374
376
stepf: Fermi-Dirac step function
376
378
siesta: Program's energy decomposition (eV):
377
siesta: Ebs = -81.539423
379
siesta: Ebs = -81.539311
378
380
siesta: Eions = 380.802124
379
siesta: Ena = 117.077053
381
siesta: Ena = 117.077218
380
382
siesta: Ekin = 75.592990
381
siesta: Enl = 35.345184
383
siesta: Enl = 35.345254
382
384
siesta: DEna = 0.000000
383
385
siesta: DUscf = 0.000000
384
386
siesta: DUext = 0.000000
385
siesta: Exc = -64.178585
387
siesta: Exc = -64.178584
386
388
siesta: eta*DQ = 0.000000
387
389
siesta: Emadel = 0.000000
388
390
siesta: Emeta = 0.000000
389
391
siesta: Emolmec = 0.000000
390
392
siesta: Ekinion = 0.000000
391
siesta: Eharris = -215.517911
392
siesta: Etot = -216.965481
393
siesta: FreeEng = -216.965481
393
siesta: Eharris = -215.517634
394
siesta: Etot = -216.965246
395
siesta: FreeEng = -216.965246
395
397
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
396
scf: 1 -215.5179 -216.9655 -216.9655 1.86281 -4.7436
397
timer: Routine,Calls,Time,% = IterSCF 1 0.616 24.61
398
scf: 2 -215.4512 -215.4358 -215.4358 0.04789 -4.5094
399
scf: 3 -215.4489 -215.4728 -215.4728 0.02267 -4.5312
400
scf: 4 -215.4480 -215.4461 -215.4461 0.00052 -4.5537
401
scf: 5 -215.4480 -215.4468 -215.4468 0.00035 -4.5537
402
scf: 6 -215.4480 -215.4482 -215.4482 0.00037 -4.5538
403
scf: 7 -215.4480 -215.4480 -215.4480 0.00012 -4.5538
404
scf: 8 -215.4480 -215.4480 -215.4480 0.00004 -4.5538
398
scf: 1 -215.5176 -216.9652 -216.9652 1.86284 -4.7435
399
timer: Routine,Calls,Time,% = IterSCF 1 0.404 21.42
400
scf: 2 -215.4509 -215.4355 -215.4355 0.04790 -4.5094
401
scf: 3 -215.4486 -215.4725 -215.4725 0.02267 -4.5312
402
scf: 4 -215.4477 -215.4458 -215.4458 0.00052 -4.5537
403
scf: 5 -215.4477 -215.4465 -215.4465 0.00035 -4.5537
404
scf: 6 -215.4477 -215.4479 -215.4479 0.00037 -4.5538
405
scf: 7 -215.4477 -215.4478 -215.4478 0.00012 -4.5538
406
scf: 8 -215.4477 -215.4477 -215.4477 0.00004 -4.5538
406
408
SCF Convergence by dMax criterion
407
max |DM_out - DM_in|: 0.00004084
409
max |DM_out - DM_in|: 0.00004085
408
410
SCF cycle converged after 8 iterations
410
412
Using DM_out to compute the final energy and forces
412
siesta: E_KS(eV) = -215.4480
414
siesta: E_KS(eV) = -215.4477
414
siesta: E_KS - E_eggbox = -215.4480
416
siesta: E_KS - E_eggbox = -215.4477
416
418
siesta: Atomic forces (eV/Ang):
417
419
----------------------------------------
418
Tot 0.000000 -0.000000 -0.000000
420
Tot -0.000000 0.000000 -0.000000
419
421
----------------------------------------
421
423
Res 0.000000 sqrt( Sum f_i^2 / 3N )
422
424
----------------------------------------
423
425
Max 0.000000 constrained
425
Stress-tensor-Voigt (kbar): -1.73 -1.73 -1.73 -0.00 -0.00 -0.00
426
(Free)E + p*V (eV/cell) -215.4048
427
Target enthalpy (eV/cell) -215.4480
427
Stress-tensor-Voigt (kbar): -1.86 -1.86 -1.86 -0.00 -0.00 -0.00
428
(Free)E + p*V (eV/cell) -215.4012
429
Target enthalpy (eV/cell) -215.4477
429
431
siesta: Program's energy decomposition (eV):
430
siesta: Ebs = -79.686645
432
siesta: Ebs = -79.686507
431
433
siesta: Eions = 380.802124
432
siesta: Ena = 117.077053
433
siesta: Ekin = 81.470801
434
siesta: Enl = 28.903454
435
siesta: DEna = 2.633152
436
siesta: DUscf = 0.323281
434
siesta: Ena = 117.077218
435
siesta: Ekin = 81.470874
436
siesta: Enl = 28.903779
437
siesta: DEna = 2.632935
438
siesta: DUscf = 0.323277
437
439
siesta: DUext = 0.000000
438
siesta: Exc = -65.053584
440
siesta: Exc = -65.053646
439
441
siesta: eta*DQ = 0.000000
440
442
siesta: Emadel = 0.000000
441
443
siesta: Emeta = 0.000000
442
444
siesta: Emolmec = 0.000000
443
445
siesta: Ekinion = 0.000000
444
siesta: Eharris = -215.447967
445
siesta: Etot = -215.447967
446
siesta: FreeEng = -215.447969
446
siesta: Eharris = -215.447687
447
siesta: Etot = -215.447687
448
siesta: FreeEng = -215.447689
448
450
siesta: Final energy (eV):
449
siesta: Band Struct. = -79.686645
450
siesta: Kinetic = 81.470801
451
siesta: Hartree = 14.615528
451
siesta: Band Struct. = -79.686507
452
siesta: Kinetic = 81.470874
453
siesta: Hartree = 14.615571
452
454
siesta: Ext. field = 0.000000
453
siesta: Exch.-corr. = -65.053584
454
siesta: Ion-electron = -105.564731
455
siesta: Ion-ion = -140.915980
455
siesta: Exch.-corr. = -65.053646
456
siesta: Ion-electron = -105.564671
457
siesta: Ion-ion = -140.915815
456
458
siesta: Ekinion = 0.000000
457
siesta: Total = -215.447967
459
siesta: Total = -215.447687
459
461
siesta: Stress tensor (static) (eV/Ang**3):
460
siesta: -0.001078 -0.000000 -0.000000
461
siesta: -0.000000 -0.001078 -0.000000
462
siesta: -0.000000 -0.000000 -0.001078
462
siesta: -0.001161 -0.000000 -0.000000
463
siesta: -0.000000 -0.001161 -0.000000
464
siesta: -0.000000 -0.000000 -0.001161
464
466
siesta: Cell volume = 40.025752 Ang**3
466
468
siesta: Pressure (static):
467
469
siesta: Solid Molecule Units
468
siesta: 0.00001174 0.00001174 Ry/Bohr**3
469
siesta: 0.00107780 0.00107780 eV/Ang**3
470
siesta: 1.72684081 1.72684076 kBar
471
(Free)E+ p_basis*V_orbitals = -213.898641
472
(Free)Eharris+ p_basis*V_orbitals = -213.898641
470
siesta: 0.00001265 0.00001265 Ry/Bohr**3
471
siesta: 0.00116106 0.00116106 eV/Ang**3
472
siesta: 1.86023755 1.86023750 kBar
473
(Free)E+ p_basis*V_orbitals = -213.898361
474
(Free)Eharris+ p_basis*V_orbitals = -213.898361
474
476
Optical: Performing optical calculation: