514
516
siesta: Emeta = 0.000000
515
517
siesta: Emolmec = 0.000000
516
518
siesta: Ekinion = 0.000000
517
siesta: Eharris = -466.554405
518
siesta: Etot = -461.666691
519
siesta: FreeEng = -461.666691
519
siesta: Eharris = -466.552968
520
siesta: Etot = -461.665420
521
siesta: FreeEng = -461.665420
521
523
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
522
scf: 1 -466.5544 -461.6667 -461.6667 1.44006 -7.5506
523
timer: Routine,Calls,Time,% = IterSCF 1 0.019 1.71
524
scf: 2 -467.2832 -465.0226 -465.0226 0.21387 -2.9211
525
scf: 3 -465.9505 -465.3256 -465.3256 0.05943 -4.6211
526
scf: 4 -465.8475 -465.4619 -465.4619 0.02496 -5.0852
527
scf: 5 -465.8384 -465.5566 -465.5566 0.01355 -5.2158
528
scf: 6 -465.8374 -465.6268 -465.6268 0.00850 -5.2513
529
scf: 7 -465.8373 -465.6795 -465.6795 0.00581 -5.2596
530
scf: 8 -465.8373 -465.7189 -465.7189 0.00415 -5.2607
531
scf: 9 -465.8373 -465.7485 -465.7485 0.00302 -5.2601
532
scf: 10 -465.8373 -465.7707 -465.7707 0.00222 -5.2594
533
scf: 11 -465.8373 -465.7874 -465.7874 0.00163 -5.2588
534
scf: 12 -465.8373 -465.7998 -465.7998 0.00121 -5.2584
535
scf: 13 -465.8373 -465.8092 -465.8092 0.00089 -5.2581
536
scf: 14 -465.8373 -465.8162 -465.8162 0.00066 -5.2580
537
scf: 15 -465.8373 -465.8215 -465.8215 0.00049 -5.2579
538
scf: 16 -465.8373 -465.8254 -465.8254 0.00036 -5.2578
539
scf: 17 -465.8373 -465.8284 -465.8284 0.00027 -5.2577
540
scf: 18 -465.8373 -465.8306 -465.8306 0.00020 -5.2577
541
scf: 19 -465.8373 -465.8323 -465.8323 0.00015 -5.2577
542
scf: 20 -465.8373 -465.8335 -465.8335 0.00011 -5.2577
543
scf: 21 -465.8373 -465.8345 -465.8345 0.00008 -5.2577
524
scf: 1 -466.5530 -461.6654 -461.6654 1.44018 -7.5471
525
timer: Routine,Calls,Time,% = IterSCF 1 0.016 1.22
526
scf: 2 -467.2818 -465.0211 -465.0211 0.21387 -2.9177
527
scf: 3 -465.9491 -465.3242 -465.3242 0.05942 -4.6178
528
scf: 4 -465.8461 -465.4605 -465.4605 0.02495 -5.0818
529
scf: 5 -465.8369 -465.5551 -465.5551 0.01355 -5.2125
530
scf: 6 -465.8360 -465.6254 -465.6254 0.00850 -5.2479
531
scf: 7 -465.8359 -465.6781 -465.6781 0.00581 -5.2562
532
scf: 8 -465.8359 -465.7175 -465.7175 0.00415 -5.2573
533
scf: 9 -465.8359 -465.7471 -465.7471 0.00302 -5.2567
534
scf: 10 -465.8359 -465.7693 -465.7693 0.00222 -5.2560
535
scf: 11 -465.8359 -465.7859 -465.7859 0.00163 -5.2554
536
scf: 12 -465.8359 -465.7984 -465.7984 0.00121 -5.2550
537
scf: 13 -465.8359 -465.8078 -465.8078 0.00089 -5.2548
538
scf: 14 -465.8359 -465.8148 -465.8148 0.00066 -5.2546
539
scf: 15 -465.8359 -465.8201 -465.8201 0.00049 -5.2545
540
scf: 16 -465.8359 -465.8240 -465.8240 0.00036 -5.2544
541
scf: 17 -465.8359 -465.8270 -465.8270 0.00027 -5.2544
542
scf: 18 -465.8359 -465.8292 -465.8292 0.00020 -5.2543
543
scf: 19 -465.8359 -465.8309 -465.8309 0.00015 -5.2543
544
scf: 20 -465.8359 -465.8321 -465.8321 0.00011 -5.2543
545
scf: 21 -465.8359 -465.8331 -465.8331 0.00008 -5.2543
545
547
SCF Convergence by dMax criterion
546
max |DM_out - DM_in|: 0.00008315
548
max |DM_out - DM_in|: 0.00008313
547
549
SCF cycle converged after 21 iterations
549
551
Using DM_out to compute the final energy and forces
551
siesta: E_KS(eV) = -465.8373
553
siesta: E_KS(eV) = -465.8359
553
siesta: E_KS - E_eggbox = -465.8373
555
siesta: E_KS - E_eggbox = -465.8359
555
557
siesta: Atomic forces (eV/Ang):
556
558
----------------------------------------
557
Tot -0.000000 -0.051165 -0.000000
558
----------------------------------------
560
Res 0.323313 sqrt( Sum f_i^2 / 3N )
561
----------------------------------------
562
Max 0.691999 constrained
559
Tot -0.000000 -0.051134 -0.000000
560
----------------------------------------
562
Res 0.306784 sqrt( Sum f_i^2 / 3N )
563
