782.2418 -782.2282 -782.2307 0.0067 -5.8784
392
392
siesta: 14 -782.2419 -782.2284 -782.2309 0.0063 -5.8845
393
siesta: 15 -782.2420 -782.2355 -782.2380 0.0048 -5.8940
393
siesta: 15 -782.2420 -782.2355 -782.2381 0.0048 -5.8940
394
394
siesta: 16 -782.2420 -782.2367 -782.2392 0.0045 -5.8935
395
siesta: 17 -782.2424 -782.2435 -782.2461 0.0028 -5.8861
395
siesta: 17 -782.2424 -782.2435 -782.2460 0.0028 -5.8861
396
396
siesta: 18 -782.2424 -782.2433 -782.2458 0.0026 -5.8873
397
siesta: 19 -782.2425 -782.2403 -782.2429 0.0014 -5.8968
398
siesta: 20 -782.2425 -782.2386 -782.2412 0.0017 -5.8957
397
siesta: 19 -782.2425 -782.2403 -782.2429 0.0014 -5.8969
398
siesta: 20 -782.2425 -782.2386 -782.2412 0.0017 -5.8956
399
399
siesta: 21 -782.2424 -782.2385 -782.2411 0.0016 -5.8944
400
siesta: 22 -782.2425 -782.2409 -782.2434 0.0011 -5.8899
401
siesta: 23 -782.2426 -782.2418 -782.2444 0.0008 -5.8897
400
siesta: 22 -782.2425 -782.2409 -782.2435 0.0010 -5.8900
401
siesta: 23 -782.2425 -782.2419 -782.2445 0.0008 -5.8897
403
403
siesta: E_KS(eV) = -782.2432
445
445
siesta: Program's energy decomposition (eV):
446
446
siesta: Eions = 711.951407
447
447
siesta: Ena = 22.613121
448
siesta: Ekin = 770.614004
449
siesta: Enl = -473.839180
450
siesta: DEna = 0.789687
451
siesta: DUscf = 0.020398
448
siesta: Ekin = 770.611765
449
siesta: Enl = -473.837707
450
siesta: DEna = 0.789894
451
siesta: DUscf = 0.020403
452
452
siesta: DUext = 0.000000
453
siesta: Exc = -390.489799
453
siesta: Exc = -390.489243
454
454
siesta: eta*DQ = 0.000000
455
455
siesta: Emadel = 0.000000
456
456
siesta: Emeta = 0.000000
457
457
siesta: Emolmec = 0.000000
458
458
siesta: Ekinion = 0.000000
459
siesta: Eharris = -782.242565
460
siesta: Etot = -782.243177
461
siesta: FreeEng = -782.245753
459
siesta: Eharris = -782.242550
460
siesta: Etot = -782.243174
461
siesta: FreeEng = -782.245750
463
463
siesta: Final energy (eV):
464
siesta: Kinetic = 770.614004
465
siesta: Hartree = 86.229823
464
siesta: Kinetic = 770.611765
465
siesta: Hartree = 86.229353
466
466
siesta: Ext. field = 0.000000
467
siesta: Exch.-corr. = -390.489799
468
siesta: Ion-electron = -819.143542
467
siesta: Exch.-corr. = -390.489243
468
siesta: Ion-electron = -819.141387
469
469
siesta: Ion-ion = -429.453663
470
470
siesta: Ekinion = 0.000000
471
siesta: Total = -782.243177
471
siesta: Total = -782.243174
473
473
siesta: Stress tensor (static) (eV/Ang**3):
474
siesta: -0.006121 -0.003248 -0.003248
475
siesta: -0.003248 -0.006121 0.003248
476
siesta: -0.003248 0.003248 -0.006120
474
siesta: -0.006088 -0.003248 -0.003248
475
siesta: -0.003248 -0.006089 0.003248
