327
324
Folding of H and S is implicitly performed
328
325
<dSpData1D:S at geom step 0
329
326
<sparsity:sparsity for geom step 0
330
nrows_g=45 nrows=12 sparsity=.2667 nnzs=540, refcount: 7>
331
<dData1D:(new from dSpData1D) n=540, refcount: 1>
327
nrows_g=45 nrows=6 sparsity=.1333 nnzs=270, refcount: 7>
328
<dData1D:(new from dSpData1D) n=270, refcount: 1>
334
331
Initializing Density Matrix...
335
333
Attempting to read DM from file... Failed...
337
initdm: Initial spin polarization (Qup-Qdown) = 0.000000
338
DM after filling with atomic data:
339
<dSpData2D:(DM initialized from atoms)
334
DM filled with atomic data (user-defined):
335
<dSpData2D:DM initialized from atoms
340
336
<sparsity:sparsity for geom step 0
341
nrows_g=45 nrows=12 sparsity=.2667 nnzs=540, refcount: 8>
342
<dData2D:(DMatomic) n=540 m=4, refcount: 1>
337
nrows_g=45 nrows=6 sparsity=.1333 nnzs=270, refcount: 8>
338
<dData2D:DM n=270 m=4, refcount: 1>
341
initDM: Initial spin polarization (x,y,z) = 1.500000 0.000000 0.000000
343
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 45
344
344
New grid distribution: 1
348
4 1: 24 13: 24 21: 40
350
6 1: 24 13: 24 11: 20
351
7 1: 24 13: 24 21: 30
352
8 1: 24 13: 24 31: 40
350
354
InitMesh: MESH = 48 x 48 x 80 = 184320
351
355
InitMesh: (bp) = 24 x 24 x 40 = 23040
352
356
InitMesh: Mesh cutoff (required, used) = 150.000 157.914 Ry
353
ExtMesh (bp) on 0 = 76 x 64 x 72 = 350208
357
ExtMesh (bp) on 0 = 76 x 64 x 62 = 301568
354
358
New grid distribution: 2
358
4 1: 24 11: 24 15: 40
359
1 11: 24 11: 24 1: 14
361
3 11: 24 1: 10 15: 40
365
7 11: 24 11: 24 15: 40
366
8 1: 10 11: 24 15: 40
359
367
New grid distribution: 3
363
4 1: 24 12: 24 20: 40
368
1 12: 24 12: 24 1: 19
371
4 13: 24 1: 11 20: 40
374
7 12: 24 12: 24 20: 40
375
8 1: 11 12: 24 20: 40
364
376
Setting up quadratic distribution...
365
ExtMesh (bp) on 0 = 76 x 62 x 66 = 310992
366
PhiOnMesh: Number of (b)points on node 0 = 3360
367
PhiOnMesh: nlist on node 0 = 38525
368
cdiag-debug: Node=0, lwork= 4032>= lworkq= 2970, lrwork= 7813>= lrworkq= 7723, liwork= 664>= liworkq= 648
369
cdiag-debug: Node=1, lwork= 3888>= lworkq= 2970, lrwork= 6949>= lrworkq= 6859, liwork= 664>= liworkq= 648
370
cdiag-debug: Node=2, lwork= 3744>= lworkq= 2826, lrwork= 6949>= lrworkq= 6859, liwork= 664>= liworkq= 648
371
cdiag-debug: Node=3, lwork= 3600>= lworkq= 2826, lrwork= 6193>= lrworkq= 6103, liwork= 664>= liworkq= 648
377
ExtMesh (bp) on 0 = 66 x 66 x 66 = 287496
378
PhiOnMesh: Number of (b)points on node 0 = 2744
379
PhiOnMesh: nlist on node 0 = 21086
373
381
stepf: Fermi-Dirac step function
375
383
siesta: Program's energy decomposition (eV):
376
siesta: Ebs = 56.143121
384
siesta: Ebs = 55.995800
377
385
siesta: Eions = 2135.854221
378
386
siesta: Ena = 70.279099
379
siesta: Ekin = 2414.492742
380
siesta: Enl = -1485.490088
387
siesta: Ekin = 2414.470315
388
siesta: Enl = -1485.474853
381
389
siesta: Eso = 0.000000
382
390
siesta: Eldau = 0.000000
383
siesta: DEna = -13.299123
384
siesta: DUscf = 35.340154
391
siesta: DEna = -13.295674
392
siesta: DUscf = 35.289249
385
393
siesta: DUext = 0.000000
386
siesta: Exc = -1184.592360
394
siesta: Exc = -1184.586926
387
395
siesta: eta*DQ = 0.000000
388
396
siesta: Emadel = 0.000000
389
397
siesta: Emeta = 0.000000
390
398
siesta: Emolmec = 0.000000
391
399
siesta: Ekinion = 0.000000
392
siesta: Eharris = -2248.710145
393
siesta: Etot = -2299.123796
394
siesta: FreeEng = -2299.135877
400
siesta: Eharris = -2248.852404
401
siesta: Etot = -2299.173011
402
siesta: FreeEng = -2299.185079
396
404
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
397
scf: 1 -2248.710145 -2299.123796 -2299.135877 0.579063 -3.172959 33.172815
398
timer: Routine,Calls,Time,% = IterSCF 1 0.748 27.50
399
scf: 2 -2315.503438 -2307.662049 -2307.696591 0.041432 -3.046459 28.317669
400
scf: 3 -2199.952035 -2300.985277 -2301.242461 0.570708 -2.738393 25.757104
401
scf: 4 -1656.522483 -2043.435530 -2043.436473 0.536773 -2.408769 87.732466
402
scf: 5 -2160.383717 -2103.682903 -2103.693363 0.104785 -2.472011 77.652561
403
scf: 6 -1997.238852 -2282.252927 -2282.254913 1.114217 -3.184004 40.921776
404
scf: 7 -2294.285556 -2288.375865 -2288.379283 0.022969 -3.253185 38.364527
405
scf: 8 -2183.485732 -2240.586199 -2240.589416 0.356507 -1.438714 53.071726
406
scf: 9 -2351.736278 -2306.084541 -2306.161508 0.207771 -1.608169 27.187999
407
scf: 10 -1960.639489 -2235.516732 -2235.734309 0.798442 -1.783954 51.046029
408
scf: 11 -2254.305512 -2321.085499 -2321.317054 0.746832 -1.343180 15.394863
409
scf: 12 -2331.646593 -2327.582215 -2327.893386 0.117797 -1.378091 6.618631
410
scf: 13 -2329.458363 -2329.246551 -2329.589799 0.080772 -1.520298 0.784680
411
scf: 14 -2329.159720 -2329.224396 -2329.575113 0.016286 -1.505738 0.855863
412
scf: 15 -2329.125163 -2329.216753 -2329.565197 0.021307 -1.433537 1.266972
413
scf: 16 -2329.325411 -2329.292870 -2329.633306 0.049295 -1.551460 0.328564
414
scf: 17 -2329.295042 -2329.294369 -2329.640294 0.012445 -1.493998 0.140650
415
scf: 18 -2329.294028 -2329.294228 -2329.641033 0.002509 -1.485197 0.122545
416
scf: 19 -2329.305315 -2329.299421 -2329.646762 0.004968 -1.481103 0.145435
417
scf: 20 -2329.300616 -2329.300043 -2329.647730 0.001433 -1.477456 0.105785
418
scf: 21 -2329.303428 -2329.302509 -2329.651088 0.006034 -1.469130 0.128715
419
scf: 22 -2329.302781 -2329.302637 -2329.651207 0.000890 -1.469493 0.121832
420
scf: 23 -2329.303166 -2329.302913 -2329.651075 0.001843 -1.473739 0.123166
421
scf: 24 -2329.302812 -2329.302863 -2329.651103 0.000304 -1.472873 0.126208
422
scf: 25 -2329.303093 -2329.302801 -2329.651476 0.003201 -1.469451 0.111312
423
scf: 26 -2329.303610 -2329.303204 -2329.651760 0.001814 -1.471149 0.114405