----------------------------------------
564
Max 0.649243 constrained
564
Stress-tensor-Voigt (kbar): -6.55 -2.92 -1.01 0.00 0.00 0.00
565
(Free)E + p*V (eV/cell) -465.3243
566
Target enthalpy (eV/cell) -465.8373
566
Stress-tensor-Voigt (kbar): -6.26 -2.75 -1.01 -0.00 0.00 -0.00
567
(Free)E + p*V (eV/cell) -465.3455
568
Target enthalpy (eV/cell) -465.8359
568
570
siesta: Program's energy decomposition (eV):
569
siesta: Ebs = -104.363629
571
siesta: Ebs = -104.364150
570
572
siesta: Eions = 815.854478
571
siesta: Ena = 175.154321
572
siesta: Ekin = 353.865317
573
siesta: Enl = -63.181133
574
siesta: DEna = -3.376789
575
siesta: DUscf = 0.753223
573
siesta: Ena = 175.155695
574
siesta: Ekin = 353.866526
575
siesta: Enl = -63.182129
576
siesta: DEna = -3.377003
577
siesta: DUscf = 0.753181
576
578
siesta: DUext = 0.000000
577
siesta: Exc = -113.197753
579
siesta: Exc = -113.197667
578
580
siesta: eta*DQ = 0.000000
579
581
siesta: Emadel = 0.000000
580
582
siesta: Emeta = 0.000000
581
583
siesta: Emolmec = 0.000000
582
584
siesta: Ekinion = 0.000000
583
siesta: Eharris = -465.837292
584
siesta: Etot = -465.837292
585
siesta: FreeEng = -465.837292
585
siesta: Eharris = -465.835876
586
siesta: Etot = -465.835876
587
siesta: FreeEng = -465.835876
587
589
siesta: Final energy (eV):
588
siesta: Band Struct. = -104.363629
589
siesta: Kinetic = 353.865317
590
siesta: Hartree = 385.115879
590
siesta: Band Struct. = -104.364150
591
siesta: Kinetic = 353.866526
592
siesta: Hartree = 385.115288
591
593
siesta: Ext. field = 0.000000
592
siesta: Exch.-corr. = -113.197753
593
siesta: Ion-electron = -1080.143029
594
siesta: Ion-ion = -11.477707
594
siesta: Exch.-corr. = -113.197667
595
siesta: Ion-electron = -1080.143690
596
siesta: Ion-ion = -11.476334
595
597
siesta: Ekinion = 0.000000
596
siesta: Total = -465.837292
598
siesta: Total = -465.835876
598
600
siesta: Atomic forces (eV/Ang):
599
siesta: 1 0.000000 -0.691999 0.000000
600
siesta: 2 0.663221 0.322214 -0.000000
601
siesta: 3 -0.663221 0.322214 -0.000000
602
siesta: 4 -0.029434 -0.001797 -0.000000
603
siesta: 5 0.029434 -0.001797 -0.000000
601
siesta: 1 -0.000000 -0.649243 0.000000
602
siesta: 2 0.635274 0.301032 -0.000000
603
siesta: 3 -0.635274 0.301032 -0.000000
604
siesta: 4 -0.030281 -0.001977 -0.000000
605
siesta: 5 0.030281 -0.001977 -0.000000
604
606
siesta: ----------------------------------------
605
siesta: Tot -0.000000 -0.051165 -0.000000
607
siesta: Tot -0.000000 -0.051134 -0.000000
607
609
siesta: Stress tensor (static) (eV/Ang**3):
608
siesta: -0.004091 0.000000 -0.000000
609
siesta: 0.000000 -0.001819 -0.000000
610
siesta: 0.000000 0.000000 -0.000628
610
siesta: -0.003908 -0.000000 0.000000
611
siesta: -0.000000 -0.001713 -0.000000
612
siesta: -0.000000 0.000000 -0.000628
612
614
siesta: Cell volume = 235.378012 Ang**3
614
616
siesta: Pressure (static):
615
617
siesta: Solid Molecule Units
616
siesta: 0.00002374 0.00000251 Ry/Bohr**3
617
siesta: 0.00217937 0.00023016 eV/Ang**3
618
siesta: 3.49177241 0.36875303 kBar
619
(Free)E+ p_basis*V_orbitals = -465.239517
620
(Free)Eharris+ p_basis*V_orbitals = -465.239517
618
siesta: 0.00002269 0.00000251 Ry/Bohr**3
619
siesta: 0.00208323 0.00023017 eV/Ang**3
620
siesta: 3.33773929 0.36877082 kBar
621
(Free)E+ p_basis*V_orbitals = -465.238101
622
(Free)Eharris+ p_basis*V_orbitals = -465.238101
622
siesta: Electric dipole (a.u.) = -0.000000 0.560111 0.000000
623
siesta: Electric dipole (Debye) = -0.000000 1.423662 0.000000
624
>> End of run: 2-JUL-2017 11:46:45
624
siesta: Electric dipole (a.u.) = -0.000000 0.560136 0.000000
625
siesta: Electric dipole (Debye) = -0.000000 1.423725 0.000000
626
>> End of run: 10-JUN-2018 20:57:02