493
516
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
495
518
siesta: Program's energy decomposition (eV):
496
siesta: Ebs = -162.566207
519
siesta: Ebs = -179.640045
497
520
siesta: Eions = 1631.708957
498
siesta: Ena = 349.727602
499
siesta: Ekin = 775.005215
500
siesta: Enl = -144.531527
521
siesta: Ena = 349.730334
522
siesta: Ekin = 756.447513
523
siesta: Enl = -139.624038
501
524
siesta: Eso = 0.000000
502
525
siesta: Eldau = 0.000000
503
siesta: DEna = -43.526448
504
siesta: DUscf = 6.468271
526
siesta: DEna = -32.649064
527
siesta: DUscf = 4.641921
505
528
siesta: DUext = 0.000000
506
siesta: Exc = -237.279293
529
siesta: Enegf = 0.000000
530
siesta: Exc = -234.322959
507
531
siesta: eta*DQ = 0.000000
508
532
siesta: Emadel = 0.000000
509
533
siesta: Emeta = 0.000000
510
534
siesta: Emolmec = 0.000000
511
535
siesta: Ekinion = 0.000000
512
siesta: Eharris = -917.542515
513
siesta: Etot = -925.845138
514
siesta: FreeEng = -925.845138
536
siesta: Eharris = -923.358033
537
siesta: Etot = -927.485251
538
siesta: FreeEng = -927.485251
516
540
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
517
scf: 1 -917.542515 -925.845138 -925.845138 1.426479 -3.165748 8.445312
518
timer: Routine,Calls,Time,% = IterSCF 1 0.079 5.74
519
Dipole moment in unit cell = 0.0000 -0.0000 0.0000 D
520
Electric field for dipole correction = -0.000000 0.000000 -0.000000 eV/Ang/e
521
scf: 2 -863.633215 -908.882108 -908.882108 0.299113 -2.847056 18.264538
522
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
523
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
524
scf: 3 -933.417105 -929.208963 -929.208963 0.296710 -5.728868 1.167038
525
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
526
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
527
scf: 4 -929.321121 -929.282340 -929.282340 0.011650 -5.530886 0.272993
528
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
529
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
530
scf: 5 -929.292844 -929.288281 -929.288281 0.012652 -5.479732 0.127470
531
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
532
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
533
scf: 6 -929.292279 -929.290368 -929.290368 0.009946 -5.456889 0.072816
534
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
535
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
536
scf: 7 -929.291606 -929.291035 -929.291035 0.008408 -5.430449 0.024878
537
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
538
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
539
scf: 8 -929.291112 -929.291075 -929.291075 0.002163 -5.416896 0.011514
540
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
541
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
542
scf: 9 -929.291091 -929.291084 -929.291084 0.000711 -5.407729 0.007066
543
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
544
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
545
scf: 10 -929.291099 -929.291092 -929.291092 0.000388 -5.407718 0.005467
546
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
547
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
548
scf: 11 -929.291101 -929.291097 -929.291097 0.000545 -5.408396 0.002918
549
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
550
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
551
scf: 12 -929.291097 -929.291097 -929.291097 0.000138 -5.409054 0.001783
552
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
553
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
554
scf: 13 -929.291097 -929.291097 -929.291097 0.000175 -5.410233 0.000518
555
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
556
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
557
scf: 14 -929.291097 -929.291097 -929.291097 0.000010 -5.410468 0.000324
