435
437
Initializing Density Matrix...
436
438
New grid distribution: 1
440
4 1: 27 15: 27 14: 25
445
7 1: 27 15: 27 14: 19
446
8 1: 27 15: 27 20: 25
442
448
InitMesh: MESH = 54 x 54 x 50 = 145800
443
449
InitMesh: (bp) = 27 x 27 x 25 = 18225
444
450
InitMesh: Mesh cutoff (required, used) = 100.000 103.859 Ry
445
ExtMesh (bp) on 0 = 75 x 62 x 61 = 283650
451
ExtMesh (bp) on 0 = 75 x 62 x 55 = 255750
446
452
New grid distribution: 2
450
4 15: 27 15: 27 1: 25
454
2 1: 14 15: 27 14: 25
456
4 15: 27 1: 14 14: 25
459
7 15: 27 15: 27 13: 25
460
8 15: 27 15: 27 1: 12
451
461
New grid distribution: 3
455
4 15: 27 15: 27 1: 25
463
2 15: 27 15: 27 1: 13
465
4 15: 27 1: 14 14: 25
468
7 1: 14 15: 27 14: 25
469
8 15: 27 15: 27 14: 25
456
470
Setting up quadratic distribution...
457
ExtMesh (bp) on 0 = 62 x 62 x 73 = 280612
458
PhiOnMesh: Number of (b)points on node 0 = 4900
459
PhiOnMesh: nlist on node 0 = 434081
471
ExtMesh (bp) on 0 = 62 x 62 x 60 = 230640
472
PhiOnMesh: Number of (b)points on node 0 = 2352
473
PhiOnMesh: nlist on node 0 = 208540
461
475
stepf: Fermi-Dirac step function
463
477
siesta: Program's energy decomposition (eV):
464
siesta: Ebs = -2441.068576
478
siesta: Ebs = -2441.057311
465
479
siesta: Eions = 34209.253345
466
siesta: Ena = 120.838889
467
siesta: Ekin = 24544.173063
468
siesta: Enl = -16016.742073
480
siesta: Ena = 120.841134
481
siesta: Ekin = 24544.173066
482
siesta: Enl = -16016.740983
469
483
siesta: DEna = 0.000005
470
484
siesta: DUscf = 0.000000
471
485
siesta: DUext = 0.000000
472
siesta: Exc = -26058.988350
486
siesta: Exc = -26058.988351
473
487
siesta: eta*DQ = 0.000000
474
488
siesta: Emadel = 0.000000
475
489
siesta: Emeta = 0.000000
476
490
siesta: Emolmec = 0.000000
477
491
siesta: Ekinion = 0.000000
478
siesta: Eharris = -51615.765935
479
siesta: Etot = -51619.971810
480
siesta: FreeEng = -51620.011759
492
siesta: Eharris = -51615.752425
493
siesta: Etot = -51619.968474
494
siesta: FreeEng = -51620.008422
482
496
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
483
scf: 1 -51615.7659 -51619.9718 -51620.0118 0.24801 -1.7952
484
timer: Routine,Calls,Time,% = IterSCF 1 7.539 51.23
485
scf: 2 -51613.7679 -51619.7096 -51619.7478 0.24098 -1.8728
486
scf: 3 -51601.7999 -51602.9260 -51602.9585 0.11698 -2.9525
487
scf: 4 -51601.5981 -51602.6732 -51602.7057 0.09025 -2.9096
488
scf: 5 -51601.3968 -51600.7450 -51600.7775 0.00094 -2.8059
489
scf: 6 -51601.3968 -51600.8376 -51600.8700 0.00112 -2.8065
490
scf: 7 -51601.3967 -51601.3053 -51601.3378 0.00020 -2.8053
491
scf: 8 -51601.3967 -51601.3495 -51601.3820 0.00007 -2.8052
497
scf: 1 -51615.7524 -51619.9685 -51620.0084 0.24802 -1.7952
498
timer: Routine,Calls,Time,% = IterSCF 1 2.835 47.63
499
scf: 2 -51613.7546 -51619.7058 -51619.7440 0.24099 -1.8728
500
scf: 3 -51601.7877 -51602.9151 -51602.9476 0.11698 -2.9524
501
scf: 4 -51601.5858 -51602.6624 -51602.6948 0.09024 -2.9095
502
scf: 5 -51601.3845 -51600.7328 -51600.7652 0.00094 -2.8059
503
scf: 6 -51601.3845 -51600.8253 -51600.8578 0.00112 -2.8064
504
scf: 7 -51601.3845 -51601.2930 -51601.3255 0.00020 -2.8052
505
scf: 8 -51601.3845 -51601.3373 -51601.3698 0.00007 -2.8051
493
507
SCF Convergence by dMax criterion
494
max |DM_out - DM_in|: 0.00007015
508
max |DM_out - DM_in|: 0.00007018
495
509
SCF cycle converged after 8 iterations
497
511
Using DM_out to compute the final energy and forces
499
siesta: E_KS(eV) = -51601.3967
513
siesta: E_KS(eV) = -51601.3845
501
siesta: E_KS - E_eggbox = -51601.3967
515
siesta: E_KS - E_eggbox = -51601.3845
503
517
siesta: Atomic forces (eV/Ang):
504
518
----------------------------------------
505
Tot 0.000000 0.000000 -0.000000
519
Tot -0.000000 -0.000000 0.000000
506
520
----------------------------------------
508
522
