481
504
nrows_g=25 nrows=4 sparsity=.1600 nnzs=100, refcount: 8>
482
505
<dData2D:DM n=100 m=1, refcount: 1>
485
507
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 25
486
508
New grid distribution: 1
493
7 1: 24 10: 18 11: 14
494
8 1: 24 10: 18 15: 18
515
7 1: 40 16: 30 17: 23
516
8 1: 40 16: 30 24: 30
496
InitMesh: MESH = 48 x 36 x 36 = 62208
497
InitMesh: (bp) = 24 x 18 x 18 = 7776
498
InitMesh: Mesh cutoff (required, used) = 100.000 108.450 Ry
499
ExtMesh (bp) on 0 = 60 x 45 x 41 = 110700
518
InitMesh: MESH = 80 x 60 x 60 = 288000
519
InitMesh: (bp) = 40 x 30 x 30 = 36000
520
InitMesh: Mesh cutoff (required, used) = 300.000 301.251 Ry
521
ExtMesh (bp) on 0 = 100 x 71 x 64 = 454400
500
522
New grid distribution: 2
523
1 13: 40 10: 30 1: 10
529
7 13: 40 9: 30 11: 30
509
531
New grid distribution: 3
532
1 18: 40 11: 30 1: 13
534
3 18: 40 1: 10 14: 30
538
7 18: 40 11: 30 14: 30
539
8 1: 17 11: 30 14: 30
518
540
Setting up quadratic distribution...
519
ExtMesh (bp) on 0 = 54 x 49 x 42 = 111132
520
PhiOnMesh: Number of (b)points on node 0 = 1404
521
PhiOnMesh: nlist on node 0 = 5706
541
ExtMesh (bp) on 0 = 88 x 77 x 66 = 447216
542
PhiOnMesh: Number of (b)points on node 0 = 5880
543
PhiOnMesh: nlist on node 0 = 22106
523
545
stepf: Fermi-Dirac step function
525
547
siesta: Program's energy decomposition (eV):
526
siesta: Ebs = -82.596389
548
siesta: Ebs = -82.742818
527
549
siesta: Eions = 815.854478
528
siesta: Ena = 175.154321
529
siesta: Ekin = 377.447626
530
siesta: Enl = -69.279636
550
siesta: Ena = 175.155695
551
siesta: Ekin = 377.191027
552
siesta: Enl = -69.193018
531
553
siesta: Eso = 0.000000
532
554
siesta: Eldau = 0.000000
533
siesta: DEna = -17.485587
534
siesta: DUscf = 2.079729
555
siesta: DEna = -17.345904
556
siesta: DUscf = 2.064188
535
557
siesta: DUext = 0.000000
536
siesta: Exc = -117.084527
558
siesta: Enegf = 0.000000
559
siesta: Exc = -117.026754
537
560
siesta: eta*DQ = 0.000000
538
561
siesta: Emadel = 0.000000
539
562
siesta: Emeta = 0.000000
540
563
siesta: Emolmec = 0.000000
541
564
siesta: Ekinion = 0.000000
542
siesta: Eharris = -466.915086
543
siesta: Etot = -465.022554
544
siesta: FreeEng = -465.022554
565
siesta: Eharris = -466.918545
566
siesta: Etot = -465.009246
567
siesta: FreeEng = -465.009246
546
569
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
547
scf: 1 -466.915086 -465.022554 -465.022554 1.440055 -7.550555 7.289465
548
timer: Routine,Calls,Time,% = IterSCF 1 0.019 1.91
549
scf: 2 -466.229171 -465.736771 -465.736771 0.060374 -6.356303 2.856723
550
scf: 3 -465.849998 -465.832491 -465.832491 0.028600 -5.546675 0.339405
551
scf: 4 -465.838244 -465.835551 -465.835551 0.010180 -5.473305 0.259232
552
scf: 5 -465.837819 -465.837136 -465.837136 0.021685 -5.262305 0.057958
553
scf: 6 -465.837308 -465.837234 -465.837234 0.000428 -5.239571 0.030482
554
scf: 7 -465.837302 -465.837270 -465.837270 0.000895 -5.242348 0.023552
555
scf: 8 -465.837304 -465.837288 -465.837288 0.000902 -5.247376 0.015210
556
scf: 9 -465.837294 -465.837292 -465.837292 0.000728 -5.254576 0.005321
