498
520
Max and min weights: 36.5155 1.8258
500
522
stepf: Fermi-Dirac step function
501
Max |\Delta rho(G)|: 0.553515
523
Max |\Delta rho(G)|: 0.553512
502
524
G2 rho_in(G) (R, C) Diff_rho(G) (R, C) damping
503
525
0.0000 7.99735 0.00000 0.00005 0.00000 0.0000
504
526
0.2082 7.09623 -0.00000 0.22812 -0.00000 1.0000
505
0.3347 6.83140 1.01687 0.21684 -0.33172 1.0000
506
0.3499 7.13367 0.00000 0.03460 -0.00000 1.0000
527
0.3347 6.83140 1.01687 0.21684 -0.33173 1.0000
528
0.3499 7.13367 0.00000 0.03460 0.00000 1.0000
507
529
0.5429 6.14953 0.73301 0.33894 -0.19687 1.0000
508
0.5581 6.36277 -0.00000 0.21595 -0.00000 1.0000
509
0.6846 6.13317 0.86508 0.20250 -0.25940 1.0000
530
0.5581 6.36277 -0.00000 0.21595 0.00000 1.0000
531
0.6846 6.13317 0.86508 0.20250 -0.25941 1.0000
510
532
0.8329 5.13483 -0.00000 0.55351 0.00000 1.0000
511
0.8928 5.54475 0.62654 0.29949 -0.15275 1.0000
512
1.1676 4.62331 0.18382 0.49421 0.01332 1.0000
533
0.8928 5.54475 0.62654 0.29949 -0.15276 1.0000
534
1.1676 4.62331 0.18382 0.49420 0.01332 1.0000
514
536
siesta: Program's energy decomposition (eV):
515
siesta: Ebs = -122.646898
537
siesta: Ebs = -122.646743
516
538
siesta: Eions = 815.854478
517
siesta: Ena = 175.154321
518
siesta: Ekin = 370.751247
519
siesta: Enl = -67.181676
539
siesta: Ena = 175.155695
540
siesta: Ekin = 370.751214
541
siesta: Enl = -67.181693
520
542
siesta: Eso = 0.000000
521
543
siesta: Eldau = 0.000000
522
siesta: DEna = -13.606312
523
siesta: DUscf = 1.705533
544
siesta: DEna = -13.606153
545
siesta: DUscf = 1.705518
524
546
siesta: DUext = 0.000000
525
siesta: Exc = -116.213094
547
siesta: Enegf = 0.000000
548
siesta: Exc = -116.213035
526
549
siesta: eta*DQ = 0.000000
527
550
siesta: Emadel = 0.000000
528
551
siesta: Emeta = 0.000000
529
552
siesta: Emolmec = 0.000000
530
553
siesta: Ekinion = 0.000000
531
554
siesta: Eharris = 0.000000
532
siesta: Etot = -465.244458
533
siesta: FreeEng = -465.244458
555
siesta: Etot = -465.242933
556
siesta: FreeEng = -465.242933
535
558
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
536
scf: 1 0.000000 -465.244458 -465.244458 1.438730 -4.254018 32.912074
537
timer: Routine,Calls,Time,% = IterSCF 1 0.022 2.14
538
Max |\Delta rho(G)|: 0.601170
559
scf: 1 0.000000 -465.242933 -465.242933 1.438866 -4.255291 32.912067
560
timer: Routine,Calls,Time,% = IterSCF 1 0.015 0.94
561
Max |\Delta rho(G)|: 0.601176
539
562
G2 rho_in(G) (R, C) Diff_rho(G) (R, C) damping
540
563
0.0000 7.99740 0.00000 0.00055 0.00000 0.0000
541
564
0.2082 7.32435 -0.00000 -0.14664 0.00000 1.0000
542
0.3347 7.04824 0.68516 -0.20261 0.33099 1.0000
543
0.3499 7.16827 -0.00000 -0.11814 0.00000 1.0000
544
0.5429 6.48847 0.53615 -0.29526 0.24828 1.0000
545
0.5581 6.57872 -0.00000 -0.23417 0.00000 1.0000
546
0.6846 6.33567 0.60568 -0.27699 0.27297 1.0000
565
0.3347 7.04824 0.68515 -0.20261 0.33100 1.0000
566
0.3499 7.16827 0.00000 -0.11814 -0.00000 1.0000
567
0.5429 6.48847 0.53614 -0.29526 0.24828 1.0000
568
0.5581 6.57872 0.00000 -0.23417 -0.00000 1.0000
569
0.6846 6.33567 0.60567 -0.27699 0.27298 1.0000
547
570
0.8329 5.68834 0.00000 -0.43303 -0.00000 1.0000
548
0.8928 5.84424 0.47379 -0.34852 0.20413 1.0000
549
1.1676 5.11752 0.19714 -0.47048 0.07763 1.0000
550
scf: 2 0.000000 -463.922277 -463.922277 0.175611 -0.152933 6.304091
551
Max |\Delta rho(G)|: 0.236366
571
0.8928 5.84424 0.47378 -0.34852 0.20414 1.0000
572
1.1676 5.11751 0.19714 -0.47048 0.07763 1.0000
573
scf: 2 0.000000 -463.920719 -463.920719 0.175605 -0.154232 6.304074
574
Max |\Delta rho(G)|: 0.236372
552
575
G2 rho_in(G) (R, C) Diff_rho(G) (R, C) damping
553
576
0.0000 7.99767 0.00000 -0.00023 0.00000 0.0000
554
0.2082 7.25102 -0.00000 0.05647 -0.00000 1.0000
577
0.2082 7.25103 -0.00000 0.05647 0.00000 1.0000
555
578
0.3347 6.94694 0.85065 0.08036 -0.11812 1.0000
556
0.3499 7.10920 -0.00000 0.04817 0.00000 1.0000
557
0.5429 6.34084 0.66029 0.11612 -0.08640 1.0000
558
0.5581 6.46163 -0.00000 0.09289 0.00000 1.0000
559
0.6846 6.19718 0.74216 0.11136 -0.09729 1.0000
579
0.3499 7.10920 0.00000 0.04817 -0.00000 1.0000
580
0.5429 6.34084 0.66028 0.11612 -0.08640 1.0000
581
0.5581 6.46163 0.00000 0.09289 -0.00000 1.0000
582
0.6846 6.19718 0.74216 0.11137 -0.09730 1.0000
560
583
0.8329 5.47183 0.00000 0.16812 -0.00000 1.0000
561
0.8928 5.66998 0.57586 0.13897 -0.07076 1.0000
562
1.1676 4.88228 0.23596 0.18473 -0.02052 1.0000
563
scf: 3 0.000000 -465.541503 -465.541503 0.175032 -3.072266 4.756217
584
0.8928 5.66998 0.57585 0.13897 -0.07076 1.0000
585
1.1676 4.88227 0.23595 0.18473 -0.02052 1.0000
586
scf: 3 0.000000 -465.539964 -465.539964 0.175039 -3.073589 4.756249
564
587
Max |\Delta rho(G)|: 0.011249
565
588
G2 rho_in(G) (R, C) Diff_rho(G) (R, C) damping
566
0.0000 7.99755 0.00000 0.00003 0.00000 0.0000
567
0.2082 7.27116 -0.00000 0.00165 -0.00000 1.0000
568
0.3347 6.97559 0.80854 0.00431 -0.00525 1.0000
569
0.3499 7.12637 -0.00000 0.00181 0.00000 1.0000
589
0.0000 7.99756 0.00000 0.00003 0.00000 0.0000
590
0.2082 7.27116 -0.00000 0.00165 0.00000 1.0000
591
0.3347 6.97559 0.80853 0.00431 -0.00525 1.0000
592
0.3499 7.12637 0.00000 0.00181 -0.00000 1.0000
570
593
0.5429 6.38224 0.62948 0.00452 -0.00321 1.0000
571
0.5581 6.49475 -0.00000 0.00289 0.00000 1.0000
594
0.5581 6.49475 0.00000 0.00289 -0.00000 1.0000
572
595
0.6846 6.23688 0.70747 0.00496 -0.00383 1.0000
573
596
0.8329 5.53177 0.00000 0.00427 -0.00000 1.0000
574
0.8928 5.71953 0.55063 0.00492 -0.00224 1.0000
597
0.8928 5.71953 0.55062 0.00492 -0.00224 1.0000
575
598
1.1676 4.94814 0.22864 0.00452 0.00060 1.0000
576
scf: 4 0.000000 -465.840579 -465.840579 0.054615 -2.193686 1.373766
599
scf: 4 0.000000 -465.839056 -465.839056 0.054619 -2.194989 1.373794