424
scf: 27 -2329.302406 -2329.302807 -2329.651540 0.001736 -1.469195 0.109960
425
scf: 28 -2329.303419 -2329.303074 -2329.652064 0.002012 -1.466733 0.114971
426
scf: 29 -2329.303034 -2329.302998 -2329.651571 0.002788 -1.470623 0.107458
427
scf: 30 -2329.305143 -2329.304037 -2329.652678 0.001928 -1.469304 0.123256
428
scf: 31 -2329.303021 -2329.303378 -2329.651713 0.001634 -1.473063 0.107450
429
scf: 32 -2329.302562 -2329.302942 -2329.651337 0.001975 -1.472015 0.105465
430
scf: 33 -2329.303329 -2329.303108 -2329.651651 0.001101 -1.470660 0.105678
431
scf: 34 -2329.302654 -2329.302875 -2329.651582 0.001136 -1.468741 0.108810
432
scf: 35 -2329.304275 -2329.303374 -2329.651722 0.003335 -1.472267 0.132868
433
scf: 36 -2329.304577 -2329.303864 -2329.652266 0.004526 -1.473607 0.115674
434
scf: 37 -2329.302904 -2329.303294 -2329.651285 0.004749 -1.476270 0.109409
435
scf: 38 -2329.303110 -2329.303121 -2329.651120 0.001478 -1.475680 0.128889
436
scf: 39 -2329.304793 -2329.303793 -2329.651706 0.004285 -1.478192 0.112178
437
scf: 40 -2329.303631 -2329.303705 -2329.652323 0.002541 -1.470589 0.114527
438
scf: 41 -2329.304492 -2329.304062 -2329.653017 0.001985 -1.467483 0.116442
439
scf: 42 -2329.304966 -2329.304500 -2329.653580 0.001835 -1.466603 0.118933
440
scf: 43 -2329.304314 -2329.304407 -2329.653487 0.000253 -1.466518 0.119166
441
scf: 44 -2329.307606 -2329.305924 -2329.655176 0.002443 -1.465652 0.119826
442
scf: 45 -2329.306368 -2329.306146 -2329.655372 0.000289 -1.465876 0.118326
443
scf: 46 -2329.306819 -2329.306487 -2329.655468 0.001301 -1.468102 0.109469
444
scf: 47 -2329.308022 -2329.307276 -2329.656540 0.002422 -1.465418 0.103853
445
scf: 48 -2329.306725 -2329.306930 -2329.655947 0.001328 -1.467916 0.097575
446
scf: 49 -2329.309108 -2329.308216 -2329.657499 0.003059 -1.465590 0.058833
447
scf: 50 -2329.307910 -2329.308141 -2329.657400 0.001742 -1.466273 0.049086
448
scf: 51 -2329.308398 -2329.308308 -2329.657582 0.001329 -1.466077 0.042816
449
scf: 52 -2329.311024 -2329.308713 -2329.658134 0.002332 -1.466528 0.099614
450
scf: 53 -2329.307773 -2329.308234 -2329.657485 0.001713 -1.467943 0.071390
451
scf: 54 -2329.307264 -2329.307939 -2329.656996 0.002259 -1.468524 0.045021
452
scf: 55 -2329.307977 -2329.307966 -2329.657093 0.000721 -1.467579 0.042992
453
scf: 56 -2329.307414 -2329.307728 -2329.656699 0.001147 -1.469318 0.043057
454
scf: 57 -2329.308119 -2329.307922 -2329.656933 0.000572 -1.469077 0.042957
455
scf: 58 -2329.309157 -2329.308267 -2329.657543 0.002541 -1.466963 0.085464
456
scf: 59 -2329.308842 -2329.308591 -2329.657926 0.000490 -1.466218 0.121915
457
scf: 60 -2329.308850 -2329.308506 -2329.657754 0.000780 -1.467394 0.161986
458
scf: 61 -2329.308866 -2329.308687 -2329.658120 0.001387 -1.465283 0.075660
459
scf: 62 -2329.309101 -2329.308849 -2329.658627 0.002093 -1.462108 0.046212
460
scf: 63 -2329.308778 -2329.308810 -2329.658487 0.000591 -1.463037 0.043854
461
scf: 64 -2329.308741 -2329.308760 -2329.658252 0.000986 -1.464759 0.048296
462
scf: 65 -2329.308779 -2329.308767 -2329.658173 0.000387 -1.465554 0.053022
463
scf: 66 -2329.308237 -2329.308496 -2329.658322 0.001408 -1.461938 0.065643
464
scf: 67 -2329.308875 -2329.308685 -2329.658270 0.000784 -1.463936 0.056849
465
scf: 68 -2329.309019 -2329.308838 -2329.658584 0.001157 -1.462637 0.043930
466
scf: 69 -2329.309233 -2329.309035 -2329.658608 0.000543 -1.464005 0.042393
467
scf: 70 -2329.308900 -2329.308968 -2329.658605 0.000176 -1.463539 0.043351
468
scf: 71 -2329.308834 -2329.308901 -2329.658585 0.000154 -1.463296 0.043602
469
scf: 72 -2329.308337 -2329.308597 -2329.658446 0.001691 -1.463283 0.042647
470
scf: 73 -2329.308685 -2329.308641 -2329.658461 0.000361 -1.463527 0.042637
471
scf: 74 -2329.308594 -2329.308615 -2329.658529 0.000565 -1.462441 0.042562
472
scf: 75 -2329.308873 -2329.308744 -2329.658570 0.000281 -1.463171 0.042557
473
scf: 76 -2329.308756 -2329.308750 -2329.658605 0.000095 -1.463042 0.042555
474
scf: 77 -2329.309443 -2329.309086 -2329.659161 0.001656 -1.462129 0.042481
475
scf: 78 -2329.312761 -2329.310799 -2329.661218 0.006770 -1.460949 0.041904
476
scf: 79 -2329.310948 -2329.310872 -2329.661314 0.000300 -1.460939 0.041892
477
scf: 80 -2329.310061 -2329.310474 -2329.661060 0.000946 -1.460051 0.042025
478
scf: 81 -2329.311298 -2329.310879 -2329.661573 0.001766 -1.459559 0.041857
479
scf: 82 -2329.310108 -2329.310485 -2329.661080 0.001675 -1.459943 0.041990
480
scf: 83 -2329.310737 -2329.310609 -2329.661350 0.000909 -1.459305 0.041941
481
scf: 84 -2329.310922 -2329.310763 -2329.661581 0.000815 -1.459014 0.041868
482
scf: 85 -2329.310826 -2329.310794 -2329.661623 0.000166 -1.459038 0.041852
483
scf: 86 -2329.311288 -2329.311041 -2329.661789 0.001249 -1.460827 0.041722
484
scf: 87 -2329.311207 -2329.311124 -2329.661917 0.000445 -1.460626 0.041694
485
scf: 88 -2329.311636 -2329.311375 -2329.662218 0.001177 -1.460686 0.041607
486
scf: 89 -2329.312541 -2329.311941 -2329.662845 0.002426 -1.460895 0.041428
487
scf: 90 -2329.311528 -2329.311732 -2329.662577 0.000926 -1.461243 0.041486
488
scf: 91 -2329.311934 -2329.311833 -2329.662753 0.000531 -1.460664 0.041459
489
scf: 92 -2329.312858 -2329.312332 -2329.663308 0.002177 -1.460918 0.041293
490
scf: 93 -2329.311483 -2329.311898 -2329.662838 0.001873 -1.460585 0.041435
491
scf: 94 -2329.311913 -2329.311905 -2329.662839 0.000037 -1.460554 0.041440
492
scf: 95 -2329.311775 -2329.311840 -2329.662752 0.000280 -1.460725 0.041455
493
scf: 96 -2329.312136 -2329.311986 -2329.662961 0.000700 -1.460344 0.041408
494
scf: 97 -2329.312063 -2329.312025 -2329.662985 0.000132 -1.460526 0.041398
495
scf: 98 -2329.312845 -2329.312428 -2329.663397 0.001565 -1.460756 0.041296
496