557
scf: 10 -465.837292 -465.837292 -465.837292 0.000124 -5.257626 0.003050
558
scf: 11 -465.837292 -465.837292 -465.837292 0.000048 -5.258024 0.001986
559
scf: 12 -465.837292 -465.837292 -465.837292 0.000049 -5.258134 0.000901
570
scf: 1 -466.918545 -465.009246 -465.009246 1.438514 -7.545638 7.261689
571
timer: Routine,Calls,Time,% = IterSCF 1 0.064 3.52
572
scf: 2 -466.203215 -465.715972 -465.715972 0.060020 -6.356774 2.849945
573
scf: 3 -465.828045 -465.810709 -465.810709 0.028430 -5.549738 0.339675
574
scf: 4 -465.816455 -465.813762 -465.813762 0.010108 -5.476165 0.258984
575
scf: 5 -465.816032 -465.815350 -465.815350 0.021595 -5.264285 0.057282
576
scf: 6 -465.815528 -465.815451 -465.815451 0.000480 -5.243146 0.030252
577
scf: 7 -465.815515 -465.815484 -465.815484 0.000863 -5.245630 0.023536
578
scf: 8 -465.815517 -465.815502 -465.815502 0.000837 -5.250199 0.015845
579
scf: 9 -465.815509 -465.815506 -465.815506 0.000736 -5.257371 0.005815
580
scf: 10 -465.815506 -465.815506 -465.815506 0.000154 -5.260759 0.003207
581
scf: 11 -465.815507 -465.815506 -465.815506 0.000045 -5.261243 0.002110
582
scf: 12 -465.815507 -465.815506 -465.815506 0.000048 -5.261399 0.000955
561
584
SCF Convergence by DM+H criterion
562
max |DM_out - DM_in| : 0.0000494587
563
max |H_out - H_in| (eV) : 0.0009011500
585
max |DM_out - DM_in| : 0.0000480098
586
max |H_out - H_in| (eV) : 0.0009551523
564
587
SCF cycle converged after 12 iterations
566
589
Using DM_out to compute the final energy and forces
567
590
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 25
569
siesta: E_KS(eV) = -465.8373
592
siesta: E_KS(eV) = -465.8155
571
siesta: E_KS - E_eggbox = -465.8373
594
siesta: E_KS - E_eggbox = -465.8155
573
596
siesta: Atomic forces (eV/Ang):
574
597
----------------------------------------
575
Tot -0.000000 -0.051182 -0.000000
576
----------------------------------------
578
Res 0.323521 sqrt( Sum f_i^2 / 3N )
579
----------------------------------------
580
Max 0.692611 constrained
598
Tot 0.000000 -0.006989 0.000000
599
----------------------------------------
601
Res 0.304365 sqrt( Sum f_i^2 / 3N )
602
----------------------------------------
603
Max 0.630783 constrained
582
Stress-tensor-Voigt (kbar): -6.56 -2.92 -1.01 0.00 0.00 -0.00
583
(Free)E + p*V (eV/cell) -465.3241
584
Target enthalpy (eV/cell) -465.8373
605
Stress-tensor-Voigt (kbar): -6.38 -2.21 -0.12 -0.00 0.00 0.00
606
(Free)E + p*V (eV/cell) -465.3889
607
Target enthalpy (eV/cell) -465.8155
586
609
siesta: Program's energy decomposition (eV):
587
siesta: Ebs = -104.363672
610
siesta: Ebs = -104.383482
588
611
siesta: Eions = 815.854478
589
siesta: Ena = 175.154321
590
siesta: Ekin = 353.864790
591
siesta: Enl = -63.181172
612
siesta: Ena = 175.155695
613
siesta: Ekin = 353.738784
614
siesta: Enl = -63.124446
592
615
siesta: Eso = 0.000000
593
616
siesta: Eldau = 0.000000
594
siesta: DEna = -3.376304
595
siesta: DUscf = 0.753300
617
siesta: DEna = -3.318182
618
siesta: DUscf = 0.751530
596
619
siesta: DUext = 0.000000