577
600
Max |\Delta rho(G)|: 0.006426
578
601
G2 rho_in(G) (R, C) Diff_rho(G) (R, C) damping
579
602
0.0000 7.99757 0.00000 0.00002 0.00000 0.0000
580
0.2082 7.27186 -0.00000 0.00028 -0.00000 1.0000
581
0.3347 6.97763 0.80612 0.00141 -0.00163 1.0000
582
0.3499 7.12719 -0.00000 0.00055 0.00000 1.0000
603
0.2082 7.27186 -0.00000 0.00028 0.00000 1.0000
604
0.3347 6.97763 0.80611 0.00141 -0.00163 1.0000
605
0.3499 7.12719 0.00000 0.00055 -0.00000 1.0000
583
606
0.5429 6.38428 0.62804 0.00120 -0.00098 1.0000
584
0.5581 6.49600 -0.00000 0.00066 0.00000 1.0000
607
0.5581 6.49600 0.00000 0.00066 -0.00000 1.0000
585
608
0.6846 6.23917 0.70574 0.00154 -0.00113 1.0000
586
0.8329 5.53353 0.00000 0.00060 0.00000 1.0000
587
0.8928 5.72171 0.54966 0.00129 -0.00064 1.0000
588
1.1676 4.94997 0.22903 0.00067 0.00021 1.0000
589
scf: 5 0.000000 -465.840669 -465.840669 0.000956 -2.167317 0.030520
609
0.8329 5.53352 0.00000 0.00060 0.00000 1.0000
610
0.8928 5.72171 0.54965 0.00129 -0.00064 1.0000
611
1.1676 4.94997 0.22902 0.00067 0.00021 1.0000
612
scf: 5 0.000000 -465.839146 -465.839146 0.000956 -2.168619 0.030522
590
613
Max |\Delta rho(G)|: 0.003310
591
614
G2 rho_in(G) (R, C) Diff_rho(G) (R, C) damping
592
615
0.0000 7.99758 0.00000 0.00001 0.00000 0.0000
593
616
0.2082 7.27207 -0.00000 -0.00007 0.00000 1.0000
594
0.3347 6.97876 0.80482 0.00010 -0.00008 1.0000
595
0.3499 7.12762 -0.00000 0.00006 -0.00000 1.0000
617
0.3347 6.97877 0.80481 0.00010 -0.00008 1.0000
618
0.3499 7.12762 0.00000 0.00006 0.00000 1.0000
596
619
0.5429 6.38523 0.62727 0.00000 -0.00007 1.0000
597
0.5581 6.49651 -0.00000 -0.00002 -0.00000 1.0000
620
0.5581 6.49651 0.00000 -0.00002 0.00000 1.0000
598
621
0.6846 6.24040 0.70484 0.00011 -0.00005 1.0000
599
622
0.8329 5.53395 0.00000 -0.00020 -0.00000 1.0000
600
0.8928 5.72272 0.54916 0.00002 -0.00004 1.0000
601
1.1676 4.95045 0.22922 -0.00017 -0.00004 1.0000
602
scf: 6 0.000000 -465.840672 -465.840672 0.000667 -2.158222 0.009081
623
0.8928 5.72272 0.54915 0.00002 -0.00004 1.0000
624
1.1676 4.95044 0.22921 -0.00017 -0.00004 1.0000
625
scf: 6 0.000000 -465.839148 -465.839148 0.000667 -2.159523 0.009082
603
626
Max |\Delta rho(G)|: 0.001519
604
627
G2 rho_in(G) (R, C) Diff_rho(G) (R, C) damping
605
0.0000 7.99758 0.00000 0.00000 0.00000 0.0000
606
0.2082 7.27204 -0.00000 0.00001 0.00000 1.0000
607
0.3347 6.97885 0.80474 0.00008 -0.00006 1.0000
608
0.3499 7.12767 -0.00000 0.00007 -0.00000 1.0000
628
0.0000 7.99759 0.00000 0.00000 0.00000 0.0000
629
0.2082 7.27204 -0.00000 0.00001 -0.00000 1.0000
630
0.3347 6.97885 0.80473 0.00008 -0.00006 1.0000
631
0.3499 7.12767 0.00000 0.00007 0.00000 1.0000
609
632
0.5429 6.38526 0.62721 0.00009 -0.00005 1.0000
610
0.5581 6.49652 -0.00000 0.00008 -0.00000 1.0000
633
0.5581 6.49652 0.00000 0.00008 0.00000 1.0000
611
634
0.6846 6.24050 0.70479 0.00013 -0.00005 1.0000
