464
467
efield: SlabDipoleCorrection enabled.
465
468
efield: A dipole layer will be introduced in the vacuum
466
469
efield: region to compensate the system dipole
467
Dipole moment in unit cell = 0.0000 -0.2411 0.0000 D
468
Electric field for dipole correction = -0.000000 0.003926 -0.000000 Ry/Bohr/e
470
Dipole moment in unit cell = 0.0000 -0.0000 0.0000 D
471
Electric field for dipole correction = -0.000000 0.000000 -0.000000 Ry/Bohr/e
470
473
stepf: Fermi-Dirac step function
472
475
siesta: Program's energy decomposition (eV):
473
siesta: Ebs = -127.557644
476
siesta: Ebs = -123.069498
474
477
siesta: Eions = 815.854478
475
siesta: Ena = 174.863801
476
siesta: Ekin = 336.945867
477
siesta: Enl = -52.169260
478
siesta: DEna = 1.992789
479
siesta: DUscf = 0.019598
480
siesta: DUext = 0.002534
481
siesta: Exc = -110.041373
478
siesta: Ena = 174.865167
479
siesta: Ekin = 340.844680
480
siesta: Enl = -52.858692
481
siesta: DEna = -0.526544
482
siesta: DUscf = 0.004539
483
siesta: DUext = 0.000000
484
siesta: Exc = -110.730897
482
485
siesta: eta*DQ = 0.000000
483
486
siesta: Emadel = 0.000000
484
487
siesta: Emeta = 0.000000
485
488
siesta: Emolmec = 0.000000
486
489
siesta: Ekinion = 0.000000
487
siesta: Eharris = -465.855343
488
siesta: Etot = -464.240522
489
siesta: FreeEng = -464.240522
490
siesta: Eharris = -465.358342
491
siesta: Etot = -464.256225
492
siesta: FreeEng = -464.256225
491
494
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
492
scf: 1 -465.8553 -464.2405 -464.2405 1.42648 -3.2286
493
timer: Routine,Calls,Time,% = IterSCF 1 0.030 2.77
494
Dipole moment in unit cell = -0.0000 2.3284 -0.0000 D
495
Electric field for dipole correction = 0.000000 -0.037907 0.000000 Ry/Bohr/e
496
scf: 2 -468.4327 -462.9286 -462.9286 0.29442 -2.3058
497
Dipole moment in unit cell = -0.0000 1.0212 -0.0000 D
498
Electric field for dipole correction = 0.000000 -0.016625 0.000000 Ry/Bohr/e
499
scf: 3 -464.7064 -463.4476 -463.4476 0.04655 -4.8354
500
Dipole moment in unit cell = -0.0000 0.9341 -0.0000 D
501
Electric field for dipole correction = 0.000000 -0.015208 0.000000 Ry/Bohr/e
502
scf: 4 -464.6503 -463.7507 -463.7507 0.03800 -5.1429
503
Dipole moment in unit cell = -0.0000 0.9373 -0.0000 D
504
Electric field for dipole correction = 0.000000 -0.015259 0.000000 Ry/Bohr/e
505
scf: 5 -464.6472 -463.9750 -463.9750 0.02780 -5.2006
506
Dipole moment in unit cell = -0.0000 0.9520 -0.0000 D
507
Electric field for dipole correction = 0.000000 -0.015499 0.000000 Ry/Bohr/e
508
scf: 6 -464.6468 -464.1430 -464.1430 0.01954 -5.2072
509
Dipole moment in unit cell = -0.0000 0.9650 -0.0000 D
510
Electric field for dipole correction = 0.000000 -0.015711 0.000000 Ry/Bohr/e
511
scf: 7 -464.6467 -464.2689 -464.2689 0.01361 -5.2037
512
Dipole moment in unit cell = -0.0000 0.9746 -0.0000 D