476
siesta: -0.003248 0.003248 -0.006087
478
478
siesta: Cell volume = 11.819952 Ang**3
480
480
siesta: Pressure (static):
481
481
siesta: Solid Molecule Units
482
siesta: 0.00006666 0.00006666 Ry/Bohr**3
483
siesta: 0.00612053 0.00612053 eV/Ang**3
484
siesta: 9.80627933 9.80627933 kBar
482
siesta: 0.00006631 0.00006631 Ry/Bohr**3
483
siesta: 0.00608822 0.00608822 eV/Ang**3
484
siesta: 9.75451532 9.75451532 kBar
486
siesta: Total spin polarization (Qup-Qdown) = 2.312743
486
siesta: Total spin polarization (Qup-Qdown) = 2.312474
488
488
* Maximum dynamic memory allocated : Node 0 = 11 MB
492
492
timer: CPU execution times:
493
493
timer: Routine Calls Time/call Tot.time %
494
timer: siesta 1 341.514 341.514 100.00
495
timer: Setup 1 0.372 0.372 0.11
496
timer: bands 3 0.174 0.521 0.15
494
timer: siesta 1 321.216 321.216 100.00
495
timer: Setup 1 0.346 0.346 0.11
496
timer: bands 3 0.161 0.484 0.15
497
497
timer: writewave 1 0.001 0.001 0.00
498
498
timer: KSV_init 1 0.000 0.000 0.00
499
timer: IterMD 1 340.277 340.277 99.64
500
timer: hsparse 2 0.275 0.551 0.16
501
timer: overfsm 2 0.522 1.045 0.31
502
timer: IterSCF 24 14.104 338.500 99.12
503
timer: kinefsm 2 0.667 1.334 0.39
504
timer: nlefsm 2 3.047 6.093 1.78
505
timer: DHSCF 24 0.841 20.193 5.91
506
timer: DHSCF1 1 0.276 0.276 0.08
507
timer: DHSCF2 1 0.716 0.716 0.21
508
timer: REORD 218 0.000 0.005 0.00
499
timer: IterMD 1 319.998 319.998 99.62
500
timer: hsparse 2 0.277 0.554 0.17
501
timer: overfsm 2 0.528 1.056 0.33
502
timer: IterSCF 24 13.259 318.206 99.06
503
timer: kinefsm 2 0.501 1.003 0.31
504
timer: nlefsm 2 2.968 5.935 1.85
505
timer: DHSCF 24 0.825 19.791 6.16
506
timer: DHSCF1 1 0.280 0.280 0.09
507
timer: DHSCF2 1 0.722 0.722 0.22
508
timer: REORD 218 0.000 0.002 0.00
509
509
timer: POISON 25 0.001 0.036 0.01
510
timer: DHSCF3 24 0.771 18.511 5.42
511
timer: rhoofd 24 0.267 6.418 1.88
512
timer: cellXC 24 0.041 0.976 0.29
513
timer: vmat 24 0.461 11.052 3.24
514
timer: diagon 23 13.188 303.321 88.82
515
timer: cdiag 109098 0.000 40.436 11.84
516
timer: cdiag1 109098 0.000 2.807 0.82
517
timer: cdiag2 109098 0.000 7.514 2.20
518
timer: cdiag3 109098 0.000 25.733 7.54
519
timer: cdiag4 109098 0.000 0.928 0.27
510
timer: DHSCF3 24 0.754 18.097 5.63
511
timer: rhoofd 24 0.280 6.716 2.09
512
timer: cellXC 24 0.041 0.979 0.30
513
timer: vmat 24 0.431 10.342 3.22
514
timer: diagon 23 12.469 286.791 89.28
515
timer: cdiag 109098 0.000 33.233 10.35
516
timer: cdiag1 109098 0.000 1.748 0.54
517
timer: cdiag2 109098 0.000 3.995 1.24
518
timer: cdiag3 109098 0.000 22.292 6.94
519