612
0.8329 5.53386 0.00000 0.00006 0.00000 1.0000
613
0.8928 5.72277 0.54912 0.00013 -0.00004 1.0000
635
0.8329 5.53385 0.00000 0.00006 0.00000 1.0000
636
0.8928 5.72277 0.54911 0.00013 -0.00004 1.0000
614
637
1.1676 4.95037 0.22919 0.00011 -0.00003 1.0000
615
scf: 7 0.000000 -465.840673 -465.840673 0.000501 -2.159207 0.003113
638
scf: 7 0.000000 -465.839150 -465.839150 0.000501 -2.160508 0.003113
616
639
Max |\Delta rho(G)|: 0.000727
617
640
G2 rho_in(G) (R, C) Diff_rho(G) (R, C) damping
618
641
0.0000 7.99759 0.00000 0.00000 0.00000 0.0000
619
0.2082 7.27204 -0.00000 0.00001 -0.00000 1.0000
620
0.3347 6.97886 0.80474 0.00008 -0.00004 1.0000
621
0.3499 7.12768 -0.00000 0.00007 -0.00000 1.0000
622
0.5429 6.38527 0.62721 0.00008 -0.00004 1.0000
623
0.5581 6.49653 -0.00000 0.00008 -0.00000 1.0000
624
0.6846 6.24052 0.70479 0.00013 -0.00004 1.0000
642
0.2082 7.27205 -0.00000 0.00001 0.00000 1.0000
643
0.3347 6.97886 0.80473 0.00008 -0.00004 1.0000
644
0.3499 7.12768 0.00000 0.00007 0.00000 1.0000
645
0.5429 6.38527 0.62720 0.00008 -0.00004 1.0000
646
0.5581 6.49653 0.00000 0.00008 0.00000 1.0000
647
0.6846 6.24052 0.70478 0.00013 -0.00004 1.0000
625
648
0.8329 5.53386 0.00000 0.00006 0.00000 1.0000
626
0.8928 5.72279 0.54912 0.00013 -0.00003 1.0000
627
1.1676 4.95039 0.22919 0.00011 -0.00002 1.0000
628
scf: 8 0.000000 -465.840673 -465.840673 0.000221 -2.159370 0.002221
649
0.8928 5.72279 0.54911 0.00013 -0.00003 1.0000
650
1.1676 4.95039 0.22918 0.00011 -0.00002 1.0000
651
scf: 8 0.000000 -465.839150 -465.839150 0.000221 -2.160671 0.002221
629
652
Max |\Delta rho(G)|: 0.000407
630
653
G2 rho_in(G) (R, C) Diff_rho(G) (R, C) damping
631
654
0.0000 7.99759 0.00000 0.00000 0.00000 0.0000
632
0.2082 7.27204 -0.00000 -0.00003 0.00000 1.0000
655
0.2082 7.27204 -0.00000 -0.00003 -0.00000 1.0000
633
656
0.3347 6.97885 0.80478 0.00004 -0.00002 1.0000
634
0.3499 7.12769 -0.00000 0.00002 -0.00000 1.0000
635
0.5429 6.38527 0.62724 0.00000 -0.00001 1.0000
636
0.5581 6.49655 -0.00000 -0.00000 -0.00000 1.0000
637
0.6846 6.24053 0.70482 0.00005 -0.00001 1.0000
638
0.8329 5.53389 0.00000 -0.00007 -0.00000 1.0000
657
0.3499 7.12770 0.00000 0.00002 0.00000 1.0000
658
0.5429 6.38527 0.62723 0.00000 -0.00001 1.0000
659
0.5581 6.49655 0.00000 -0.00000 0.00000 1.0000
660
0.6846 6.24053 0.70481 0.00005 -0.00001 1.0000
661
0.8329 5.53388 0.00000 -0.00007 0.00000 1.0000
639
662
0.8928 5.72281 0.54913 0.00002 -0.00001 1.0000
640
1.1676 4.95044 0.22919 -0.00005 -0.00001 1.0000
641
scf: 9 0.000000 -465.840673 -465.840673 0.000057 -2.158652 0.001250
663
1.1676 4.95043 0.22918 -0.00005 -0.00001 1.0000
664
scf: 9 0.000000 -465.839150 -465.839150 0.000057 -2.159953 0.001250
642
665
Max |\Delta rho(G)|: 0.000219
643
666
G2 rho_in(G) (R, C) Diff_rho(G) (R, C) damping
644
667
0.0000 7.99759 0.00000 0.00000 0.00000 0.0000