scf: 99 -2329.313096 -2329.312755 -2329.663769 0.001505 -1.460997 0.041182
497
scf: 100 -2329.313906 -2329.313139 -2329.664211 0.001900 -1.460837 0.812775
498
scf: 101 -2329.311776 -2329.312457 -2329.663425 0.003290 -1.460819 0.053887
499
scf: 102 -2329.312718 -2329.312587 -2329.663568 0.000574 -1.460914 0.070357
500
scf: 103 -2329.311755 -2329.312159 -2329.663081 0.001944 -1.460654 0.048676
501
scf: 104 -2329.311652 -2329.311901 -2329.662776 0.001214 -1.460531 0.045075
502
scf: 105 -2329.312301 -2329.312100 -2329.662902 0.000574 -1.461050 0.058945
503
scf: 106 -2329.312149 -2329.312123 -2329.662846 0.000318 -1.461412 0.055836
504
scf: 107 -2329.313300 -2329.312700 -2329.663290 0.001740 -1.462821 0.055903
505
scf: 108 -2329.313496 -2329.313092 -2329.663587 0.000897 -1.463952 0.056416
506
scf: 109 -2329.309728 -2329.311059 -2329.661094 0.010329 -1.462667 0.062852
507
scf: 110 -2329.317893 -2329.313786 -2329.664560 0.014228 -1.463509 0.080339
508
scf: 111 -2329.314476 -2329.314119 -2329.664509 0.001322 -1.465851 0.068758
509
scf: 112 -2329.312535 -2329.313307 -2329.663918 0.002772 -1.463696 0.059390
510
scf: 113 -2329.313730 -2329.313515 -2329.663960 0.000465 -1.464752 0.059701
511
scf: 114 -2329.311099 -2329.312191 -2329.662508 0.005637 -1.463356 0.053252
512
scf: 115 -2329.310565 -2329.311700 -2329.662323 0.002126 -1.461577 0.049243
513
scf: 116 -2329.314509 -2329.313066 -2329.663827 0.006258 -1.462608 0.040837
514
scf: 117 -2329.313598 -2329.313332 -2329.664046 0.000773 -1.463083 0.040724
515
scf: 118 -2329.312526 -2329.312921 -2329.663628 0.001374 -1.462584 0.040937
516
scf: 119 -2329.312380 -2329.312651 -2329.663389 0.000896 -1.462072 0.041057
517
scf: 120 -2329.312798 -2329.312725 -2329.663488 0.000491 -1.462199 0.041040
518
scf: 121 -2329.312806 -2329.312762 -2329.663375 0.000828 -1.462335 0.040983
519
scf: 122 -2329.313347 -2329.313049 -2329.663709 0.001252 -1.462737 0.040841
520
scf: 123 -2329.312565 -2329.312804 -2329.663447 0.000947 -1.462300 0.040969
521
scf: 124 -2329.312967 -2329.312885 -2329.663543 0.000411 -1.462293 0.040949
522
scf: 125 -2329.315053 -2329.313918 -2329.664611 0.004506 -1.462538 0.040719
523
scf: 126 -2329.313109 -2329.313508 -2329.664206 0.001684 -1.462367 0.040813
524
scf: 127 -2329.314761 -2329.314131 -2329.664725 0.002286 -1.462693 0.041886
525
scf: 128 -2329.313876 -2329.314006 -2329.664641 0.000372 -1.462536 0.040726
526
scf: 129 -2329.313338 -2329.313666 -2329.664289 0.001489 -1.462485 0.040794
527
scf: 130 -2329.313526 -2329.313596 -2329.664217 0.000326 -1.462510 0.040800
528
scf: 131 -2329.313619 -2329.313608 -2329.664227 0.000057 -1.462627 0.040773
529
scf: 132 -2329.315132 -2329.314347 -2329.664924 0.002790 -1.463242 0.040535
530
scf: 133 -2329.316913 -2329.315581 -2329.665977 0.004141 -1.464552 0.040122
531
scf: 134 -2329.314243 -2329.314899 -2329.665439 0.002086 -1.463680 0.040368
532
scf: 135 -2329.315641 -2329.315268 -2329.665669 0.000853 -1.464367 0.040192
533
scf: 136 -2329.315422 -2329.315345 -2329.665700 0.000186 -1.464532 0.040140
534
scf: 137 -2329.314820 -2329.315079 -2329.665450 0.000992 -1.464330 0.040217
535
scf: 138 -2329.315126 -2329.315102 -2329.665516 0.000278 -1.464271 0.040249
536
scf: 139 -2329.314748 -2329.314924 -2329.665391 0.000472 -1.463962 0.040325
537
scf: 140 -2329.315131 -2329.315028 -2329.665415 0.000210 -1.464351 0.040261
538
scf: 141 -2329.313987 -2329.314489 -2329.664835 0.002307 -1.464347 0.040434
539
scf: 142 -2329.315258 -2329.314866 -2329.665226 0.001561 -1.464498 0.040335
540
scf: 143 -2329.317118 -2329.315958 -2329.666072 0.003434 -1.466352 0.040059
541
scf: 144 -2329.315656 -2329.315805 -2329.666062 0.000356 -1.465646 0.040171
542
scf: 145 -2329.316219 -2329.316008 -2329.666309 0.001015 -1.465474 0.040157
543
scf: 146 -2329.316358 -2329.316182 -2329.666434 0.000531 -1.465742 0.040115
544
scf: 147 -2329.317068 -2329.316620 -2329.666785 0.001448 -1.466177 0.040010
545
scf: 148 -2329.316108 -2329.316362 -2329.666589 0.000777 -1.465887 0.040091
546
scf: 149 -2329.316345 -2329.316354 -2329.666558 0.000170 -1.465937 0.040059
547
scf: 150 -2329.316508 -2329.316431 -2329.666629 0.000260 -1.466020 0.040034
548
scf: 151 -2329.316502 -2329.316466 -2329.666652 0.000091 -1.466061 0.040013
549
scf: 152 -2329.316605 -2329.316536 -2329.666727 0.000184 -1.466282 0.039978
550
scf: 153 -2329.316999 -2329.316766 -2329.666922 0.000696 -1.466599 0.039899
551
scf: 154 -2329.317414 -2329.317087 -2329.667197 0.001096 -1.466926 0.039837
552
scf: 155 -2329.316974 -2329.317030 -2329.667134 0.000264 -1.466885 0.039827
553
scf: 156 -2329.317168 -2329.317099 -2329.667183 0.000200 -1.466947 0.039805
554
scf: 157 -2329.316860 -2329.316979 -2329.667107 0.000368 -1.466889 0.039835
555
scf: 158 -2329.316904 -2329.316942 -2329.667074 0.000111 -1.466831 0.039850
556
scf: 159 -2329.316885 -2329.316913 -2329.667049 0.000069 -1.466774 0.039866
557
scf: 160 -2329.316821 -2329.316867 -2329.667012 0.000173 -1.466747 0.039870
558
scf: 161 -2329.316990 -2329.316928 -2329.667055 0.000171 -1.466808 0.039848
559
scf: 162 -2329.316777 -2329.316852 -2329.666999 0.000228 -1.466737 0.039872
560
scf: 163 -2329.316177 -2329.316512 -2329.666734 0.001065 -1.466401 0.039978
561
scf: 164 -2329.316617 -2329.316564 -2329.666775 0.000164 -1.466455 0.039961
562
scf: 165 -2329.316599 -2329.316581 -2329.666789 0.000068 -1.466462 0.039960
563
scf: 166 -2329.316773 -2329.316677 -2329.666860 0.000300 -1.466545 0.039934
564
scf: 167 -2329.316271 -2329.316473 -2329.666707 0.000655 -1.466375 0.039987
565
scf: 168 -2329.316467 -2329.316470 -2329.666703 0.000024 -1.466376 0.039984
566
scf: 169 -2329.316312 -2329.316391 -2329.666637 0.000257 -1.466284 0.040010
567
scf: 170 -2329.316774 -2329.316582 -2329.666790 0.000601 -1.466492 0.039948
