462
484
stepf: Fermi-Dirac step function
463
485
Dipole moment in unit cell = -0.0000 0.0000 -1.5872 D
464
Electric field for dipole correction = 0.000000 -0.000000 0.179011 eV/Ang/e
486
Electric field for dipole correction = 0.000000 -0.000000 0.179007 eV/Ang/e
466
488
siesta: Program's energy decomposition (eV):
467
siesta: Ebs = -323.449578
489
siesta: Ebs = -323.449189
468
490
siesta: Eions = 1221.235657
469
siesta: Ena = 369.290948
470
siesta: Ekin = 285.091671
471
siesta: Enl = 70.667280
491
siesta: Ena = 369.291243
492
siesta: Ekin = 285.091731
493
siesta: Enl = 70.667467
472
494
siesta: Eso = 0.000000
473
495
siesta: Eldau = 0.000000
474
siesta: DEna = 21.244226
475
siesta: DUscf = 3.734838
476
siesta: DUext = 0.029577
477
siesta: Exc = -223.367645
496
siesta: DEna = 21.244152
497
siesta: DUscf = 3.734818
498
siesta: DUext = 0.029576
499
siesta: Enegf = 0.000000
500
siesta: Exc = -223.367682
478
501
siesta: eta*DQ = 0.000000
479
502
siesta: Emadel = 0.000000
480
503
siesta: Emeta = 0.000000
481
504
siesta: Emolmec = 0.000000
482
505
siesta: Ekinion = 0.000000
483
siesta: Eharris = -684.222562
484
siesta: Etot = -694.544761
485
siesta: FreeEng = -694.544761
506
siesta: Eharris = -684.222162
507
siesta: Etot = -694.544352
508
siesta: FreeEng = -694.544352
487
510
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
488
scf: 1 -684.222562 -694.544761 -694.544761 1.148486 -4.124078 4.382408
489
timer: Routine,Calls,Time,% = IterSCF 1 0.040 13.33
511
scf: 1 -684.222162 -694.544352 -694.544352 1.148487 -4.124140 4.382388
512
timer: Routine,Calls,Time,% = IterSCF 1 0.043 11.81
490
513
Dipole moment in unit cell = -0.0000 0.0000 -1.5523 D
491
Electric field for dipole correction = 0.000000 -0.000000 0.175069 eV/Ang/e
492
scf: 2 -696.172951 -695.429418 -695.429418 0.082811 -4.256665 2.941774
514
Electric field for dipole correction = 0.000000 -0.000000 0.175067 eV/Ang/e
515
scf: 2 -696.172535 -695.429006 -695.429006 0.082812 -4.256722 2.941756
493
516
Dipole moment in unit cell = -0.0000 0.0000 -1.2522 D
494
517
Electric field for dipole correction = 0.000000 -0.000000 0.141221 eV/Ang/e
495
scf: 3 -695.963852 -696.071171 -696.071171 0.230398 -4.528773 1.336996
496
Dipole moment in unit cell = 0.0000 -0.0000 1.6415 D
497
Electric field for dipole correction = -0.000000 0.000000 -0.185126 eV/Ang/e
498
scf: 4 -694.063360 -695.605740 -695.605740 0.268522 -4.796900 1.975862
518
scf: 3 -695.963431 -696.070751 -696.070751 0.230400 -4.528818 1.337002
519
Dipole moment in unit cell = 0.0000 -0.0000 1.6414 D
520
Electric field for dipole correction = -0.000000 0.000000 -0.185121 eV/Ang/e
521
scf: 4 -694.063064 -695.605360 -695.605360 0.268520 -4.796945 1.975789
499
522
Dipole moment in unit cell = -0.0000 0.0000 -0.1474 D
500
523
Electric field for dipole correction = 0.000000 -0.000000 0.016623 eV/Ang/e
501
scf: 5 -696.335669 -696.225813 -696.225813 0.180687 -4.739182 0.554152
502
Dipole moment in unit cell = -0.0000 0.0000 -0.3301 D
503
Electric field for dipole correction = 0.000000 -0.000000 0.037225 eV/Ang/e
504
scf: 6 -696.232076 -696.231366 -696.231366 0.014566 -4.783480 0.298138
524
scf: 5 -696.335240 -696.225394 -696.225394 0.180682 -4.739224 0.554151