541
scf: 1 -923.358033 -927.485251 -927.485251 1.435109 -2.746971 6.169673
542
timer: Routine,Calls,Time,% = IterSCF 1 0.066 3.29
543
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
544
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
545
scf: 2 -930.156854 -929.119461 -929.119461 0.041016 -5.958812 1.893694
546
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
547
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
548
scf: 3 -929.315633 -929.279298 -929.279298 0.015906 -5.556998 0.212174
549
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
550
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
551
scf: 4 -929.289579 -929.284805 -929.284805 0.009538 -5.536502 0.188299
552
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
553
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
554
scf: 5 -929.288797 -929.286889 -929.286889 0.007090 -5.506711 0.145216
555
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
556
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
557
scf: 6 -929.289280 -929.288212 -929.288212 0.013811 -5.423575 0.038152
558
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
559
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
560
scf: 7 -929.288263 -929.288244 -929.288244 0.001113 -5.405724 0.017906
561
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
562
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
563
scf: 8 -929.288308 -929.288277 -929.288277 0.000684 -5.405544 0.011004
564
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
565
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
566
scf: 9 -929.288311 -929.288296 -929.288296 0.000822 -5.406694 0.005690
567
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
568
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
569
scf: 10 -929.288299 -929.288298 -929.288298 0.000274 -5.408054 0.003093
570
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
571
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
572
scf: 11 -929.288298 -929.288298 -929.288298 0.000193 -5.409685 0.001173
573
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
574
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
575
scf: 12 -929.288298 -929.288298 -929.288298 0.000026 -5.410388 0.000820
559
577
SCF Convergence by DM+H criterion
560
max |DM_out - DM_in| : 0.0000095834
561
max |H_out - H_in| (eV) : 0.0003244212
562
SCF cycle converged after 14 iterations
578
max |DM_out - DM_in| : 0.0000263046
579
max |H_out - H_in| (eV) : 0.0008196475
580
SCF cycle converged after 12 iterations
564
582
Using DM_out to compute the final energy and forces
565
583
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 45
566
584
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
567
585
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
569
siesta: E_KS(eV) = -929.2911
587
siesta: E_KS(eV) = -929.2883
571
siesta: E_KS - E_eggbox = -929.2911
589
siesta: E_KS - E_eggbox = -929.2883
573
591
siesta: Atomic forces (eV/Ang):
574
592
----------------------------------------
575
Tot -0.000000 0.000000 -0.000000
576
----------------------------------------
578
Res 0.603481 sqrt( Sum f_i^2 / 3N )
579
----------------------------------------
580
Max 1.048693 constrained
593
Tot 0.000000 0.000000 0.000000
594
----------------------------------------
596
Res 0.623852 sqrt( Sum f_i^2 / 3N )
597
----------------------------------------
598
Max 1.076128 constrained
582
Stress-tensor-Voigt (kbar): -79.18 8.75 -1.16 0.00 0.00 -0.00
583
(Free)E + p*V (eV/cell) -926.6104
584
Target enthalpy (eV/cell) -929.2911
600
Stress-tensor-Voigt (kbar): -78.42 9.19 -1.16 -0.00 -0.00 0.00
601
(Free)E + p*V (eV/cell) -926.6522
602
Target enthalpy (eV/cell) -929.2883
586
604
siesta: Program's energy decomposition (eV):