597
siesta: Exc = -113.197749
620
siesta: Enegf = 0.000000
621
siesta: Exc = -113.164409
598
622
siesta: eta*DQ = 0.000000
599
623
siesta: Emadel = 0.000000
600
624
siesta: Emeta = 0.000000
601
625
siesta: Emolmec = 0.000000
602
626
siesta: Ekinion = 0.000000
603
siesta: Eharris = -465.837292
604
siesta: Etot = -465.837292
605
siesta: FreeEng = -465.837292
627
siesta: Eharris = -465.815507
628
siesta: Etot = -465.815506
629
siesta: FreeEng = -465.815506
607
631
siesta: Final energy (eV):
608
siesta: Band Struct. = -104.363672
609
siesta: Kinetic = 353.864790
610
siesta: Hartree = 385.115734
632
siesta: Band Struct. = -104.383482
633
siesta: Kinetic = 353.738784
634
siesta: Hartree = 385.030483
611
635
siesta: Eldau = 0.000000
612
636
siesta: Eso = 0.000000
613
637
siesta: Ext. field = 0.000000
614
siesta: Exch.-corr. = -113.197749
615
siesta: Ion-electron = -1080.142359
616
siesta: Ion-ion = -11.477707
638
siesta: Enegf = 0.000000
639
siesta: Exch.-corr. = -113.164409
640
siesta: Ion-electron = -1079.909695
641
siesta: Ion-ion = -11.510669
617
642
siesta: Ekinion = 0.000000
618
siesta: Total = -465.837292
619
siesta: Fermi = -5.258134
643
siesta: Total = -465.815506
644
siesta: Fermi = -5.261399
621
646
siesta: Atomic forces (eV/Ang):
622
siesta: 1 0.000000 -0.692611 0.000000
623
siesta: 2 0.663491 0.322568 -0.000000
624
siesta: 3 -0.663491 0.322568 -0.000000
625
siesta: 4 -0.029434 -0.001854 -0.000000
626
siesta: 5 0.029434 -0.001854 -0.000000
647
siesta: 1 0.000000 -0.630783 0.000000
648
siesta: 2 0.627556 0.318919 -0.000000
649
siesta: 3 -0.627556 0.318919 -0.000000
650
siesta: 4 -0.016007 -0.007022 0.000000
651
siesta: 5 0.016007 -0.007022 0.000000
627
652
siesta: ----------------------------------------
628
siesta: Tot -0.000000 -0.051182 -0.000000
653
siesta: Tot 0.000000 -0.006989 0.000000
630
655
siesta: Stress tensor (static) (eV/Ang**3):
631
siesta: -0.004093 0.000000 0.000000
632
siesta: 0.000000 -0.001821 -0.000000
633
siesta: -0.000000 0.000000 -0.000628
656
siesta: -0.003984 0.000000 0.000000
657
siesta: -0.000000 -0.001379 0.000000
658
siesta: 0.000000 0.000000 -0.000074
635
660
siesta: Cell volume = 235.378012 Ang**3
637
662
siesta: Pressure (static):
638
663
siesta: Solid Molecule Units
639
siesta: 0.00002375 0.00000251 Ry/Bohr**3
640
siesta: 0.00218047 0.00023013 eV/Ang**3
641
siesta: 3.49354270 0.36871763 kBar
642
(Free)E+ p_basis*V_orbitals = -465.239517
643
(Free)Eharris+ p_basis*V_orbitals = -465.239517
664
siesta: 0.00001974 -0.00000047 Ry/Bohr**3
665
siesta: 0.00181251 -0.00004283 eV/Ang**3
666
siesta: 2.90398606 -0.06862476 kBar
667
(Free)E+ p_basis*V_orbitals = -465.217731
668
(Free)Eharris+ p_basis*V_orbitals = -465.217731
645
siesta: Electric dipole (a.u.) = -0.000000 0.560175 0.000000
646
siesta: Electric dipole (Debye) = -0.000000 1.423824 0.000000
647
>> End of run: 2-JUL-2017 11:10:39
670
siesta: Electric dipole (a.u.) = -0.000000 0.559593 -0.000000
671
siesta: Electric dipole (Debye) = -0.000000 1.422344 -0.000000
672
>> End of run: 5-NOV-2018 9:22:48