568
scf: 171 -2329.316387 -2329.316484 -2329.666713 0.000335 -1.466416 0.039970
569
scf: 172 -2329.316636 -2329.316560 -2329.666771 0.000250 -1.466476 0.039951
570
scf: 173 -2329.316592 -2329.316576 -2329.666782 0.000040 -1.466492 0.039944
571
scf: 174 -2329.316528 -2329.316552 -2329.666764 0.000070 -1.466469 0.039953
572
scf: 175 -2329.316512 -2329.316532 -2329.666749 0.000061 -1.466448 0.039960
573
scf: 176 -2329.316462 -2329.316497 -2329.666722 0.000115 -1.466421 0.039968
574
scf: 177 -2329.316673 -2329.316585 -2329.666789 0.000288 -1.466492 0.039946
575
scf: 178 -2329.316452 -2329.316518 -2329.666737 0.000234 -1.466442 0.039959
576
scf: 179 -2329.316525 -2329.316522 -2329.666739 0.000009 -1.466443 0.039958
577
scf: 180 -2329.316543 -2329.316532 -2329.666746 0.000029 -1.466450 0.039954
578
scf: 181 -2329.316636 -2329.316584 -2329.666785 0.000159 -1.466498 0.039938
579
scf: 182 -2329.316575 -2329.316580 -2329.666782 0.000013 -1.466487 0.039943
580
scf: 183 -2329.316528 -2329.316554 -2329.666761 0.000096 -1.466467 0.039947
581
scf: 184 -2329.316574 -2329.316564 -2329.666768 0.000034 -1.466475 0.039945
582
scf: 185 -2329.316619 -2329.316591 -2329.666788 0.000079 -1.466495 0.039936
583
scf: 186 -2329.316592 -2329.316592 -2329.666788 0.000003 -1.466498 0.039935
584
scf: 187 -2329.316504 -2329.316548 -2329.666754 0.000128 -1.466448 0.039953
585
scf: 188 -2329.316676 -2329.316612 -2329.666803 0.000209 -1.466502 0.039936
586
scf: 189 -2329.316403 -2329.316507 -2329.666723 0.000343 -1.466415 0.039963
587
scf: 190 -2329.316576 -2329.316542 -2329.666749 0.000102 -1.466444 0.039952
588
scf: 191 -2329.316552 -2329.316547 -2329.666752 0.000015 -1.466446 0.039950
589
scf: 192 -2329.316578 -2329.316562 -2329.666765 0.000052 -1.466465 0.039946
590
scf: 193 -2329.315743 -2329.316149 -2329.666460 0.001358 -1.466153 0.040054
591
scf: 194 -2329.316333 -2329.316241 -2329.666528 0.000299 -1.466226 0.040030
592
scf: 195 -2329.314988 -2329.315603 -2329.666102 0.002304 -1.465955 0.040210
593
scf: 196 -2329.315902 -2329.315752 -2329.666197 0.000503 -1.466008 0.040170
594
scf: 197 -2329.316217 -2329.315983 -2329.666379 0.000732 -1.466227 0.040105
595
scf: 198 -2329.317047 -2329.316506 -2329.666842 0.001529 -1.466934 0.039952
596
scf: 199 -2329.317483 -2329.316988 -2329.667197 0.001646 -1.467286 0.039825
597
scf: 200 -2329.316620 -2329.316803 -2329.667021 0.000545 -1.466986 0.039876
598
:!: SCF did not converge in maximum number of steps.
405
scf: 1 -2248.852404 -2299.173011 -2299.185079 0.579096 -3.172516 33.149604
406
timer: Routine,Calls,Time,% = IterSCF 1 0.245 19.77
407
scf: 2 -421.661027 -1765.186664 -1765.186664 1.109572 -2.521974145.715381
408
scf: 3 -2224.927830 -2015.160257 -2015.160486 0.428970 -2.278664 92.356001
409
scf: 4 -1594.779693 -1817.987228 -1817.987228 0.293285 -1.964496127.583098
410
scf: 5 -1655.282399 -1738.416577 -1738.416577 0.312626 -3.166048159.837687
411
scf: 6 2296.135430 -1178.233588 -1178.233590 4.361403-17.722020230.839882
412
scf: 7 -2750.700319 -2080.012764 -2080.310665 4.353924 -5.742576 89.528393
413
scf: 8 106.354402 -1734.162251 -1734.162251 0.973204 -3.181232163.262727
414
scf: 9 -1950.377403 -1845.595755 -1845.595755 0.349926 -2.004410121.465707
415
scf: 10 905.351521 -1569.540827 -1569.862339 3.766419 1.698367158.364862
416
scf: 11 -1891.643361 -1737.106509 -1737.439910 3.098313 0.307536134.830313
417
scf: 12 -1408.664323 -1576.589416 -1576.771094 2.169636 1.178774157.306274
418
scf: 13 51.800262 -1852.698021 -1852.698021 2.906125 -2.237156121.031431
419
scf: 14 -1855.459366 -1854.080124 -1854.080124 0.005061 -2.252082120.804724
420
scf: 15 -1795.384700 -1825.043852 -1825.043852 0.082131 -2.227593126.935119
421
scf: 16 -1948.081062 -1890.867664 -1890.867664 0.316152 -3.594827110.771494
422
scf: 17 1595.554179 -1345.359557 -1345.400518 4.952441 1.377905197.812647
423
scf: 18 -2576.950723 -2046.378958 -2046.689478 4.892332 -2.068777 94.899835
424
scf: 19 -2212.701156 -2132.905996 -2133.464797 0.723769 -2.289842 83.399359
425
scf: 20 -1378.103646 -1793.791079 -1793.939527 1.945087 0.047979130.671134
426
scf: 21 139.938859 -1795.183159 -1795.183159 2.456115 -5.900578144.165741
427
scf: 22 -2401.078506 -2308.361059 -2308.608555 0.854492 -7.752212 21.209742
428
scf: 23 -1012.944937 -1855.612240 -1855.612240 0.840471 -2.650280118.784466
429
scf: 24 -797.107520 -2035.585613 -2035.930143 0.971107 -1.481521 93.571783
430
scf: 25 -2378.686231 -2232.929012 -2232.966493 1.052663 -2.937225 61.084548
431
scf: 26 -2352.285588 -2303.269881 -2303.344048 0.225421 -3.474488 32.055189
432
scf: 27 -2333.339624 -2325.679874 -2325.981698 0.288837 -3.774842 12.276688
433
scf: 28 -1416.539908 -2032.009440 -2032.010027 0.792320 -3.230482 87.661503
434
scf: 29 -1729.079199 -1887.847936 -1887.847936 0.215769 -2.337953111.178727
435
scf: 30 -733.377100 -2011.220580 -2011.478386 1.103738 -0.446382 88.326606
436
scf: 31 -2379.509136 -2230.438559 -2230.490898 1.140208 -3.111154 62.079808
437
scf: 32 -2204.911082 -2217.842355 -2217.917575 0.034959 -2.916108 66.137111
438
scf: 33 -660.886091 -1901.555617 -1901.555617 1.056546 -2.369872108.946350
439
scf: 34 -1914.997754 -1908.290174 -1908.290174 0.011966 -2.381953107.778365
440
scf: 35 551.219327 -1653.599879 -1653.878279 2.123369 3.062065131.694663
441
scf: 36 -2265.221638 -1984.979904 -1985.257724 1.170274 -0.729296 93.856665
442
scf: 37 -2295.066684 -2157.532260 -2158.026484 0.843675 -1.661298 77.730739
443
scf: 38 -2377.212980 -2286.811385 -2286.830564 0.302620 -3.199943 39.999355
444
scf: 39 -932.154381 -1939.401627 -1939.401628 1.065731 -2.537738102.565380
445
scf: 40 -2465.570798 -2292.471862 -2292.724208 0.501417 -3.191562 28.525910