645
0.2082 7.27203 -0.00000 -0.00003 0.00000 1.0000
668
0.2082 7.27203 -0.00000 -0.00003 -0.00000 1.0000
646
669
0.3347 6.97887 0.80478 -0.00001 0.00001 1.0000
647
0.3499 7.12772 -0.00000 -0.00001 0.00000 1.0000
670
0.3499 7.12772 0.00000 -0.00001 0.00000 1.0000
648
671
0.5429 6.38528 0.62723 -0.00003 0.00001 1.0000
649
0.5581 6.49656 -0.00000 -0.00003 -0.00000 1.0000
650
0.6846 6.24058 0.70482 -0.00002 0.00002 1.0000
651
0.8329 5.53386 0.00000 -0.00009 -0.00000 1.0000
652
0.8928 5.72284 0.54913 -0.00004 0.00001 1.0000
672
0.5581 6.49656 0.00000 -0.00003 0.00000 1.0000
673
0.6846 6.24058 0.70481 -0.00002 0.00002 1.0000
674
0.8329 5.53386 0.00000 -0.00009 0.00000 1.0000
675
0.8928 5.72284 0.54912 -0.00004 0.00001 1.0000
653
676
1.1676 4.95043 0.22918 -0.00009 -0.00000 1.0000
654
scf: 10 0.000000 -465.840673 -465.840673 0.000033 -2.158272 0.000526
677
scf: 10 0.000000 -465.839150 -465.839150 0.000033 -2.159573 0.000525
656
679
SCF Convergence by FreeE+DM+H criterion
657
680
|FreeE_i-FreeE_(i-1)| (eV) < 0.00010000
658
max |DM_i - DM_(i-1)| : 0.0000325179
659
max |H_out - H_in| (eV) : 0.0005255327
681
max |DM_i - DM_(i-1)| : 0.0000325125
682
max |H_out - H_in| (eV) : 0.0005251997
660
683
SCF cycle converged after 10 iterations
662
685
Using DM_out to compute the final energy and forces
663
686
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
665
siesta: E_KS(eV) = -465.8407
688
siesta: E_KS(eV) = -465.8392
667
siesta: E_KS - E_eggbox = -465.8407
690
siesta: E_KS - E_eggbox = -465.8392
669
692
siesta: Atomic forces (eV/Ang):
670
693
----------------------------------------
671
Tot -0.000000 0.055959 -0.000000
672
----------------------------------------
674
Res 0.399208 sqrt( Sum f_i^2 / 3N )
675
----------------------------------------
676
Max 0.717323 constrained
694
Tot -0.000000 0.055957 0.000000
695
----------------------------------------
697
Res 0.379467 sqrt( Sum f_i^2 / 3N )
698
----------------------------------------
699
Max 0.690213 constrained
678
Stress-tensor-Voigt (kbar): -20.20 -3.67 22.43 0.00 0.00 0.00
679
(Free)E + p*V (eV/cell) -465.7700
680
Target enthalpy (eV/cell) -465.8407
701
Stress-tensor-Voigt (kbar): -19.92 -3.51 22.43 -0.00 0.00 0.00
702
(Free)E + p*V (eV/cell) -465.7903
703
Target enthalpy (eV/cell) -465.8392
682
705
siesta: Program's energy decomposition (eV):
683
siesta: Ebs = -104.738355
706
siesta: Ebs = -104.738417
684
707
siesta: Eions = 815.854478
685
siesta: Ena = 175.154321
686
siesta: Ekin = 350.782750
687
siesta: Enl = -61.959760
708
siesta: Ena = 175.155695
709
siesta: Ekin = 350.782718
710
siesta: Enl = -61.959769
688
711
siesta: Eso = 0.000000
689
712
siesta: Eldau = 0.000000
690
siesta: DEna = -1.777333
691
siesta: DUscf = 0.727276
713
siesta: DEna = -1.777176
714
siesta: DUscf = 0.727260
692
715
siesta: DUext = 0.000000
693
siesta: Exc = -112.913449