Res 0.000000 sqrt( Sum f_i^2 / 3N )
509
523
----------------------------------------
510
524
Max 0.000000 constrained
512
Stress-tensor-Voigt (kbar): -222.88 -222.88 -202.62 -0.00 -0.00 0.00
513
(Free)E + p*V (eV/cell) -51519.0835
514
Target enthalpy (eV/cell) -51601.4292
526
Stress-tensor-Voigt (kbar): -223.60 -223.60 -203.34 0.00 0.00 -0.00
527
(Free)E + p*V (eV/cell) -51518.7968
528
Target enthalpy (eV/cell) -51601.4170
516
530
mulliken: Atomic and Orbital Populations:
520
534
6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz
522
1 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
524
2 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
526
3 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
528
4 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
530
5 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
532
6 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
534
7 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
536
8 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
538
9 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
536
1 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
538
2 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
540
3 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
542
4 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
544
5 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
546
6 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
548
7 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
550
8 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
552
9 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
540
554
10 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
542
556
11 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
556
570
18 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
558
19 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
560
20 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
562
21 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
564
22 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
566
23 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
568
24 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
570
25 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
572
26 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
574
27 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
572
19 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
574
20 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
576
21 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
578
22 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
580
23 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
582
24 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
584
25 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
586
26 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
588
27 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.158 0.161
576
590
28 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
578
592
29 11.000 0.978 1.933 1.889 1.939 1.889 1.894 0.159 0.161
880
894
-5.70 -5.69 -5.69 -5.69 -5.69 -5.56 -5.56 -5.56 -5.56 -5.49
881
895
-5.49 -5.49 -5.49 -5.46 -5.40 -5.40 -5.40 -5.40 -5.36 -5.36
882
896
-5.36 -5.36 -5.31 -5.31 -5.31 -5.31 -5.28 -5.28 -5.28 -5.28
883
-5.05 -4.95 -4.95 -4.95 -4.95 -4.88 -4.88 -4.88 -4.88 -4.77
897
-5.05 -4.94 -4.94 -4.94 -4.94 -4.88 -4.88 -4.88 -4.88 -4.77
884
898
-4.77 -4.77 -4.77 -4.76 -4.76 -3.16 -3.16 -3.16 -3.16 -2.50
885
899
-2.44 -2.44 -2.44 -2.44 -0.75 -0.75 -0.75 -0.75 0.12 0.12
886
900
0.12 0.12 1.95 1.95 1.95 1.95 2.37 2.37 2.37 2.37
887
901
2.45 2.45 2.45 2.45 3.02 3.02 3.02 3.02 5.00 5.00
888
902
5.00 5.00 5.25 5.25 5.25 5.25 5.73 6.01 6.01 6.01
889
903
6.01 6.31 6.31 6.31 6.31 7.74 7.74 7.74 7.74 7.83