513
Electric field for dipole correction = 0.000000 -0.015868 0.000000 Ry/Bohr/e
514
scf: 8 -464.6466 -464.3634 -464.3634 0.00949 -5.1989
515
Dipole moment in unit cell = -0.0000 0.9815 -0.0000 D
516
Electric field for dipole correction = 0.000000 -0.015980 0.000000 Ry/Bohr/e
517
scf: 9 -464.6466 -464.4342 -464.4342 0.00663 -5.1947
518
Dipole moment in unit cell = -0.0000 0.9864 -0.0000 D
519
Electric field for dipole correction = 0.000000 -0.016059 0.000000 Ry/Bohr/e
520
scf: 10 -464.6466 -464.4873 -464.4873 0.00465 -5.1914
521
Dipole moment in unit cell = -0.0000 0.9898 -0.0000 D
522
Electric field for dipole correction = 0.000000 -0.016115 0.000000 Ry/Bohr/e
523
scf: 11 -464.6466 -464.5271 -464.5271 0.00328 -5.1888
495
scf: 1 -465.3583 -464.2562 -464.2562 1.43511 -2.7534
496
timer: Routine,Calls,Time,% = IterSCF 1 0.023 1.80
497
Dipole moment in unit cell = -0.0000 2.0021 -0.0000 D
498
Electric field for dipole correction = 0.000000 -0.032595 0.000000 Ry/Bohr/e
499
scf: 2 -466.5856 -463.7463 -463.7463 0.19082 -3.0711
500
Dipole moment in unit cell = -0.0000 1.1023 -0.0000 D
501
Electric field for dipole correction = 0.000000 -0.017946 0.000000 Ry/Bohr/e
502
scf: 3 -464.6880 -464.0327 -464.0327 0.03064 -4.8802
503
Dipole moment in unit cell = -0.0000 0.9990 -0.0000 D
504
Electric field for dipole correction = 0.000000 -0.016265 0.000000 Ry/Bohr/e
505
scf: 4 -464.6473 -464.1881 -464.1881 0.01540 -5.1382
506
Dipole moment in unit cell = -0.0000 0.9833 -0.0000 D
507
Electric field for dipole correction = 0.000000 -0.016009 0.000000 Ry/Bohr/e
508
scf: 5 -464.6453 -464.3025 -464.3025 0.01242 -5.1861
509
Dipole moment in unit cell = -0.0000 0.9839 -0.0000 D
510
Electric field for dipole correction = 0.000000 -0.016019 0.000000 Ry/Bohr/e
511
scf: 6 -464.6452 -464.3882 -464.3882 0.00909 -5.1923
512
Dipole moment in unit cell = -0.0000 0.9871 -0.0000 D
513
Electric field for dipole correction = 0.000000 -0.016070 0.000000 Ry/Bohr/e
514
scf: 7 -464.6452 -464.4524 -464.4524 0.00649 -5.1907
515
Dipole moment in unit cell = -0.0000 0.9900 -0.0000 D
516
Electric field for dipole correction = 0.000000 -0.016118 0.000000 Ry/Bohr/e
517
scf: 8 -464.6452 -464.5006 -464.5006 0.00460 -5.1884
524
518
Dipole moment in unit cell = -0.0000 0.9923 -0.0000 D
525
519
Electric field for dipole correction = 0.000000 -0.016155 0.000000 Ry/Bohr/e
526
scf: 12 -464.6466 -464.5570 -464.5570 0.00232 -5.1868
520
scf: 9 -464.6452 -464.5368 -464.5368 0.00325 -5.1864
527
521
Dipole moment in unit cell = -0.0000 0.9940 -0.0000 D
528
Electric field for dipole correction = 0.000000 -0.016183 0.000000 Ry/Bohr/e
529
scf: 13 -464.6466 -464.5794 -464.5794 0.00165 -5.1853
522
Electric field for dipole correction = 0.000000 -0.016182 0.000000 Ry/Bohr/e
523
scf: 10 -464.6452 -464.5639 -464.5639 0.00230 -5.1849