446
scf: 41 -1799.282468 -2192.837657 -2193.026136 0.663680 -2.055458 72.374124
447
scf: 42 -843.352277 -1966.361384 -1966.361389 1.097499 -2.683160 98.533628
448
scf: 43 -1501.554414 -2188.243498 -2188.543035 1.102490 -1.464023 70.361319
449
scf: 44 -2378.531650 -2306.636439 -2306.685185 0.320120 -2.574026 28.902204
450
scf: 45 -1124.980318 -1979.374146 -1979.375193 1.120666 -1.611514 98.626334
451
scf: 46 -2045.829690 -2013.045993 -2013.073995 0.057842 -1.177694 94.451979
452
scf: 47 -1837.924334 -1927.915147 -1927.915573 0.122392 -1.239162107.272109
453
scf: 48 -1626.342187 -2218.931817 -2219.037965 1.167445 -1.934490 65.145569
454
scf: 49 -2085.058038 -2156.811251 -2157.171950 0.687307 -1.447136 71.619971
455
scf: 50 -2146.569287 -2151.845604 -2152.149636 0.147321 -1.029642 69.749216
456
scf: 51 -2258.892237 -2214.527327 -2214.866954 1.369653 -5.240849 71.025626
457
scf: 52 -1073.936189 -1984.642494 -1984.776217 6.113574 6.395916125.636235
458
scf: 53 -2241.631656 -2316.779591 -2317.039150 5.913615 -3.867178 23.234546
459
scf: 54 -2216.707543 -2300.169408 -2300.504637 0.441637 -2.308978 26.255540
460
scf: 55 -2323.582676 -2312.764275 -2313.144467 0.112037 -2.152262 19.319544
461
scf: 56 -2326.649376 -2320.324713 -2320.699762 0.057938 -2.296415 12.865610
462
scf: 57 -2318.693717 -2320.250066 -2320.552280 0.390387 -0.834379 19.438709
463
scf: 58 -2325.542629 -2328.489919 -2328.752488 0.337203 -2.745555 5.320076
464
scf: 59 -2325.544070 -2327.978184 -2328.331759 0.150035 -1.857742 5.087564
465
scf: 60 -2327.877860 -2327.928694 -2328.281906 0.006913 -1.878423 5.111601
466
scf: 61 -2326.145821 -2327.088397 -2327.434890 0.049473 -2.022219 6.408942
467
scf: 62 -2329.593916 -2329.137659 -2329.490187 0.187842 -1.487179 1.437173
468
scf: 63 -2328.995302 -2329.075940 -2329.430637 0.019864 -1.422353 2.306230
469
scf: 64 -2328.259229 -2328.949130 -2329.278478 0.071714 -1.640320 3.050493
470
scf: 65 -2329.248079 -2329.172213 -2329.503204 0.039552 -1.712123 1.612756
471
scf: 66 -2329.182103 -2329.192504 -2329.537320 0.034376 -1.547826 0.473976
472
scf: 67 -2329.193827 -2329.193354 -2329.538986 0.003940 -1.528822 0.422379
473
scf: 68 -2329.211484 -2329.204342 -2329.547771 0.013160 -1.537178 0.379661
474
scf: 69 -2329.207799 -2329.206289 -2329.550296 0.002059 -1.529970 0.367029
475
scf: 70 -2329.215564 -2329.211172 -2329.554552 0.006951 -1.537706 0.346689
476
scf: 71 -2329.222963 -2329.217144 -2329.560045 0.005342 -1.545129 0.357623
477
scf: 72 -2329.255618 -2329.238540 -2329.582514 0.009125 -1.547256 0.376380
478
scf: 73 -2329.261709 -2329.250607 -2329.595224 0.009028 -1.541570 0.351228
479
scf: 74 -2329.264870 -2329.257820 -2329.602338 0.005998 -1.536556 0.308233
480
scf: 75 -2329.322508 -2329.291500 -2329.634139 0.041761 -1.507261 0.103305
481
scf: 76 -2329.294912 -2329.293246 -2329.635529 0.003772 -1.506078 0.085252
482
scf: 77 -2329.293371 -2329.293299 -2329.635694 0.000438 -1.506477 0.084673
483
scf: 78 -2329.305700 -2329.299210 -2329.641787 0.019714 -1.507026 0.074596
484
scf: 79 -2329.299756 -2329.299479 -2329.642063 0.000927 -1.506557 0.074486
485
scf: 80 -2329.302474 -2329.300908 -2329.643868 0.006042 -1.503383 0.076384
486
scf: 81 -2329.301773 -2329.301321 -2329.644480 0.002022 -1.502483 0.076301
487
scf: 82 -2329.315115 -2329.306962 -2329.653738 0.031708 -1.492809 0.047727
488
scf: 83 -2329.307754 -2329.307368 -2329.654304 0.002094 -1.492162 0.044512
489
scf: 84 -2329.308515 -2329.307949 -2329.654901 0.002454 -1.490814 0.042655
490
scf: 85 -2329.308929 -2329.308449 -2329.655482 0.002498 -1.489515 0.042356
491
scf: 86 -2329.311962 -2329.310119 -2329.657770 0.010043 -1.485648 0.042411
492
scf: 87 -2329.311333 -2329.310711 -2329.658612 0.003721 -1.484485 0.042414
493
scf: 88 -2329.313178 -2329.311889 -2329.659844 0.004462 -1.482591 0.040396
494
scf: 89 -2329.312857 -2329.312365 -2329.660258 0.001297 -1.481801 0.038706
495
scf: 90 -2329.321773 -2329.316440 -2329.663914 0.014680 -1.474206 0.038127
496
scf: 91 -2329.316910 -2329.316664 -2329.664153 0.001114 -1.473984 0.038156
497
scf: 92 -2329.317425 -2329.317026 -2329.664514 0.001646 -1.473575 0.038280
498
scf: 93 -2329.317660 -2329.317333 -2329.664789 0.001252 -1.473560 0.038261
499
scf: 94 -2329.318246 -2329.317784 -2329.665100 0.001698 -1.474361 0.038000
500
scf: 95 -2329.318523 -2329.318151 -2329.665310 0.001349 -1.475272 0.037838
501
scf: 96 -2329.318979 -2329.318554 -2329.665636 0.001448 -1.475296 0.037804
502
scf: 97 -2329.319616 -2329.319064 -2329.666092 0.001851 -1.474897 0.037824
503
scf: 98 -2329.320616 -2329.319813 -2329.666704 0.002677 -1.474862 0.038559
504
scf: 99 -2329.320176 -2329.319993 -2329.666826 0.000584 -1.474993 0.038791
505
scf: 100 -2329.321395 -2329.320683 -2329.667270 0.002192 -1.475675 0.039490
506
scf: 101 -2329.317176 -2329.318878 -2329.666053 0.005357 -1.475436 0.038072
507
scf: 102 -2329.321406 -2329.320111 -2329.666899 0.003759 -1.475650 0.038501
508
scf: 103 -2329.330214 -2329.324706 -2329.670255 0.013890 -1.474336 0.045121
509
scf: 104 -2329.320628 -2329.322613 -2329.668847 0.005853 -1.473924 0.043376
510
scf: 105 -2329.320720 -2329.321654 -2329.668131 0.002703 -1.474997 0.040443
511
scf: 106 -2329.325892 -2329.323687 -2329.669539 0.005801 -1.474759 0.042630
512
scf: 107 -2329.321799 -2329.322737 -2329.668896 0.002736 -1.474693 0.042154
513
scf: 108 -2329.325598 -2329.324128 -2329.669828 0.003925 -1.474791 0.042730
514
scf: 109 -2329.323587 -2329.323857 -2329.669665 0.000724 -1.474573 0.042655
515
scf: 110 -2329.325145 -2329.324490 -2329.670087 0.001720 -1.474449 0.042220
516
scf: 111 -2329.323235 -2329.323861 -2329.669661 0.001669 -1.474748 0.042772
517
scf: 112 -2329.322539 -2329.323199 -2329.669217 0.001932 -1.474584 0.042285
