388
393
stepf: Fermi-Dirac step function
390
395
siesta: Program's energy decomposition (eV):
391
siesta: Ebs = -106.410448
396
siesta: Ebs = -57.103613
392
397
siesta: Eions = 997.075652
393
siesta: Ena = 7.749557
394
siesta: Ekin = 793.398639
395
siesta: Enl = -647.930456
396
siesta: DEna = -7.119385
397
siesta: DUscf = 5.516928
398
siesta: Ena = 7.749609
399
siesta: Ekin = 905.676754
400
siesta: Enl = -744.047277
401
siesta: DEna = -1.197065
402
siesta: DUscf = 0.137118
398
403
siesta: DUext = 0.000000
399
siesta: Exc = -237.603400
404
siesta: Exc = -251.554153
400
405
siesta: eta*DQ = 0.000000
401
406
siesta: Emadel = 0.000000
402
407
siesta: Emeta = 0.000000
403
408
siesta: Emolmec = 0.000000
404
409
siesta: Ekinion = 0.000000
405
siesta: Eharris = -1084.975734
406
siesta: Etot = -1083.063771
407
siesta: FreeEng = -1083.100832
410
siesta: Eharris = -1085.803431
411
siesta: Etot = -1080.310667
412
siesta: FreeEng = -1080.368815
409
414
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
410
scf: 1 -1084.9757 -1083.0638 -1083.1008 0.62740 -9.1193
411
timer: Routine,Calls,Time,% = IterSCF 1 0.017 1.29
412
scf: 2 -1091.0367 -1077.2741 -1077.3322 1.20375 -0.7654
413
scf: 3 -1086.1550 -1079.9283 -1079.9865 0.45883 -3.3910
414
scf: 4 -1084.6411 -1081.2429 -1081.3010 0.12090 -4.8895
415
scf: 5 -1084.1553 -1082.0151 -1082.0732 0.17380 -5.7535
416
scf: 6 -1083.9963 -1082.5249 -1082.5830 0.17793 -6.2558
417
scf: 7 -1083.9439 -1082.8844 -1082.9426 0.16113 -6.5497
418
scf: 8 -1083.9267 -1083.1466 -1083.2047 0.13924 -6.7224
419
scf: 9 -1083.9211 -1083.3407 -1083.3988 0.12341 -6.8244
420
scf: 10 -1083.9196 -1083.4855 -1083.5435 0.13115 -6.8848
421
scf: 11 -1083.9223 -1083.5937 -1083.6502 0.20894 -6.9197
422
scf: 12 -1083.9482 -1083.6739 -1083.7198 0.41751 -6.9300
423
scf: 13 -1084.0115 -1083.7294 -1083.7657 0.52245 -6.8963
424
scf: 14 -1084.0021 -1083.7757 -1083.8124 0.50276 -6.9110
425
scf: 15 -1084.0045 -1083.8099 -1083.8464 0.50097 -6.9137
426
scf: 16 -1084.0063 -1083.8350 -1083.8715 0.49122 -6.9148
427
scf: 17 -1084.0016 -1083.8550 -1083.8917 0.48878 -6.9206
428
scf: 18 -1084.0079 -1083.8684 -1083.9049 0.48401 -6.9163
429
scf: 19 -1084.0004 -1083.8804 -1083.9171 0.48199 -6.9234
430
scf: 20 -1084.0085 -1083.8873 -1083.9237 0.47971 -6.9170
431
scf: 21 -1084.0000 -1083.8946 -1083.9314 0.47822 -6.9246
432
scf: 22 -1084.0087 -1083.8979 -1083.9343 0.47721 -6.9174
433
scf: 23 -1083.9998 -1083.9026 -1083.9394 0.47613 -6.9251
434
scf: 24 -1084.0088 -1083.9039 -1083.9403 0.47576 -6.9176
435
scf: 25 -1083.9997 -1083.9071 -1083.9439 0.47496 -6.9254
436
scf: 26 -1084.0089 -1083.9072 -1083.9437 0.47493 -6.9177
437
scf: 27 -1083.9997 -1083.9097 -1083.9465 0.47431 -6.9255
438
scf: 28 -1084.0089 -1083.9091 -1083.9455 0.47446 -6.9177
439
scf: 29 -1083.9997 -1083.9111 -1083.9479 0.47394 -6.9255
440
scf: 30 -1084.0089 -1083.9102 -1083.9466 0.47419 -6.9178
441
scf: 31 -1083.9997 -1083.9119 -1083.9487 0.47374 -6.9256
442