525
Dipole moment in unit cell = -0.0000 0.0000 -0.3300 D
526
Electric field for dipole correction = 0.000000 -0.000000 0.037223 eV/Ang/e
527
scf: 6 -696.231657 -696.230947 -696.230947 0.014565 -4.783520 0.298140
505
528
Dipole moment in unit cell = -0.0000 0.0000 -0.3122 D
506
Electric field for dipole correction = 0.000000 -0.000000 0.035214 eV/Ang/e
507
scf: 7 -696.238449 -696.237198 -696.237198 0.018541 -4.813965 0.173217
529
Electric field for dipole correction = 0.000000 -0.000000 0.035213 eV/Ang/e
530
scf: 7 -696.238030 -696.236779 -696.236779 0.018540 -4.814005 0.173217
508
531
Dipole moment in unit cell = -0.0000 0.0000 -0.3765 D
509
Electric field for dipole correction = 0.000000 -0.000000 0.042466 eV/Ang/e
510
scf: 8 -696.238439 -696.237893 -696.237893 0.002121 -4.823912 0.111879
532
Electric field for dipole correction = 0.000000 -0.000000 0.042465 eV/Ang/e
533
scf: 8 -696.238020 -696.237473 -696.237473 0.002121 -4.823951 0.111879
511
534
Dipole moment in unit cell = -0.0000 0.0000 -0.4234 D
512
535
Electric field for dipole correction = 0.000000 -0.000000 0.047753 eV/Ang/e
513
scf: 9 -696.239475 -696.238756 -696.238756 0.002479 -4.833855 0.054880
536
scf: 9 -696.239056 -696.238337 -696.238337 0.002480 -4.833895 0.054878
514
537
Dipole moment in unit cell = -0.0000 0.0000 -0.4385 D
515
Electric field for dipole correction = 0.000000 -0.000000 0.049452 eV/Ang/e
516
scf: 10 -696.239697 -696.239314 -696.239314 0.003176 -4.842798 0.025171
517
Dipole moment in unit cell = -0.0000 0.0000 -0.4383 D
518
Electric field for dipole correction = 0.000000 -0.000000 0.049427 eV/Ang/e
519
scf: 11 -696.239389 -696.239352 -696.239352 0.000450 -4.845147 0.021559
538
Electric field for dipole correction = 0.000000 -0.000000 0.049451 eV/Ang/e
539
scf: 10 -696.239278 -696.238894 -696.238894 0.003176 -4.842836 0.025173
540
Dipole moment in unit cell = -0.0000 0.0000 -0.4382 D
541
Electric field for dipole correction = 0.000000 -0.000000 0.049426 eV/Ang/e
542
scf: 11 -696.238970 -696.238933 -696.238933 0.000450 -4.845185 0.021560
520
543
Dipole moment in unit cell = -0.0000 0.0000 -0.4345 D
521
Electric field for dipole correction = 0.000000 -0.000000 0.049003 eV/Ang/e
522
scf: 12 -696.239453 -696.239417 -696.239417 0.001584 -4.856885 0.008920
523
Dipole moment in unit cell = -0.0000 0.0000 -0.4358 D
524
Electric field for dipole correction = 0.000000 -0.000000 0.049145 eV/Ang/e
525
scf: 13 -696.239419 -696.239418 -696.239418 0.000242 -4.859012 0.006244
544
Electric field for dipole correction = 0.000000 -0.000000 0.049002 eV/Ang/e
545
scf: 12 -696.239034 -696.238998 -696.238998 0.001585 -4.856927 0.008915
546
Dipole moment in unit cell = -0.0000 0.0000 -0.4357 D
547
Electric field for dipole correction = 0.000000 -0.000000 0.049144 eV/Ang/e
548
scf: 13 -696.238999 -696.238999 -696.238999 0.000241 -4.859053 0.006239
526
549
Dipole moment in unit cell = -0.0000 0.0000 -0.4381 D
527
Electric field for dipole correction = 0.000000 -0.000000 0.049411 eV/Ang/e
528
scf: 14 -696.239419 -696.239419 -696.239419 0.000179 -4.860786 0.003711
550
Electric field for dipole correction = 0.000000 -0.000000 0.049410 eV/Ang/e