518
scf: 113 -2329.324323 -2329.323751 -2329.669597 0.001590 -1.474526 0.042603
519
scf: 114 -2329.323288 -2329.323520 -2329.669447 0.000603 -1.474506 0.042415
520
scf: 115 -2329.325901 -2329.324686 -2329.670195 0.003117 -1.474765 0.042677
521
scf: 116 -2329.324056 -2329.324372 -2329.670001 0.000878 -1.474513 0.042444
522
scf: 117 -2329.323962 -2329.324168 -2329.669849 0.000765 -1.474889 0.042851
523
scf: 118 -2329.323630 -2329.323901 -2329.669658 0.000780 -1.474975 0.042455
524
scf: 119 -2329.325204 -2329.324538 -2329.670102 0.001848 -1.474847 0.042730
525
scf: 120 -2329.323826 -2329.324184 -2329.669860 0.001038 -1.474869 0.042781
526
scf: 121 -2329.321096 -2329.322606 -2329.668749 0.004210 -1.475698 0.043166
527
scf: 122 -2329.322030 -2329.322319 -2329.668546 0.000793 -1.475800 0.042999
528
scf: 123 -2329.321093 -2329.321706 -2329.668101 0.001860 -1.475911 0.042025
529
scf: 124 -2329.323298 -2329.322482 -2329.668655 0.002372 -1.475781 0.042309
530
scf: 125 -2329.320473 -2329.321469 -2329.667933 0.003006 -1.476080 0.042455
531
scf: 126 -2329.322773 -2329.322108 -2329.668387 0.001786 -1.475832 0.042515
532
scf: 127 -2329.320613 -2329.321356 -2329.667838 0.002136 -1.476207 0.042056
533
scf: 128 -2329.321581 -2329.321463 -2329.667953 0.000626 -1.475888 0.042481
534
scf: 129 -2329.321505 -2329.321481 -2329.667984 0.000294 -1.475702 0.042255
535
scf: 130 -2329.321769 -2329.321623 -2329.668086 0.000426 -1.475657 0.042255
536
scf: 131 -2329.317536 -2329.319512 -2329.666601 0.006237 -1.475795 0.041356
537
scf: 132 -2329.317906 -2329.318702 -2329.666005 0.002542 -1.475939 0.040607
538
scf: 133 -2329.318762 -2329.318731 -2329.666034 0.000187 -1.475858 0.040645
539
scf: 134 -2329.319323 -2329.319029 -2329.666200 0.000961 -1.476393 0.041575
540
scf: 135 -2329.317964 -2329.318495 -2329.665774 0.001573 -1.476767 0.040877
541
scf: 136 -2329.319802 -2329.319136 -2329.666224 0.002195 -1.476890 0.041101
542
scf: 137 -2329.320304 -2329.319713 -2329.666616 0.001585 -1.477014 0.041530
543
scf: 138 -2329.317821 -2329.318750 -2329.666006 0.002945 -1.476260 0.040158
544
scf: 139 -2329.316669 -2329.317693 -2329.665135 0.003276 -1.477274 0.040122
545
scf: 140 -2329.321390 -2329.319465 -2329.666405 0.005797 -1.477339 0.040878
546
scf: 141 -2329.316946 -2329.318186 -2329.665490 0.004472 -1.477182 0.039813
547
scf: 142 -2329.315847 -2329.316992 -2329.664662 0.003456 -1.476905 0.039085
548
scf: 143 -2329.318281 -2329.317633 -2329.665042 0.002098 -1.477727 0.040207
549
scf: 144 -2329.317747 -2329.317689 -2329.665063 0.000374 -1.477824 0.039376
550
scf: 145 -2329.316726 -2329.317203 -2329.664786 0.001950 -1.477195 0.039803
551
scf: 146 -2329.317879 -2329.317535 -2329.665019 0.001368 -1.477307 0.040075
552
scf: 147 -2329.318360 -2329.317939 -2329.665329 0.001376 -1.477157 0.040299
553
scf: 148 -2329.319891 -2329.318875 -2329.666081 0.003000 -1.476338 0.040134
554
scf: 149 -2329.321411 -2329.320113 -2329.666913 0.003818 -1.476803 0.041698
555
scf: 150 -2329.322415 -2329.321237 -2329.667662 0.003317 -1.477046 0.041967
556
scf: 151 -2329.320303 -2329.320769 -2329.667353 0.001341 -1.476934 0.041907
557
scf: 152 -2329.319727 -2329.320249 -2329.666979 0.001674 -1.477030 0.041649
558
scf: 153 -2329.320237 -2329.320237 -2329.667007 0.000654 -1.476607 0.040616
559
scf: 154 -2329.320997 -2329.320617 -2329.667229 0.001162 -1.477106 0.041735
560
scf: 155 -2329.320688 -2329.320646 -2329.667312 0.001574 -1.476413 0.041476
561
scf: 156 -2329.322627 -2329.321617 -2329.667962 0.002744 -1.476567 0.041946
562
scf: 157 -2329.319379 -2329.320484 -2329.667190 0.003329 -1.476491 0.041481
563
scf: 158 -2329.321680 -2329.321068 -2329.667608 0.001837 -1.476261 0.040773
564
scf: 159 -2329.321392 -2329.321231 -2329.667699 0.000580 -1.476608 0.041805
565
scf: 160 -2329.320391 -2329.320813 -2329.667385 0.001351 -1.476839 0.041563
566
scf: 161 -2329.320204 -2329.320501 -2329.667245 0.001418 -1.476003 0.041060
567
scf: 162 -2329.320701 -2329.320600 -2329.667307 0.000343 -1.476102 0.041158
568
scf: 163 -2329.324989 -2329.322706 -2329.668757 0.005837 -1.475645 0.041594
569
scf: 164 -2329.324163 -2329.323419 -2329.669245 0.002004 -1.475434 0.041184
570
scf: 165 -2329.322305 -2329.322864 -2329.668843 0.001616 -1.475833 0.041623
571
scf: 166 -2329.322524 -2329.322691 -2329.668762 0.000666 -1.475435 0.041421
572
scf: 167 -2329.321523 -2329.322105 -2329.668359 0.001652 -1.475543 0.040991
573
scf: 168 -2329.324108 -2329.323085 -2329.669023 0.002696 -1.475394 0.041357
574
scf: 169 -2329.323352 -2329.323218 -2329.669096 0.000670 -1.475725 0.041936
575
scf: 170 -2329.324235 -2329.323718 -2329.669433 0.001463 -1.475676 0.041977
576
scf: 171 -2329.324079 -2329.323899 -2329.669522 0.000616 -1.476046 0.042270
577
scf: 172 -2329.322335 -2329.323112 -2329.669012 0.002157 -1.475896 0.041552
578
scf: 173 -2329.324751 -2329.323915 -2329.669561 0.002090 -1.475626 0.041749
579
scf: 174 -2329.324994 -2329.324446 -2329.669898 0.001659 -1.475889 0.042263
580
scf: 175 -2329.324886 -2329.324666 -2329.670015 0.000626 -1.476176 0.042310
581
scf: 176 -2329.324478 -2329.324568 -2329.670000 0.001114 -1.475549 0.041694
582
scf: 177 -2329.322100 -2329.323320 -2329.669156 0.003474 -1.475867 0.041996
583
scf: 178 -2329.323067 -2329.323194 -2329.669060 0.000459 -1.476046 0.041901
584
scf: 179 -2329.322524 -2329.322861 -2329.668851 0.001174 -1.475764 0.041462
585
scf: 180 -2329.324141 -2329.323491 -2329.669261 0.001899 -1.475953 0.042079
586
scf: 181 -2329.323693 -2329.323587 -2329.669360 0.000859 -1.475502 0.041631
587
scf: 182 -2329.325081 -2329.324324 -2329.669811 0.002073 -1.475925 0.042014
588
scf: 183 -2329.321217 -2329.322744 -2329.668779 0.004392 -1.475818 0.041756
589