530
524
Dipole moment in unit cell = -0.0000 0.9952 -0.0000 D
531
Electric field for dipole correction = 0.000000 -0.016203 0.000000 Ry/Bohr/e
532
scf: 14 -464.6466 -464.5962 -464.5962 0.00117 -5.1842
525
Electric field for dipole correction = 0.000000 -0.016202 0.000000 Ry/Bohr/e
526
scf: 11 -464.6452 -464.5842 -464.5842 0.00163 -5.1839
533
527
Dipole moment in unit cell = -0.0000 0.9961 -0.0000 D
534
Electric field for dipole correction = 0.000000 -0.016218 0.000000 Ry/Bohr/e
535
scf: 15 -464.6466 -464.6088 -464.6088 0.00084 -5.1834
528
Electric field for dipole correction = 0.000000 -0.016217 0.000000 Ry/Bohr/e
529
scf: 12 -464.6452 -464.5994 -464.5994 0.00116 -5.1831
536
530
Dipole moment in unit cell = -0.0000 0.9968 -0.0000 D
537
531
Electric field for dipole correction = 0.000000 -0.016228 0.000000 Ry/Bohr/e
538
scf: 16 -464.6466 -464.6182 -464.6182 0.00060 -5.1827
539
Dipole moment in unit cell = -0.0000 0.9972 -0.0000 D
532
scf: 13 -464.6452 -464.6109 -464.6109 0.00083 -5.1825
533
Dipole moment in unit cell = -0.0000 0.9973 -0.0000 D
540
534
Electric field for dipole correction = 0.000000 -0.016236 0.000000 Ry/Bohr/e
541
scf: 17 -464.6466 -464.6253 -464.6253 0.00043 -5.1822
535
scf: 14 -464.6452 -464.6194 -464.6194 0.00064 -5.1821
542
536
Dipole moment in unit cell = -0.0000 0.9976 -0.0000 D
543
537
Electric field for dipole correction = 0.000000 -0.016241 0.000000 Ry/Bohr/e
544
scf: 18 -464.6466 -464.6306 -464.6306 0.00031 -5.1819
545
Dipole moment in unit cell = -0.0000 0.9978 -0.0000 D
546
Electric field for dipole correction = 0.000000 -0.016245 0.000000 Ry/Bohr/e
547
scf: 19 -464.6466 -464.6346 -464.6346 0.00023 -5.1816
538
scf: 15 -464.6452 -464.6259 -464.6259 0.00050 -5.1818
539
Dipole moment in unit cell = -0.0000 0.9979 -0.0000 D
540
Electric field for dipole correction = 0.000000 -0.016246 0.000000 Ry/Bohr/e
541
scf: 16 -464.6452 -464.6307 -464.6307 0.00038 -5.1816
548
542
Dipole moment in unit cell = -0.0000 0.9980 -0.0000 D
549
Electric field for dipole correction = 0.000000 -0.016248 0.000000 Ry/Bohr/e
550
scf: 20 -464.6466 -464.6376 -464.6376 0.00016 -5.1814
551
Dipole moment in unit cell = -0.0000 0.9981 -0.0000 D
552
Electric field for dipole correction = 0.000000 -0.016250 0.000000 Ry/Bohr/e
553
scf: 21 -464.6466 -464.6398 -464.6398 0.00012 -5.1813
543
Electric field for dipole correction = 0.000000 -0.016249 0.000000 Ry/Bohr/e
544
scf: 17 -464.6452 -464.6343 -464.6343 0.00029 -5.1814
554
545
Dipole moment in unit cell = -0.0000 0.9982 -0.0000 D
555
546
Electric field for dipole correction = 0.000000 -0.016251 0.000000 Ry/Bohr/e
556
scf: 22 -464.6466 -464.6415 -464.6415 0.00009 -5.1812
547
scf: 18 -464.6452 -464.6370 -464.6370 0.00023 -5.1813
548
Dipole moment in unit cell = -0.0000 0.9983 -0.0000 D
549