551
scf: 14 -696.239000 -696.239000 -696.239000 0.000179 -4.860825 0.003707
529
552
Dipole moment in unit cell = -0.0000 0.0000 -0.4390 D
530
Electric field for dipole correction = 0.000000 -0.000000 0.049509 eV/Ang/e
531
scf: 15 -696.239421 -696.239420 -696.239420 0.000100 -4.860988 0.002624
532
Dipole moment in unit cell = -0.0000 0.0000 -0.4395 D
533
Electric field for dipole correction = 0.000000 -0.000000 0.049562 eV/Ang/e
534
scf: 16 -696.239421 -696.239421 -696.239421 0.000105 -4.861156 0.001754
553
Electric field for dipole correction = 0.000000 -0.000000 0.049508 eV/Ang/e
554
scf: 15 -696.239002 -696.239001 -696.239001 0.000100 -4.861027 0.002622
555
Dipole moment in unit cell = -0.0000 0.0000 -0.4394 D
556
Electric field for dipole correction = 0.000000 -0.000000 0.049561 eV/Ang/e
557
scf: 16 -696.239002 -696.239002 -696.239002 0.000105 -4.861196 0.001753
535
558
Dipole moment in unit cell = -0.0000 0.0000 -0.4393 D
536
Electric field for dipole correction = 0.000000 -0.000000 0.049546 eV/Ang/e
537
scf: 17 -696.239421 -696.239421 -696.239421 0.000114 -4.861313 0.001230
538
Dipole moment in unit cell = -0.0000 0.0000 -0.4392 D
539
Electric field for dipole correction = 0.000000 -0.000000 0.049539 eV/Ang/e
540
scf: 18 -696.239421 -696.239421 -696.239421 0.000016 -4.861403 0.001083
541
Dipole moment in unit cell = -0.0000 0.0000 -0.4392 D
542
Electric field for dipole correction = 0.000000 -0.000000 0.049532 eV/Ang/e
543
scf: 19 -696.239421 -696.239421 -696.239421 0.000053 -4.861901 0.000698
559
Electric field for dipole correction = 0.000000 -0.000000 0.049545 eV/Ang/e
560
scf: 17 -696.239002 -696.239002 -696.239002 0.000114 -4.861352 0.001229
561
Dipole moment in unit cell = -0.0000 0.0000 -0.4392 D
562
Electric field for dipole correction = 0.000000 -0.000000 0.049538 eV/Ang/e
563
scf: 18 -696.239002 -696.239002 -696.239002 0.000016 -4.861443 0.001083
564
Dipole moment in unit cell = -0.0000 0.0000 -0.4392 D
565
Electric field for dipole correction = 0.000000 -0.000000 0.049531 eV/Ang/e
566
scf: 19 -696.239002 -696.239002 -696.239002 0.000053 -4.861940 0.000698
545
568
SCF Convergence by DM+H criterion
546
max |DM_out - DM_in| : 0.0000531959
547
max |H_out - H_in| (eV) : 0.0006984518
569
max |DM_out - DM_in| : 0.0000531648
570
max |H_out - H_in| (eV) : 0.0006983699
548
571
SCF cycle converged after 19 iterations
550
573
Using DM_out to compute the final energy and forces
551
574
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 25 52
552
575
Dipole moment in unit cell = -0.0000 0.0000 -0.4392 D
553
Electric field for dipole correction = 0.000000 -0.000000 0.049532 eV/Ang/e
555
siesta: E_KS(eV) = -696.2394
557
siesta: E_KS - E_eggbox = -696.2394
576
Electric field for dipole correction = 0.000000 -0.000000 0.049531 eV/Ang/e
578
siesta: E_KS(eV) = -696.2390
580
siesta: E_KS - E_eggbox = -696.2390
559
582
siesta: Atomic forces (eV/Ang):
560
1 -0.000347 -1.023773 -1.076338
561
2 -0.000023 1.002039 -1.784995
562
3 0.004367 -0.942105 -0.102230
563
4 0.000231 1.446130 0.552030
564
5 -0.000111 0.038133 0.099360
565
6 -0.000010 -0.563968 -2.661219
566
7 -1.642148 -0.053662 1.321203
567
8 1.642155 -0.053710 1.321166
568