716
siesta: Enegf = 0.000000
717
siesta: Exc = -112.913399
694
718
siesta: eta*DQ = 0.000000
695
719
siesta: Emadel = 0.000000
696
720
siesta: Emeta = 0.000000
697
721
siesta: Emolmec = 0.000000
698
722
siesta: Ekinion = 0.000000
699
723
siesta: Eharris = 0.000000
700
siesta: Etot = -465.840673
701
siesta: FreeEng = -465.840673
724
siesta: Etot = -465.839150
725
siesta: FreeEng = -465.839150
703
727
siesta: Final energy (eV):
704
siesta: Band Struct. = -104.738355
705
siesta: Kinetic = 350.782750
706
siesta: Hartree = 382.616497
728
siesta: Band Struct. = -104.738417
729
siesta: Kinetic = 350.782718
730
siesta: Hartree = 382.616271
707
731
siesta: Eldau = 0.000000
708
732
siesta: Eso = 0.000000
709
733
siesta: Ext. field = 0.000000
710
siesta: Exch.-corr. = -112.913449
711
siesta: Ion-electron = -1072.820597
712
siesta: Ion-ion = -13.505875
734
siesta: Enegf = 0.000000
735
siesta: Exch.-corr. = -112.913399
736
siesta: Ion-electron = -1072.820239
737
siesta: Ion-ion = -13.504501
713
738
siesta: Ekinion = 0.000000
714
siesta: Total = -465.840673
715
siesta: Fermi = -2.158272
739
siesta: Total = -465.839150
740
siesta: Fermi = -2.159573
717
742
siesta: Atomic forces (eV/Ang):
718
siesta: 1 0.000000 -0.500420 -0.000000
719
siesta: 2 0.717323 0.278189 -0.000000
720
siesta: 3 -0.717323 0.278189 -0.000000
743
siesta: 1 0.000000 -0.458927 0.000000
744
siesta: 2 0.690213 0.257442 -0.000000
745
siesta: 3 -0.690213 0.257442 -0.000000
721
746
siesta: ----------------------------------------
722
siesta: Tot -0.000000 0.055959 -0.000000
747
siesta: Tot -0.000000 0.055957 0.000000
724
749
siesta: Stress tensor (static) (eV/Ang**3):
725
siesta: -0.012607 0.000000 0.000000
726
siesta: 0.000000 -0.002292 -0.000000
750
siesta: -0.012432 0.000000 0.000000
751
siesta: -0.000000 -0.002188 0.000000
727
752
siesta: 0.000000 0.000000 0.013998
729
754
siesta: Cell volume = 235.378012 Ang**3
731
756
siesta: Pressure (static):
732
757
siesta: Solid Molecule Units
733
siesta: 0.00000327 -0.00001817 Ry/Bohr**3
734
siesta: 0.00030024 -0.00166851 eV/Ang**3
735
siesta: 0.48104152 -2.67328127 kBar
736
(Free)E+ p_basis*V_orbitals = -465.255506
758
siesta: 0.00000226 -0.00001817 Ry/Bohr**3
759
siesta: 0.00020764 -0.00166855 eV/Ang**3
760
siesta: 0.33268738 -2.67333890 kBar
761
(Free)E+ p_basis*V_orbitals = -465.253983
737
762
(Free)Eharris+ p_basis*V_orbitals = 0.585167
739
siesta: Electric dipole (a.u.) = -0.000000 0.558168 0.000000
740
siesta: Electric dipole (Debye) = -0.000000 1.418722 0.000000
764
siesta: Electric dipole (a.u.) = -0.000000 0.558183 -0.000000
765
siesta: Electric dipole (Debye) = -0.000000 1.418761 -0.000000
742
dhscf: Vacuum level (max, mean) = 0.636881 -0.068246 eV
743
>> End of run: 2-JUL-2017 11:41:04
767
dhscf: Vacuum level (max, mean) = 0.636898 -0.068247 eV
768
>> End of run: 5-NOV-2018 10:50:23