scf: 184 -2329.321893 -2329.322319 -2329.668496 0.001362 -1.475706 0.041314
590
scf: 185 -2329.323250 -2329.322776 -2329.668801 0.001514 -1.475780 0.041217
591
scf: 186 -2329.322680 -2329.322732 -2329.668762 0.000242 -1.475895 0.041703
592
scf: 187 -2329.321939 -2329.322333 -2329.668524 0.001199 -1.475491 0.041275
593
scf: 188 -2329.323294 -2329.322806 -2329.668849 0.001323 -1.475364 0.041315
594
scf: 189 -2329.321925 -2329.322366 -2329.668549 0.001418 -1.475320 0.040798
595
scf: 190 -2329.324024 -2329.323178 -2329.669090 0.002627 -1.475480 0.041138
596
scf: 191 -2329.321987 -2329.322582 -2329.668698 0.001844 -1.475388 0.041284
597
scf: 192 -2329.323274 -2329.322923 -2329.668932 0.000948 -1.475291 0.041314
598
scf: 193 -2329.321954 -2329.322438 -2329.668606 0.001362 -1.475347 0.041149
599
scf: 194 -2329.324324 -2329.323369 -2329.669144 0.002666 -1.476120 0.042096
600
scf: 195 -2329.323365 -2329.323366 -2329.669153 0.000071 -1.476067 0.042240
601
scf: 196 -2329.324622 -2329.323983 -2329.669553 0.001834 -1.476159 0.042187
602
scf: 197 -2329.322183 -2329.323078 -2329.668956 0.002632 -1.476138 0.042127
603
scf: 198 -2329.322924 -2329.323000 -2329.668932 0.000628 -1.475829 0.041760
604
scf: 199 -2329.323966 -2329.323479 -2329.669211 0.001341 -1.476163 0.042125
605
scf: 200 -2329.321588 -2329.322525 -2329.668567 0.002569 -1.476348 0.041634
606
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
607
Geom step, scf iteration, dmax: 0200 0.003060
600
609
Using DM_out to compute the final energy and forces
602
siesta: E_KS(eV) = -2329.3168
604
siesta: E_KS - E_eggbox = -2329.3168
610
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 45
612
siesta: E_KS(eV) = -2329.3225
614
siesta: E_KS - E_eggbox = -2329.3225
615
siesta: Total spin polarization (x,y,z) = 2.797243 -0.000000 -0.000008
616
siesta: S , {S} = 2.797243 2.797243 -0.000000 -0.000008
606
618
siesta: Atomic forces (eV/Ang):
607
619
----------------------------------------
608
Tot -0.000000 0.000000 0.006019
609
----------------------------------------
611
Res 0.716426 sqrt( Sum f_i^2 / 3N )
612
----------------------------------------
613
Max 1.521709 constrained
620
Tot -0.000000 0.000000 -0.000000
621
----------------------------------------
623
Res 0.733376 sqrt( Sum f_i^2 / 3N )
624
----------------------------------------
625
Max 1.555746 constrained
615
Stress-tensor-Voigt (kbar): 2.83 2.83 -24.26 -0.00 0.00 0.00
616
(Free)E + p*V (eV/cell) -2328.0156
617
Target enthalpy (eV/cell) -2329.6670
627
Stress-tensor-Voigt (kbar): 2.79 2.79 -24.66 -0.00 -0.00 0.00
628
(Free)E + p*V (eV/cell) -2327.9747
629
Target enthalpy (eV/cell) -2329.6686
619
631
mulliken: Atomic and Orbital Populations:
623
635
Atom Orb Charge Spin Svec
624
636
----------------------------------------------------------------
625
1 1 4s 1.57595 0.05840 -0.019 -0.000 0.055
626
1 2 4s -0.03014 0.05174 0.010 -0.000 0.051
627
1 3 3dxy 1.31408 0.76907 0.062 -0.000 0.767
628
1 4 3dyz 1.38450 0.53490 0.039 -0.000 0.533
629
1 5 3dz2 1.40992 0.55181 0.049 -0.000 0.550
630
1 6 3dxz 1.38450 0.53490 0.039 -0.000 0.533
631
1 7 3dx2-y2 1.22316 0.85752 0.058 -0.000 0.856
632
1 8 3dxy -0.07155 0.01507 0.001 -0.000 -0.015
633
1 9 3dyz -0.09515 0.00409 0.004 -0.000 0.001
634
1 10 3dz2 -0.06509 0.01314 -0.001 -0.000 -0.013
635
1 11 3dxz -0.09515 0.00409 0.004 -0.000 0.001
636
1 12 3dx2-y2 -0.06175 0.02265 0.000 -0.000 -0.023
637
1 13 4Ppy 0.06516 0.00578 0.005 -0.000 -0.003
638
1 14 4Ppz -0.00396 0.01308 0.012 -0.000 0.004
639
1 15 4Ppx 0.06516 0.00578 0.005 -0.000 -0.003
640
1 Total 7.99966 3.30514 0.268 -0.000 3.294
642
2 1 4s 1.01421 0.04073 0.041 -0.000 0.000
643
2 2 4s 0.13223 0.04895 0.049 -0.000 -0.000
644
2 3 3dxy 1.40703 0.69648 0.696 -0.000 0.000
645
2 4 3dyz 1.45467 0.22969 0.230 -0.000 0.000
646
2 5 3dz2 1.40121 0.26392 0.264 -0.000 -0.000
647
2 6 3dxz 1.45467 0.22969 0.230 -0.000 0.000
648
2 7 3dx2-y2 1.33171 0.77118 0.771 -0.000 -0.000
649
2 8 3dxy -0.10020 0.02258 -0.023 -0.000 0.000
650
2 9 3dyz -0.12979 0.00673 0.007 -0.000 0.000
651
2 10 3dz2 -0.08028 0.01633 -0.016 -0.000 0.000
652
2 11 3dxz -0.12979 0.00673 0.007 -0.000 0.000
653
2 12 3dx2-y2 -0.09149 0.03006 -0.030 -0.000 0.000
654
2 13 4Ppy 0.19638 0.01689 0.017 -0.000 -0.000
655
2 14 4Ppz -0.05624 0.00655 0.007 -0.000 0.000
656
2 15 4Ppx 0.19638 0.01689 0.017 -0.000 -0.000
657
2 Total 8.00070 2.26545 2.265 -0.000 -0.000
659
3 1 4s 1.57595 0.05838 -0.019 -0.000 -0.055
660
3 2 4s -0.03014 0.05177 0.010 -0.000 -0.051
661
3 3 3dxy 1.31408 0.76907 0.062 -0.000 -0.767
662
3 4 3dyz 1.38450 0.53491 0.039 -0.000 -0.533
663
3 5 3dz2 1.40993 0.55181 0.049 -0.000 -0.550
664
3 6 3dxz 1.38450 0.53491 0.039 -0.000 -0.533
665
3 7 3dx2-y2 1.22317 0.85752 0.058 -0.000 -0.856
666
3 8 3dxy -0.07155 0.01507 0.001 -0.000 0.015
667
3 9 3dyz -0.09515 0.00409 0.004 -0.000 -0.001
668
3 10 3dz2 -0.06509 0.01314 -0.001 -0.000 0.013
669
3 11 3dxz -0.09515 0.00409 0.004 -0.000 -0.001
670
3 12 3dx2-y2 -0.06175 0.02266 0.000 -0.000 0.023
671
3 13 4Ppy 0.06516 0.00578 0.005 -0.000 0.003
672
3 14 4Ppz -0.00396 0.01308 0.012 -0.000 -0.004
673
3 15 4Ppx 0.06516 0.00578 0.005 -0.000 0.003
674
3 Total 7.99964 3.30517 0.268 -0.000 -3.294
637
1 1 4s 1.57230 0.06819 -0.014 0.000 0.067
638
1 2 4s -0.02761 0.04561 0.005 -0.000 0.045
639
1 3 3dxy 1.34273 0.74232 0.064 -0.000 0.740
640
1 4 3dyz 1.37636 0.54430 0.038 -0.000 0.543
641
1 5 3dz2 1.41685 0.54482 0.051 -0.000 0.542
642
1 6 3dxz 1.37636 0.54430 0.038 -0.000 0.543
643
1 7 3dx2-y2 1.20485 0.87634 0.059 -0.000 0.874
644
1 8 3dxy -0.07527 0.01328 0.001 0.000 -0.013
645
1 9 3dyz -0.09422 0.00496 0.005 0.000 0.001
646
1 10 3dz2 -0.06577 0.01287 -0.001 0.000 -0.013
647
1 11 3dxz -0.09422 0.00496 0.005 0.000 0.001
648