9 -1.662199 0.086793 1.141016
569
10 1.662213 0.086884 1.141003
570
----------------------------------------
571
Tot 0.004128 0.022761 -0.049003
572
----------------------------------------
574
Res 1.066729 sqrt( Sum f_i^2 / 3N )
575
----------------------------------------
576
Max 1.784995 constrained
583
1 -0.000347 -1.028724 -1.074196
584
2 -0.000022 1.005533 -1.785224
585
3 0.004366 -0.937929 -0.103922
586
4 0.000230 1.444911 0.553198
587
5 -0.000111 0.039033 0.101937
588
6 -0.000010 -0.566358 -2.657235
589
7 -1.639604 -0.053651 1.319206
590
8 1.639611 -0.053698 1.319170
591
9 -1.659747 0.086776 1.139037
592
10 1.659761 0.086867 1.139025
593
----------------------------------------
594
Tot 0.004128 0.022760 -0.049003
595
----------------------------------------
597
Res 1.065685 sqrt( Sum f_i^2 / 3N )
598
----------------------------------------
599
Max 1.785224 constrained
578
Stress-tensor-Voigt (kbar): -121.18 -27.37 -51.58 0.02 5.13 -0.02
579
(Free)E + p*V (eV/cell) -682.3316
580
Target enthalpy (eV/cell) -696.2394
601
Stress-tensor-Voigt (kbar): -121.07 -27.36 -51.53 0.02 5.15 -0.02
602
(Free)E + p*V (eV/cell) -682.3425
603
Target enthalpy (eV/cell) -696.2390
582
605
mulliken: Atomic and Orbital Populations:
602
625
mulliken: Qtot = 28.000
604
627
siesta: Program's energy decomposition (eV):
605
siesta: Ebs = -300.749025
628
siesta: Ebs = -300.748711
606
629
siesta: Eions = 1221.235657
607
siesta: Ena = 369.290948
608
siesta: Ekin = 284.212604
609
siesta: Enl = 75.090208
630
siesta: Ena = 369.291243
631
siesta: Ekin = 284.212665
632
siesta: Enl = 75.090356
610
633
siesta: Eso = 0.000000
611
634
siesta: Eldau = 0.000000
612
siesta: DEna = 18.493572
613
siesta: DUscf = 1.032835
635
siesta: DEna = 18.493527
636
siesta: DUscf = 1.032830
614
637
siesta: DUext = 0.002264
615
siesta: Exc = -223.126196
638
siesta: Enegf = 0.000000
639
siesta: Exc = -223.126230
616
640
siesta: eta*DQ = 0.000000
617
641
siesta: Emadel = 0.000000
618
642
siesta: Emeta = 0.000000
619
643
siesta: Emolmec = 0.000000
620
644
siesta: Ekinion = 0.000000
621
siesta: Eharris = -696.239421
622
siesta: Etot = -696.239421
623
siesta: FreeEng = -696.239421
645
siesta: Eharris = -696.239002
646
siesta: Etot = -696.239002
647
siesta: FreeEng = -696.239002
625
649
siesta: Final energy (eV):
626
siesta: Band Struct. = -300.749025
627
siesta: Kinetic = 284.212604
628
siesta: Hartree = 854.403456
650
siesta: Band Struct. = -300.748711
651
siesta: Kinetic = 284.212665
652
siesta: Hartree = 854.403661
629
653
siesta: Eldau = 0.000000
630
654
siesta: Eso = 0.000000
631
655
siesta: Ext. field = 0.002264
632
siesta: Exch.-corr. = -223.126196
633
siesta: Ion-electron = -2003.090076
634
siesta: Ion-ion = 391.358526
656
siesta: Enegf = 0.000000
657
siesta: Exch.-corr. = -223.126230
658
siesta: Ion-electron = -2003.090183
659
siesta: Ion-ion = 391.358821
635
660
siesta: Ekinion = 0.000000
636
siesta: Total = -696.239421
637
siesta: Fermi = -4.861901
661
siesta: Total = -696.239002
662
siesta: Fermi = -4.861940
639
664
siesta: Atomic forces (eV/Ang):
640
siesta: 1 -0.000347 -1.023773 -1.076338
641
siesta: 2 -0.000023 1.002039 -1.784995
642
siesta: 3 0.004367 -0.942105 -0.102230