timer: cdiag4 109098 0.000 0.846 0.26
520
520
timer: MolMec 2 0.000 0.000 0.00
521
timer: DHSCF4 1 0.685 0.685 0.20
522
timer: dfscf 1 0.613 0.613 0.18
523
timer: optical 1 0.001 0.001 0.00
521
timer: DHSCF4 1 0.683 0.683 0.21
522
timer: dfscf 1 0.610 0.610 0.19
523
timer: optical 1 0.000 0.000 0.00
526
526
elaps: ELAPSED times:
527
527
elaps: Routine Calls Time/call Tot.time %
528
elaps: siesta 1 341.517 341.517 100.00
529
elaps: Setup 1 0.372 0.372 0.11
530
elaps: bands 3 0.173 0.520 0.15
528
elaps: siesta 1 323.411 323.411 100.00
529
elaps: Setup 1 0.397 0.397 0.12
530
elaps: bands 3 0.162 0.487 0.15
531
531
elaps: writewave 1 0.001 0.001 0.00
532
532
elaps: KSV_init 1 0.000 0.000 0.00
533
elaps: IterMD 1 340.280 340.280 99.64
534
elaps: hsparse 2 0.275 0.550 0.16
535
elaps: overfsm 2 0.522 1.045 0.31
536
elaps: IterSCF 24 14.104 338.503 99.12
537
elaps: kinefsm 2 0.669 1.339 0.39
538
elaps: nlefsm 2 3.048 6.095 1.78
539
elaps: DHSCF 24 0.841 20.195 5.91
540
elaps: DHSCF1 1 0.277 0.277 0.08
541
elaps: DHSCF2 1 0.716 0.716 0.21
533
elaps: IterMD 1 322.090 322.090 99.59
534
elaps: hsparse 2 0.277 0.554 0.17
535
elaps: overfsm 2 0.528 1.056 0.33
536
elaps: IterSCF 24 13.346 320.293 99.04
537
elaps: kinefsm 2 0.501 1.003 0.31
538
elaps: nlefsm 2 2.967 5.935 1.84
539
elaps: DHSCF 24 0.825 19.792 6.12
540
elaps: DHSCF1 1 0.282 0.282 0.09
541
elaps: DHSCF2 1 0.722 0.722 0.22
542
542
elaps: REORD 218 0.000 0.004 0.00
543
elaps: POISON 25 0.002 0.038 0.01
544
elaps: DHSCF3 24 0.771 18.507 5.42
545
elaps: rhoofd 24 0.267 6.416 1.88
546
elaps: cellXC 24 0.041 0.978 0.29
547
elaps: vmat 24 0.461 11.053 3.24
548
elaps: diagon 23 13.187 303.310 88.81
549
elaps: cdiag 109098 0.000 40.740 11.93
550
elaps: cdiag1 109098 0.000 2.835 0.83
551
elaps: cdiag2 109098 0.000 7.647 2.24
552
elaps: cdiag3 109098 0.000 25.969 7.60
553
elaps: cdiag4 109098 0.000 0.900 0.26
543
elaps: POISON 25 0.002 0.039 0.01
544
elaps: DHSCF3 24 0.754 18.094 5.59
545
elaps: rhoofd 24 0.280 6.715 2.08
546
elaps: cellXC 24 0.041 0.978 0.30
547
elaps: vmat 24 0.431 10.340 3.20
548
elaps: diagon 23 12.468 286.770 88.67
549
elaps: cdiag 109098 0.000 33.054 10.22
550
elaps: cdiag1 109098 0.000 1.766 0.55
551
elaps: cdiag2 109098 0.000 4.033 1.25
552
elaps: cdiag3 109098 0.000 22.193 6.86
553
elaps: cdiag4 109098 0.000 0.827 0.26
554
554
elaps: MolMec 2 0.000 0.000 0.00
555
elaps: DHSCF4 1 0.685 0.685 0.20
556
elaps: dfscf 1 0.612 0.612 0.18
555
elaps: DHSCF4 1 0.683 0.683 0.21
556
elaps: dfscf 1 0.610 0.610 0.19
557
557
elaps: optical 1 0.000 0.000 0.00
559
>> End of run: 25-JAN-2007 17:51:41
559
>> End of run: 17-DEC-2006 19:52:22