scf: 32 -1084.0089 -1083.9108 -1083.9472 0.47404 -6.9178
443
scf: 33 -1083.9997 -1083.9123 -1083.9491 0.47370 -6.9256
444
scf: 34 -1084.0089 -1083.9111 -1083.9476 0.47396 -6.9178
445
scf: 35 -1083.9997 -1083.9126 -1083.9494 0.47376 -6.9256
446
scf: 36 -1084.0089 -1083.9113 -1083.9477 0.47391 -6.9178
447
scf: 37 -1083.9997 -1083.9127 -1083.9495 0.47380 -6.9256
448
scf: 38 -1084.0089 -1083.9114 -1083.9478 0.47388 -6.9178
449
scf: 39 -1083.9997 -1083.9128 -1083.9496 0.47382 -6.9256
450
scf: 40 -1084.0089 -1083.9115 -1083.9479 0.47387 -6.9178
451
scf: 41 -1083.9997 -1083.9129 -1083.9497 0.47383 -6.9256
452
scf: 42 -1084.0089 -1083.9115 -1083.9479 0.47386 -6.9178
453
scf: 43 -1083.9997 -1083.9129 -1083.9497 0.47384 -6.9256
454
scf: 44 -1084.0089 -1083.9115 -1083.9480 0.47385 -6.9178
455
scf: 45 -1083.9997 -1083.9129 -1083.9497 0.47384 -6.9256
456
scf: 46 -1084.0089 -1083.9115 -1083.9480 0.47385 -6.9178
457
scf: 47 -1083.9997 -1083.9129 -1083.9497 0.47384 -6.9256
458
scf: 48 -1084.0089 -1083.9115 -1083.9480 0.47385 -6.9178
459
scf: 49 -1083.9997 -1083.9129 -1083.9497 0.47385 -6.9256
460
scf: 50 -1084.0089 -1083.9115 -1083.9480 0.47385 -6.9178
461
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
462
Geom step, scf iteration, dmax: 0 50 0.473849
415
scf: 1 -1085.8034 -1080.3107 -1080.3688 0.44034 -3.5707
416
timer: Routine,Calls,Time,% = IterSCF 1 0.015 1.34
417
scf: 2 -1085.1994 -1082.4819 -1082.5178 0.73246 -9.0579
418
scf: 3 -1084.2991 -1082.6719 -1082.7301 0.56102 -8.4412
419
scf: 4 -1084.1846 -1082.8284 -1082.8866 0.47679 -8.1988
420
scf: 5 -1084.1044 -1082.9597 -1083.0178 0.40523 -7.9962
421
scf: 6 -1084.0482 -1083.0711 -1083.1292 0.34450 -7.8271
422
scf: 7 -1084.0090 -1083.1667 -1083.2248 0.29298 -7.6859
423
scf: 8 -1083.9816 -1083.2494 -1083.3075 0.24930 -7.5680
424
scf: 9 -1083.9625 -1083.3216 -1083.3797 0.21228 -7.4697
425
scf: 10 -1083.9492 -1083.3849 -1083.4431 0.18089 -7.3876
426
scf: 11 -1083.9399 -1083.4409 -1083.4990 0.15428 -7.3192
427
scf: 12 -1083.9334 -1083.4904 -1083.5486 0.13171 -7.2621
428
scf: 13 -1083.9289 -1083.5345 -1083.5926 0.11255 -7.2145
429
scf: 14 -1083.9258 -1083.5737 -1083.6319 0.09629 -7.1748
430
scf: 15 -1083.9236 -1083.6088 -1083.6670 0.08248 -7.1418
431
scf: 16 -1083.9221 -1083.6402 -1083.6984 0.07073 -7.1142
432
scf: 17 -1083.9211 -1083.6684 -1083.7265 0.06073 -7.0912
433
scf: 18 -1083.9203 -1083.6936 -1083.7517 0.05222 -7.0721
434
scf: 19 -1083.9198 -1083.7162 -1083.7744 0.04495 -7.0561
435
scf: 20 -1083.9195 -1083.7366 -1083.7947 0.03875 -7.0428
436
scf: 21 -1083.9192 -1083.7548 -1083.8130 0.03346 -7.0317
437
scf: 22 -1083.9190 -1083.7713 -1083.8294 0.02892 -7.0225
438
scf: 23 -1083.9189 -1083.7860 -1083.8442 0.02504 -7.0148
439
scf: 24 -1083.9188 -1083.7993 -1083.8575 0.02171 -7.0084
440
scf: 25 -1083.9188 -1083.8113 -1083.8694 0.01885 -7.0031
441
scf: 26 -1083.9187 -1083.8220 -1083.8802 0.01639 -6.9986
442
scf: 27 -1083.9187 -1083.8317 -1083.8898 0.01427 -6.9949
443