643
siesta: 4 0.000231 1.446130 0.552030
644
siesta: 5 -0.000111 0.038133 0.099360
645
siesta: 6 -0.000010 -0.563968 -2.661219
646
siesta: 7 -1.642148 -0.053662 1.321203
647
siesta: 8 1.642155 -0.053710 1.321166
648
siesta: 9 -1.662199 0.086793 1.141016
649
siesta: 10 1.662213 0.086884 1.141003
665
siesta: 1 -0.000347 -1.028724 -1.074196
666
siesta: 2 -0.000022 1.005533 -1.785224
667
siesta: 3 0.004366 -0.937929 -0.103922
668
siesta: 4 0.000230 1.444911 0.553198
669
siesta: 5 -0.000111 0.039033 0.101937
670
siesta: 6 -0.000010 -0.566358 -2.657235
671
siesta: 7 -1.639604 -0.053651 1.319206
672
siesta: 8 1.639611 -0.053698 1.319170
673
siesta: 9 -1.659747 0.086776 1.139037
674
siesta: 10 1.659761 0.086867 1.139025
650
675
siesta: ----------------------------------------
651
siesta: Tot 0.004128 0.022761 -0.049003
676
siesta: Tot 0.004128 0.022760 -0.049003
653
678
siesta: Constrained forces (eV/Ang):
654
siesta: 1 -0.000347 -1.023773 -1.076338
655
siesta: 2 -0.000023 1.002039 -1.784995
656
siesta: 3 0.004367 -0.942105 -0.102230
657
siesta: 4 0.000231 1.446130 0.552030
679
siesta: 1 -0.000347 -1.028724 -1.074196
680
siesta: 2 -0.000022 1.005533 -1.785224
681
siesta: 3 0.004366 -0.937929 -0.103922
682
siesta: 4 0.000230 1.444911 0.553198
658
683
siesta: 5 0.000000 0.000000 0.000000
659
684
siesta: 6 0.000000 0.000000 0.000000
660
685
siesta: 7 0.000000 0.000000 0.000000
662
687
siesta: 9 0.000000 0.000000 0.000000
663
688
siesta: 10 0.000000 0.000000 0.000000
664
689
siesta: ----------------------------------------
665
siesta: Tot 0.004228 0.482290 -2.411533
690
siesta: Tot 0.004228 0.483791 -2.410143
667
692
siesta: Stress tensor (static) (eV/Ang**3):
668
siesta: -0.075632 0.000014 -0.000010
669
siesta: 0.000014 -0.017082 0.003203
670
siesta: -0.000010 0.003203 -0.032193
693
siesta: -0.075566 0.000014 -0.000010
694
siesta: 0.000014 -0.017076 0.003214
695
siesta: -0.000010 0.003214 -0.032162
672
697
siesta: Cell volume = 334.037723 Ang**3
674
699
siesta: Pressure (static):
675
700
siesta: Solid Molecule Units
676
siesta: 0.00045346 0.00019865 Ry/Bohr**3
677
siesta: 0.04163548 0.01823952 eV/Ang**3
678
siesta: 66.70810727 29.22325174 kBar
679
(Free)E+ p_basis*V_orbitals = -693.920230
680
(Free)Eharris+ p_basis*V_orbitals = -693.920230
701
siesta: 0.00045309 0.00019864 Ry/Bohr**3
702
siesta: 0.04160145 0.01823805 eV/Ang**3
703
siesta: 66.65359493 29.22088626 kBar
704
(Free)E+ p_basis*V_orbitals = -693.919811
705
(Free)Eharris+ p_basis*V_orbitals = -693.919811
682
siesta: Electric dipole (a.u.) = -0.000000 0.000000 -0.172788
683
siesta: Electric dipole (Debye) = -0.000000 0.000000 -0.439184
707
siesta: Electric dipole (a.u.) = -0.000000 0.000000 -0.172785
708
siesta: Electric dipole (Debye) = -0.000000 0.000000 -0.439177
684
709
Dipole moment in unit cell = -0.0000 0.0000 -0.4392 D
685
Electric field for dipole correction = 0.000000 -0.000000 0.049532 eV/Ang/e
710
Electric field for dipole correction = 0.000000 -0.000000 0.049531 eV/Ang/e
687
dhscf: Vacuum level (max, mean) = 0.979692 0.506496 eV
688
>> End of run: 2-JUL-2017 11:59:06
712
dhscf: Vacuum level (max, mean) = 0.979684 0.506490 eV
713
>> End of run: 5-NOV-2018 11:07:08