1 12 3dx2-y2 -0.06021 0.02482 0.000 0.000 -0.025
649
1 13 4Ppy 0.06550 0.00534 0.003 -0.000 -0.004
650
1 14 4Ppz -0.00253 0.01337 0.013 -0.000 0.004
651
1 15 4Ppx 0.06550 0.00534 0.003 -0.000 -0.004
652
1 Total 8.00062 3.31300 0.270 -0.000 3.302
654
2 1 4s 1.01684 0.03954 0.040 0.000 0.000
655
2 2 4s 0.13173 0.04942 0.049 -0.000 -0.000
656
2 3 3dxy 1.42920 0.67377 0.674 -0.000 0.000
657
2 4 3dyz 1.45714 0.22187 0.222 -0.000 0.000
658
2 5 3dz2 1.39826 0.26926 0.269 0.000 0.000
659
2 6 3dxz 1.45714 0.22187 0.222 -0.000 0.000
660
2 7 3dx2-y2 1.30559 0.79559 0.796 -0.000 0.000
661
2 8 3dxy -0.10229 0.01977 -0.020 -0.000 -0.000
662
2 9 3dyz -0.13017 0.00804 0.008 0.000 -0.000
663
2 10 3dz2 -0.08028 0.01718 -0.017 -0.000 -0.000
664
2 11 3dxz -0.13017 0.00804 0.008 0.000 -0.000
665
2 12 3dx2-y2 -0.08769 0.03157 -0.032 -0.000 0.000
666
2 13 4Ppy 0.19467 0.01499 0.015 -0.000 -0.000
667
2 14 4Ppz -0.05587 0.00764 0.008 -0.000 0.000
668
2 15 4Ppx 0.19467 0.01499 0.015 -0.000 -0.000
669
2 Total 7.99878 2.25652 2.257 -0.000 0.000
671
3 1 4s 1.57230 0.06819 -0.014 0.000 -0.067
672
3 2 4s -0.02761 0.04561 0.005 -0.000 -0.045
673
3 3 3dxy 1.34272 0.74233 0.064 -0.000 -0.740
674
3 4 3dyz 1.37636 0.54430 0.038 -0.000 -0.543
675
3 5 3dz2 1.41685 0.54482 0.051 -0.000 -0.542
676
3 6 3dxz 1.37636 0.54430 0.038 -0.000 -0.543
677
3 7 3dx2-y2 1.20484 0.87635 0.059 -0.000 -0.874
678
3 8 3dxy -0.07527 0.01328 0.001 0.000 0.013
679
3 9 3dyz -0.09422 0.00496 0.005 0.000 -0.001
680
3 10 3dz2 -0.06577 0.01287 -0.001 0.000 0.013
681
3 11 3dxz -0.09422 0.00496 0.005 0.000 -0.001
682
3 12 3dx2-y2 -0.06021 0.02482 0.000 0.000 0.025
683
3 13 4Ppy 0.06550 0.00534 0.003 -0.000 0.004
684
3 14 4Ppz -0.00253 0.01337 0.013 -0.000 -0.004
685
3 15 4Ppx 0.06550 0.00534 0.003 -0.000 0.004
686
3 Total 8.00061 3.31300 0.270 -0.000 -3.302
676
688
----------------------------------------------------------------
677
Total 24.00000 2.80231 2.802 -0.000 -0.000
689
Total 24.00000 2.79724 2.797 -0.000 -0.000
680
692
siesta: Program's energy decomposition (eV):
681
siesta: Ebs = -101.236414
693
siesta: Ebs = -101.306866
682
694
siesta: Eions = 2135.854221
683
695
siesta: Ena = 70.279099
684
siesta: Ekin = 2374.455513
685
siesta: Enl = -1460.002490
696
siesta: Ekin = 2374.292595
697
siesta: Enl = -1459.848106
686
698
siesta: Eso = 0.000000
687
699
siesta: Eldau = 0.000000
688
siesta: DEna = -4.787099
689
siesta: DUscf = 0.727962
700
siesta: DEna = -4.772647
701
siesta: DUscf = 0.731122
690
702
siesta: DUext = 0.000000
691
siesta: Exc = -1174.135567
703
siesta: Exc = -1174.150367
692
704
siesta: eta*DQ = 0.000000
693
705
siesta: Emadel = 0.000000
694
706
siesta: Emeta = 0.000000
695
707
siesta: Emolmec = 0.000000
696
708
siesta: Ekinion = 0.000000
697
siesta: Eharris = -2329.316620
698
siesta: Etot = -2329.316803
699
siesta: FreeEng = -2329.667021
709
siesta: Eharris = -2329.321588
710
siesta: Etot = -2329.322525
711
siesta: FreeEng = -2329.668567
701
713
siesta: Final energy (eV):
702
siesta: Band Struct. = -101.236414
703
siesta: Kinetic = 2374.455513
704
siesta: Hartree = 1421.584898
714
siesta: Band Struct. = -101.306866
715
siesta: Kinetic = 2374.292595
716
siesta: Hartree = 1421.541480
705
717
siesta: Eldau = 0.000000
706
718
siesta: Eso = 0.000000
707
719
siesta: Ext. field = 0.000000
708
siesta: Exch.-corr. = -1174.135567
709
siesta: Ion-electron = -4752.115860
710
siesta: Ion-ion = -199.105787
720
siesta: Exch.-corr. = -1174.150367
721
siesta: Ion-electron = -4751.900441
722
siesta: Ion-ion = -199.105792
711
723
siesta: Ekinion = 0.000000
712
siesta: Total = -2329.316803
713
siesta: Fermi = -1.466986
724
siesta: Total = -2329.322525
725
siesta: Fermi = -1.476348
715
727
siesta: Atomic forces (eV/Ang):
716
siesta: 1 -0.000000 0.000000 1.521709
717
siesta: 2 0.000000 -0.000000 0.002137
718
siesta: 3 0.000000 0.000000 -1.517827
728
siesta: 1 -0.000000 0.000000 1.555746
729
siesta: 2 -0.000000 0.000000 -0.000042
730
siesta: 3 0.000000 -0.000000 -1.555705
719
731
siesta: ----------------------------------------
720
siesta: Tot -0.000000 0.000000 0.006019
732
siesta: Tot -0.000000 0.000000 -0.000000
722
734
siesta: Stress tensor (static) (eV/Ang**3):
723
siesta: 0.001767 -0.000000 0.000000
724
siesta: -0.000000 0.001767 0.000000
725
siesta: 0.000000 0.000000 -0.015142
735
siesta: 0.001743 -0.000000 0.000000
736
siesta: -0.000000 0.001743 -0.000000
737
siesta: 0.000000 -0.000000 -0.015394
727
739
siesta: Cell volume = 426.771459 Ang**3
729
741
siesta: Pressure (static):
730
742
siesta: Solid Molecule Units
731
siesta: 0.00004215 -0.00000771 Ry/Bohr**3
732
siesta: 0.00386961 -0.00070832 eV/Ang**3
733
siesta: 6.19987311 -1.13487252 kBar
734
(Free)E+ p_basis*V_orbitals = -2327.872940
735
(Free)Eharris+ p_basis*V_orbitals = -2327.872757
736
Calling spnvec: nspin, qspin = 4 11.99999 12.00001 1.40115 0.00000
737
Leaving spnvec: qaux,stot,svec= 24.0000 2.8023 2.8023 -0.0000 -0.0000
739
siesta: Total spin polarization (Qup-Qdown) = 2.802309
740
siesta: Spin vector = 2.802309 -0.000000 -0.000028
742
siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000079
743
siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000202
744
>> End of run: 18-AUG-2016 8:23:33
743
siesta: 0.00004323 -0.00000781 Ry/Bohr**3
744
siesta: 0.00396910 -0.00071715 eV/Ang**3
745
siesta: 6.35927390 -1.14901155 kBar
746
(Free)E+ p_basis*V_orbitals = -2327.874485
747
(Free)Eharris+ p_basis*V_orbitals = -2327.873548
748
siesta: Total spin polarization (x,y,z) = 2.797243 -0.000000 -0.000008
749
siesta: S , {S} = 2.797243 2.797243 -0.000000 -0.000008
751
siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000036
752
siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000091
753
>> End of run: 2-JUL-2017 11:19:08