scf: 28 -1083.9187 -1083.8404 -1083.8985 0.01244 -6.9919
444
scf: 29 -1083.9187 -1083.8482 -1083.9064 0.01086 -6.9893
445
scf: 30 -1083.9187 -1083.8553 -1083.9134 0.00950 -6.9872
446
scf: 31 -1083.9187 -1083.8616 -1083.9198 0.00837 -6.9854
447
scf: 32 -1083.9187 -1083.8673 -1083.9255 0.00740 -6.9839
448
scf: 33 -1083.9187 -1083.8725 -1083.9306 0.00654 -6.9827
449
scf: 34 -1083.9187 -1083.8771 -1083.9352 0.00579 -6.9817
450
scf: 35 -1083.9187 -1083.8812 -1083.9394 0.00514 -6.9808
451
scf: 36 -1083.9187 -1083.8850 -1083.9431 0.00456 -6.9801
452
scf: 37 -1083.9187 -1083.8883 -1083.9465 0.00405 -6.9795
453
scf: 38 -1083.9187 -1083.8914 -1083.9495 0.00360 -6.9790
454
scf: 39 -1083.9187 -1083.8941 -1083.9523 0.00320 -6.9786
455
scf: 40 -1083.9187 -1083.8966 -1083.9547 0.00285 -6.9783
456
scf: 41 -1083.9187 -1083.8988 -1083.9569 0.00254 -6.9780
457
scf: 42 -1083.9187 -1083.9008 -1083.9589 0.00226 -6.9778
458
scf: 43 -1083.9187 -1083.9025 -1083.9607 0.00202 -6.9776
459
scf: 44 -1083.9187 -1083.9042 -1083.9623 0.00180 -6.9774
460
scf: 45 -1083.9187 -1083.9056 -1083.9638 0.00161 -6.9773
461
scf: 46 -1083.9187 -1083.9069 -1083.9651 0.00144 -6.9772
462
scf: 47 -1083.9187 -1083.9081 -1083.9662 0.00129 -6.9771
463
scf: 48 -1083.9187 -1083.9091 -1083.9673 0.00115 -6.9770
464
scf: 49 -1083.9187 -1083.9101 -1083.9682 0.00103 -6.9770
465
scf: 50 -1083.9187 -1083.9110 -1083.9691 0.00092 -6.9769
466
scf: 51 -1083.9187 -1083.9117 -1083.9699 0.00083 -6.9769
467
scf: 52 -1083.9187 -1083.9124 -1083.9706 0.00074 -6.9768
468
scf: 53 -1083.9187 -1083.9130 -1083.9712 0.00066 -6.9768
469
scf: 54 -1083.9187 -1083.9136 -1083.9718 0.00059 -6.9768
470
scf: 55 -1083.9187 -1083.9141 -1083.9723 0.00053 -6.9768
471
scf: 56 -1083.9187 -1083.9146 -1083.9727 0.00048 -6.9767
472
scf: 57 -1083.9187 -1083.9150 -1083.9731 0.00043 -6.9767
473
scf: 58 -1083.9187 -1083.9153 -1083.9735 0.00038 -6.9767
474
scf: 59 -1083.9187 -1083.9157 -1083.9738 0.00035 -6.9767
475
scf: 60 -1083.9187 -1083.9160 -1083.9741 0.00031 -6.9767
476
scf: 61 -1083.9187 -1083.9162 -1083.9744 0.00028 -6.9767
477
scf: 62 -1083.9187 -1083.9165 -1083.9746 0.00025 -6.9767
478
scf: 63 -1083.9187 -1083.9167 -1083.9748 0.00022 -6.9767
479
scf: 64 -1083.9187 -1083.9169 -1083.9750 0.00020 -6.9767
480
scf: 65 -1083.9187 -1083.9171 -1083.9752 0.00018 -6.9767
481
scf: 66 -1083.9187 -1083.9172 -1083.9754 0.00016 -6.9767
482
scf: 67 -1083.9187 -1083.9174 -1083.9755 0.00015 -6.9767
483
scf: 68 -1083.9187 -1083.9175 -1083.9757 0.00013 -6.9767
484
scf: 69 -1083.9187 -1083.9176 -1083.9758 0.00012 -6.9767
485
scf: 70 -1083.9187 -1083.9177 -1083.9759 0.00011 -6.9767
486
scf: 71 -1083.9187 -1083.9178 -1083.9760 0.00010 -6.9767
488
SCF Convergence by dMax criterion
489
max |DM_out - DM_in|: 0.00009575
490
SCF cycle converged after 71 iterations
464
492
Using DM_out to compute the final energy and forces
466
siesta: E_KS(eV) = -1083.9129
494
siesta: E_KS(eV) = -1083.9187
468
siesta: E_KS - E_eggbox = -1083.9129
496
siesta: E_KS - E_eggbox = -1083.9187