587
siesta: Ebs = -219.474983
605
siesta: Ebs = -219.476393
588
606
siesta: Eions = 1631.708957
589
siesta: Ena = 349.727602
590
siesta: Ekin = 711.300185
591
siesta: Enl = -127.077889
607
siesta: Ena = 349.730334
608
siesta: Ekin = 711.300778
609
siesta: Enl = -127.078745
592
610
siesta: Eso = 0.000000
593
611
siesta: Eldau = 0.000000
594
siesta: DEna = -6.219236
595
siesta: DUscf = 1.647317
612
siesta: DEna = -6.219103
613
siesta: DUscf = 1.647223
596
614
siesta: DUext = 0.000000
597
siesta: Exc = -226.960120
615
siesta: Enegf = 0.000000
616
siesta: Exc = -226.959827
598
617
siesta: eta*DQ = 0.000000
599
618
siesta: Emadel = 0.000000
600
619
siesta: Emeta = 0.000000
601
620
siesta: Emolmec = 0.000000
602
621
siesta: Ekinion = 0.000000
603
siesta: Eharris = -929.291097
604
siesta: Etot = -929.291097
605
siesta: FreeEng = -929.291097
622
siesta: Eharris = -929.288298
623
siesta: Etot = -929.288298
624
siesta: FreeEng = -929.288298
607
626
siesta: Final energy (eV):
608
siesta: Band Struct. = -219.474983
609
siesta: Kinetic = 711.300185
610
siesta: Hartree = 709.568373
627
siesta: Band Struct. = -219.476393
628
siesta: Kinetic = 711.300778
629
siesta: Hartree = 709.566801
611
630
siesta: Eldau = 0.000000
612
631
siesta: Eso = 0.000000
613
632
siesta: Ext. field = 0.000000
614
siesta: Exch.-corr. = -226.960120
615
siesta: Ion-electron = -2052.537441
616
siesta: Ion-ion = -70.662094
633
siesta: Enegf = 0.000000
634
siesta: Exch.-corr. = -226.959827
635
siesta: Ion-electron = -2052.536687
636
siesta: Ion-ion = -70.659362
617
637
siesta: Ekinion = 0.000000
618
siesta: Total = -929.291097
619
siesta: Fermi = -5.410468
638
siesta: Total = -929.288298
639
siesta: Fermi = -5.410388
621
641
siesta: Atomic forces (eV/Ang):
622
siesta: 1 0.000000 0.844799 0.000000
623
siesta: 2 -1.048693 -0.426910 -0.000000
624
siesta: 3 1.048693 -0.426910 -0.000000
625
siesta: 4 -0.000000 -0.844799 0.000000
626
siesta: 5 -1.048693 0.426910 -0.000000
627
siesta: 6 1.048693 0.426910 -0.000000
642
siesta: 1 -0.000000 0.886408 0.000000
643
siesta: 2 -1.076128 -0.447716 -0.000000
644
siesta: 3 1.076128 -0.447716 -0.000000
645
siesta: 4 0.000000 -0.886408 0.000000
646
siesta: 5 -1.076128 0.447716 -0.000000
647
siesta: 6 1.076128 0.447716 -0.000000
628
648
siesta: ----------------------------------------
629
siesta: Tot -0.000000 0.000000 -0.000000
649
siesta: Tot 0.000000 0.000000 0.000000
631
651
siesta: Stress tensor (static) (eV/Ang**3):
632
siesta: -0.049420 0.000000 0.000000
633
siesta: 0.000000 0.005463 0.000000
634
siesta: -0.000000 0.000000 -0.000721
652
siesta: -0.048948 -0.000000 0.000000
653
siesta: -0.000000 0.005734 -0.000000
654
siesta: 0.000000 -0.000000 -0.000721
636
656
siesta: Cell volume = 180.000000 Ang**3
638
658
siesta: Pressure (static):
639
659
siesta: Solid Molecule Units
640
siesta: 0.00016220 0.00024534 Ry/Bohr**3
641
siesta: 0.01489263 0.02252596 eV/Ang**3
642
siesta: 23.86087381 36.09095324 kBar
643
(Free)E+ p_basis*V_orbitals = -928.120763
644
(Free)Eharris+ p_basis*V_orbitals = -928.120763
660
siesta: 0.00015950 0.00024530 Ry/Bohr**3
661
siesta: 0.01464509 0.02252254 eV/Ang**3
662
siesta: 23.46427262 36.08547403 kBar
663
(Free)E+ p_basis*V_orbitals = -928.117963
664
(Free)Eharris+ p_basis*V_orbitals = -928.117963
646
666
siesta: Electric dipole (a.u.) = -0.000000 0.000000 -0.000000
647
667
siesta: Electric dipole (Debye) = -0.000000 0.000000 -0.000000
648
668
Dipole moment in unit cell = -0.0000 0.0000 -0.0000 D
649
669
Electric field for dipole correction = 0.000000 -0.000000 0.000000 eV/Ang/e
651
dhscf: Vacuum level (max, mean) = 1.118146 0.439745 eV
652
>> End of run: 2-JUL-2017 11:40:43
671
dhscf: Vacuum level (max, mean) = 1.118332 0.439821 eV
672
>> End of run: 5-NOV-2018 10:49:31