Electric field for dipole correction = 0.000000 -0.016252 0.000000 Ry/Bohr/e
550
scf: 19 -464.6452 -464.6390 -464.6390 0.00017 -5.1812
551
Dipole moment in unit cell = -0.0000 0.9983 -0.0000 D
552
Electric field for dipole correction = 0.000000 -0.016254 0.000000 Ry/Bohr/e
553
scf: 20 -464.6452 -464.6406 -464.6406 0.00013 -5.1811
554
Dipole moment in unit cell = -0.0000 0.9984 -0.0000 D
555
Electric field for dipole correction = 0.000000 -0.016254 0.000000 Ry/Bohr/e
556
scf: 21 -464.6452 -464.6417 -464.6417 0.00010 -5.1811
557
Dipole moment in unit cell = -0.0000 0.9984 -0.0000 D
558
Electric field for dipole correction = 0.000000 -0.016255 0.000000 Ry/Bohr/e
559
scf: 22 -464.6452 -464.6426 -464.6426 0.00008 -5.1810
558
561
SCF Convergence by dMax criterion
559
max |DM_out - DM_in|: 0.00008787
562
max |DM_out - DM_in|: 0.00007643
560
563
SCF cycle converged after 22 iterations
562
565
Using DM_out to compute the final energy and forces
563
566
Dipole moment in unit cell = -0.0000 0.9985 -0.0000 D
564
Electric field for dipole correction = 0.000000 -0.016256 0.000000 Ry/Bohr/e
566
siesta: E_KS(eV) = -464.6466
568
siesta: E_KS - E_eggbox = -464.6466
567
Electric field for dipole correction = 0.000000 -0.016257 0.000000 Ry/Bohr/e
569
siesta: E_KS(eV) = -464.6452
571
siesta: E_KS - E_eggbox = -464.6452
570
573
siesta: Atomic forces (eV/Ang):
571
574
----------------------------------------
572
Tot -0.000000 -0.007278 -0.000000
573
----------------------------------------
575
Res 0.603525 sqrt( Sum f_i^2 / 3N )
576
----------------------------------------
577
Max 1.049864 constrained
575
Tot -0.000000 -0.007280 -0.000000
576
----------------------------------------
578
Res 0.623915 sqrt( Sum f_i^2 / 3N )
579
----------------------------------------
580
Max 1.077288 constrained
579
Stress-tensor-Voigt (kbar): -79.92 6.54 -2.02 0.00 0.00 -0.00
580
(Free)E + p*V (eV/cell) -463.2346
581
Target enthalpy (eV/cell) -464.6466
582
Stress-tensor-Voigt (kbar): -79.17 6.97 -2.02 -0.00 0.00 0.00
583
(Free)E + p*V (eV/cell) -463.2554
584
Target enthalpy (eV/cell) -464.6452
583
586
siesta: Program's energy decomposition (eV):
584
siesta: Ebs = -107.862573
587
siesta: Ebs = -107.860980
585
588
siesta: Eions = 815.854478
586
siesta: Ena = 174.863801
587
siesta: Ekin = 355.661105
588
siesta: Enl = -63.544593
589
siesta: DEna = -3.114064
590
siesta: DUscf = 0.780166
591
siesta: DUext = 0.043443
592
siesta: Exc = -113.481932
589
siesta: Ena = 174.865167
590
siesta: Ekin = 355.662006
591
siesta: Enl = -63.544994
592
siesta: DEna = -3.114510
593
siesta: DUscf = 0.780084
594
siesta: DUext = 0.043448
595
siesta: Exc = -113.481876
593
596
siesta: eta*DQ = 0.000000
594
597
siesta: Emadel = 0.000000
595
598
siesta: Emeta = 0.000000
596
599
siesta: Emolmec = 0.000000
597
600
siesta: Ekinion = 0.000000
598
siesta: Eharris = -464.646553