470
498
siesta: Atomic forces (eV/Ang):
471
499
----------------------------------------
476
504
----------------------------------------
477
505
Max 0.000000 constrained
479
Stress-tensor-Voigt (kbar): 685.12 685.12 822.50 -2.52 -2.41 -2.41
480
(Free)E + p*V (eV/cell) -1091.7523
481
Target enthalpy (eV/cell) -1083.9493
507
Stress-tensor-Voigt (kbar): 730.97 730.97 730.97 -2.48 -2.48 -2.48
508
(Free)E + p*V (eV/cell) -1091.7804
509
Target enthalpy (eV/cell) -1083.9768
483
511
siesta: Program's energy decomposition (eV):
484
siesta: Ebs = -86.405006
512
siesta: Ebs = -86.344064
485
513
siesta: Eions = 997.075652
486
siesta: Ena = 7.749557
487
siesta: Ekin = 839.898325
488
siesta: Enl = -689.635686
489
siesta: DEna = -4.309661
490
siesta: DUscf = 2.542578
514
siesta: Ena = 7.749609
515
siesta: Ekin = 839.852560
516
siesta: Enl = -689.595133
517
siesta: DEna = -4.312600
518
siesta: DUscf = 2.535401
491
519
siesta: DUext = 0.000000
492
siesta: Exc = -243.082377
520
siesta: Exc = -243.072846
493
521
siesta: eta*DQ = 0.000000
494
522
siesta: Emadel = 0.000000
495
523
siesta: Emeta = 0.000000
496
524
siesta: Emolmec = 0.000000
497
525
siesta: Ekinion = 0.000000
498
siesta: Eharris = -1084.008867
499
siesta: Etot = -1083.912915
500
siesta: FreeEng = -1083.949349
526
siesta: Eharris = -1083.918661
527
siesta: Etot = -1083.918661
528
siesta: FreeEng = -1083.976808
502
530
siesta: Final energy (eV):
503
siesta: Band Struct. = -86.405006
504
siesta: Kinetic = 839.898325
505
siesta: Hartree = 161.349065
531
siesta: Band Struct. = -86.344064
532
siesta: Kinetic = 839.852560
533
siesta: Hartree = 161.320773
506
534
siesta: Ext. field = 0.000000
507
siesta: Exch.-corr. = -243.082377
508
siesta: Ion-electron = -1026.196025
509
siesta: Ion-ion = -815.881903
535
siesta: Exch.-corr. = -243.072846
536
siesta: Ion-electron = -1026.137297
537
siesta: Ion-ion = -815.881851
510
538
siesta: Ekinion = 0.000000
511
siesta: Total = -1083.912915
539
siesta: Total = -1083.918661
513
541
siesta: Stress tensor (static) (eV/Ang**3):
514
siesta: 0.427612 -0.001571 -0.001547
515
siesta: -0.001571 0.427612 -0.001547
516
siesta: -0.001506 -0.001506 0.513356
542
siesta: 0.456230 -0.001549 -0.001549
543
siesta: -0.001549 0.456230 -0.001549
544
siesta: -0.001549 -0.001549 0.456230
518
546
siesta: Cell volume = 17.104482 Ang**3
520
548
siesta: Pressure (static):
521
549
siesta: Solid Molecule Units
522
siesta: -0.00496853 -0.00496853 Ry/Bohr**3
523
siesta: -0.45619354 -0.45619354 eV/Ang**3
524
siesta: -730.91053706 -730.91053706 kBar
525
(Free)E+ p_basis*V_orbitals = -1083.909157
526
(Free)Eharris+ p_basis*V_orbitals = -1084.005109
527
>> End of run: 2-JUL-2017 11:57:40
550
siesta: -0.00496893 -0.00496893 Ry/Bohr**3
551
siesta: -0.45623020 -0.45623020 eV/Ang**3
552
siesta: -730.96927154 -730.96927154 kBar
553
(Free)E+ p_basis*V_orbitals = -1083.936617
554
(Free)Eharris+ p_basis*V_orbitals = -1083.936617
555
>> End of run: 10-JUN-2018 20:55:02