890
7.83 7.83 7.83 8.29 8.29 8.29 8.29 9.54 9.54 9.82
904
7.83 7.83 7.83 8.29 8.29 8.29 8.29 9.55 9.55 9.82
891
905
9.82 9.82 9.82 11.60 11.60 11.60 11.60 11.82 11.82 11.82
892
906
11.82 11.86 11.86 11.86 11.86 13.49 13.49 14.64 14.64 14.64
893
907
14.64 14.98 14.98 14.98 14.98 15.24 15.24 15.24 15.24 15.87
1383
1397
3.06 3.06 3.89 3.89 3.89 3.89 7.43 7.43 7.43 7.43
1384
1398
7.43 7.43 7.43 7.43 7.43 7.43 7.43 7.43 7.81 7.81
1385
1399
7.81 7.81 7.81 7.81 7.81 7.81 8.71 8.71 8.71 8.71
1386
12.86 12.86 12.86 12.86 12.86 12.86 12.86 12.86 14.82 14.82
1387
14.82 14.82 14.82 14.82 14.82 14.82 14.82 14.82 14.82 14.82
1400
12.86 12.86 12.86 12.86 12.86 12.86 12.86 12.86 14.81 14.81
1401
14.81 14.81 14.81 14.81 14.81 14.81 14.82 14.82 14.82 14.82
1388
1402
14.82 14.82 14.82 14.82 15.98 15.98 15.98 15.98 15.98 15.98
1389
1403
15.98 15.98 15.98 15.98 15.98 15.98 15.98 15.98 15.98 15.98
1390
1404
16.10 16.10 16.10 16.10 16.10 16.10 16.10 16.10 16.20 16.20
1391
1405
16.20 16.20 16.20 16.20 16.20 16.20 23.07 23.07 23.07 23.07
1392
1406
23.07 23.07 23.07 23.07
1393
siesta: Fermi energy = -2.805161 eV
1407
siesta: Fermi energy = -2.805117 eV
1395
1409
siesta: Program's energy decomposition (eV):
1396
siesta: Ebs = -2874.011171
1410
siesta: Ebs = -2873.983715
1397
1411
siesta: Eions = 34209.253345
1398
siesta: Ena = 120.838889
1399
siesta: Ekin = 23517.697641
1400
siesta: Enl = -15207.328039
1401
siesta: DEna = 32.732655
1402
siesta: DUscf = 13.196540
1412
siesta: Ena = 120.841134
1413
siesta: Ekin = 23517.758838
1414
siesta: Enl = -15207.364757
1415
siesta: DEna = 32.730289
1416
siesta: DUscf = 13.195440
1403
1417
siesta: DUext = 0.000000
1404
siesta: Exc = -25869.281076
1418
siesta: Exc = -25869.292092
1405
1419
siesta: eta*DQ = 0.000000
1406
1420
siesta: Emadel = 0.000000
1407
1421
siesta: Emeta = 0.000000
1408
1422
siesta: Emolmec = 0.000000
1409
1423
siesta: Ekinion = 0.000000
1410
siesta: Eharris = -51601.396735
1411
siesta: Etot = -51601.396734
1412
siesta: FreeEng = -51601.429219
1424
siesta: Eharris = -51601.384494
1425
siesta: Etot = -51601.384493
1426
siesta: FreeEng = -51601.416976
1414
1428
siesta: Final energy (eV):
1415
siesta: Band Struct. = -2874.011171
1416
siesta: Kinetic = 23517.697641
1417
siesta: Hartree = 3680.491675
1429
siesta: Band Struct. = -2873.983715
1430
siesta: Kinetic = 23517.758838
1431
siesta: Hartree = 3680.510131
1418
1432
siesta: Ext. field = 0.000000
1419
siesta: Exch.-corr. = -25869.281076
1420
siesta: Ion-electron = -25281.467588
1421
siesta: Ion-ion = -27648.837386
1433
siesta: Exch.-corr. = -25869.292092
1434
siesta: Ion-electron = -25281.526229
1435
siesta: Ion-ion = -27648.835141
1422
1436
siesta: Ekinion = 0.000000
1423
siesta: Total = -51601.396734
1437
siesta: Total = -51601.384493
1425
1439
siesta: Stress tensor (static) (eV/Ang**3):
1426
siesta: -0.139108 0.000000 0.000000
1427
siesta: -0.000000 -0.139108 -0.000000
1428
siesta: 0.000000 -0.000000 -0.126466
1440
siesta: -0.139558 0.000000 -0.000000
1441
siesta: 0.000000 -0.139558 0.000000
1442
siesta: -0.000000 0.000000 -0.126915
1430
1444
siesta: Cell volume = 610.445933 Ang**3
1432
1446
siesta: Pressure (static):
1433
1447
siesta: Solid Molecule Units
1434
siesta: 0.00146917 0.00146917 Ry/Bohr**3
1435
siesta: 0.13489430 0.13489430 eV/Ang**3
1436
siesta: 216.12683759 216.12683757 kBar
1437
(Free)E+ p_basis*V_orbitals = -51576.483969
1438
(Free)Eharris+ p_basis*V_orbitals = -51576.483969
1439
>> End of run: 3-OCT-2015 1:25:41
1448
siesta: 0.00147407 0.00147407 Ry/Bohr**3
1449
siesta: 0.13534393 0.13534393 eV/Ang**3
1450
siesta: 216.84723153 216.84723153 kBar
1451
(Free)E+ p_basis*V_orbitals = -51576.471726
1452
(Free)Eharris+ p_basis*V_orbitals = -51576.471726
1453
>> End of run: 13-JUN-2018 21:53:04