599
siesta: Etot = -464.646553
600
siesta: FreeEng = -464.646553
601
siesta: Eharris = -464.645153
602
siesta: Etot = -464.645153
603
siesta: FreeEng = -464.645153
602
605
siesta: Final energy (eV):
603
siesta: Band Struct. = -107.862573
604
siesta: Kinetic = 355.661105
605
siesta: Hartree = 353.844673
606
siesta: Ext. field = 0.043443
607
siesta: Exch.-corr. = -113.481932
608
siesta: Ion-electron = -1023.975459
609
siesta: Ion-ion = -36.738383
606
siesta: Band Struct. = -107.860980
607
siesta: Kinetic = 355.662006
608
siesta: Hartree = 353.844477
609
siesta: Ext. field = 0.043448
610
siesta: Exch.-corr. = -113.481876
611
siesta: Ion-electron = -1023.976191
612
siesta: Ion-ion = -36.737017
610
613
siesta: Ekinion = 0.000000
611
siesta: Total = -464.646553
614
siesta: Total = -464.645153
613
616
siesta: Atomic forces (eV/Ang):
614
siesta: 1 0.000000 0.843638 0.000000
615
siesta: 2 -1.049864 -0.425458 -0.000000
616
siesta: 3 1.049864 -0.425458 -0.000000
617
siesta: 1 -0.000000 0.885384 0.000000
618
siesta: 2 -1.077288 -0.446332 -0.000000
619
siesta: 3 1.077288 -0.446332 -0.000000
617
620
siesta: ----------------------------------------
618
siesta: Tot -0.000000 -0.007278 -0.000000
621
siesta: Tot -0.000000 -0.007280 -0.000000
620
623
siesta: Stress tensor (static) (eV/Ang**3):
621
siesta: -0.049884 0.000000 -0.000000
622
siesta: 0.000000 0.004079 -0.000000
623
siesta: -0.000000 0.000000 -0.001261
624
siesta: -0.049414 -0.000000 0.000000
625
siesta: -0.000000 0.004351 -0.000000
626
siesta: 0.000000 0.000000 -0.001261
625
628
siesta: Cell volume = 90.000000 Ang**3
627
630
siesta: Pressure (static):
628
631
siesta: Solid Molecule Units
629
siesta: 0.00017087 0.00025499 Ry/Bohr**3
630
siesta: 0.01568876 0.02341204 eV/Ang**3
631
siesta: 25.13643145 37.51063653 kBar
632
(Free)E+ p_basis*V_orbitals = -464.061386
633
(Free)Eharris+ p_basis*V_orbitals = -464.061386
632
siesta: 0.00016817 0.00025495 Ry/Bohr**3
633
siesta: 0.01544121 0.02340888 eV/Ang**3
634
siesta: 24.73981301 37.50557216 kBar
635
(Free)E+ p_basis*V_orbitals = -464.059985
636
(Free)Eharris+ p_basis*V_orbitals = -464.059985
635
siesta: Electric dipole (a.u.) = -0.000000 0.392837 -0.000000
636
siesta: Electric dipole (Debye) = -0.000000 0.998492 -0.000000
638
siesta: Electric dipole (a.u.) = -0.000000 0.392858 -0.000000
639
siesta: Electric dipole (Debye) = -0.000000 0.998546 -0.000000
637
640
Dipole moment in unit cell = -0.0000 0.9985 -0.0000 D
638
Electric field for dipole correction = 0.000000 -0.016256 0.000000 Ry/Bohr/e
641
Electric field for dipole correction = 0.000000 -0.016257 0.000000 Ry/Bohr/e
640
dhscf: Vacuum level (max, mean) = 1.318911 0.061190 eV
641
>> End of run: 2-JUL-2017 12:02:51
643
dhscf: Vacuum level (max, mean) = 1.318979 0.061193 eV
644
>> End of run: 10-JUN-2018 21:47:01