603
619
ts: Using electrode: el-1 for Hartree correction
604
620
ts: Number of points used: 38400
606
ts-Vha: -0.19223E-06 eV
621
ts-Vha: -0.19226E-06 eV
608
623
stepf: Fermi-Dirac step function
609
ts-Vha: 0.19022E+00 eV
624
ts-Vha: 0.19025E+00 eV
611
626
siesta: Program's energy decomposition (eV):
612
siesta: Ebs = -2987.396529
627
siesta: Ebs = -2987.766836
613
628
siesta: Eions = 11965.679247
614
siesta: Ena = 2421.787249
615
siesta: Ekin = 4807.216627
616
siesta: Enl = -614.971676
629
siesta: Ena = 2421.854013
630
siesta: Ekin = 4806.945739
631
siesta: Enl = -615.050519
617
632
siesta: Eso = 0.000000
618
633
siesta: Eldau = 0.000000
619
siesta: DEna = 145.324933
620
siesta: DUscf = 12.728886
634
siesta: DEna = 145.647231
635
siesta: DUscf = 12.726906
621
636
siesta: DUext = 0.000000
622
siesta: Exc = -2133.999959
637
siesta: Enegf = 0.000000
638
siesta: Exc = -2133.931801
623
639
siesta: eta*DQ = 0.000000
624
640
siesta: Emadel = 0.000000
625
641
siesta: Emeta = 0.000000
626
642
siesta: Emolmec = 0.000000
627
643
siesta: Ekinion = 0.000000
628
siesta: Eharris = -7354.373331
629
siesta: Etot = -7327.593189
630
siesta: FreeEng = -7327.609802
644
siesta: Eharris = -7354.229573
645
siesta: Etot = -7327.487678
646
siesta: FreeEng = -7327.504294
632
648
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
633
scf: 1 -7354.373331 -7327.593189 -7327.609802 1.549701 -5.827588 5.942357
634
timer: Routine,Calls,Time,% = IterSCF 1 4.467 65.10
635
ts-Vha: 0.64872E-01 eV
636
scf: 2 -7329.327358 -7328.599437 -7328.616748 0.034214 -5.903234 3.552057
637
ts-Vha: -0.24193E-01 eV
638
scf: 3 -7329.382830 -7329.133350 -7329.151343 0.043609 -6.022560 1.135898
639
ts-Vha: 0.23350E-01 eV
640
scf: 4 -7329.355079 -7329.312113 -7329.330489 0.033212 -6.195241 0.807971
641
ts-Vha: 0.40607E-02 eV
642
scf: 5 -7329.239298 -7329.320947 -7329.339523 0.021081 -6.590833 0.595800
643
ts-Vha: 0.27784E-01 eV
644
scf: 6 -7329.353108 -7329.352090 -7329.370504 0.011369 -6.775543 0.336142
645
ts-Vha: 0.17966E-01 eV
646
scf: 7 -7329.287188 -7329.352173 -7329.370229 0.024294 -6.817014 0.472950
647
ts-Vha: 0.21925E-01 eV
648
scf: 8 -7329.383118 -7329.379128 -7329.397181 0.010598 -6.814312 0.039217
649
ts-Vha: 0.22091E-01 eV
650
scf: 9 -7329.379458 -7329.379312 -7329.397339 0.000521 -6.814882 0.029170
651
ts-Vha: 0.22996E-01 eV
652
scf: 10 -7329.380059 -7329.379753 -7329.397702 0.000643 -6.818544 0.013269
653
ts-Vha: 0.22778E-01 eV
654
scf: 11 -7329.379854 -7329.379805 -7329.397741 0.000135 -6.818736 0.010402
655
ts-Vha: 0.22436E-01 eV
656
scf: 12 -7329.379931 -7329.379871 -7329.397788 0.000172 -6.816632 0.004681
657
ts-Vha: 0.22456E-01 eV
658
scf: 13 -7329.379907 -7329.379890 -7329.397803 0.000112 -6.816259 0.004183
659
ts-Vha: 0.22515E-01 eV
660
scf: 14 -7329.379920 -7329.379908 -7329.397817 0.000280 -6.816897 0.002886
661
ts-Vha: 0.22508E-01 eV
662
scf: 15 -7329.379917 -7329.379913 -7329.397820 0.000048 -6.817575 0.002283
663
ts-Vha: 0.22540E-01 eV
664
scf: 16 -7329.379919 -7329.379916 -7329.397822 0.000031 -6.818078 0.001723
665
ts-Vha: 0.22551E-01 eV
666
scf: 17 -7329.379916 -7329.379916 -7329.397822 0.000042 -6.818237 0.000821
649
scf: 1 -7354.229573 -7327.487678 -7327.504294 1.548770 -5.827535 5.944542
650
timer: Routine,Calls,Time,% = IterSCF 1 5.337 64.45
651
ts-Vha: 0.64885E-01 eV
652
scf: 2 -7329.221772 -7328.493904 -7328.511218 0.034214 -5.903272 3.553944
653
ts-Vha: -0.24241E-01 eV
654
scf: 3 -7329.276793 -7329.027683 -7329.045678 0.043623 -6.022809 1.136323
655
ts-Vha: 0.23357E-01 eV
656
scf: 4 -7329.248786 -7329.206197 -7329.224574 0.033235 -6.195930 0.809021
657
ts-Vha: 0.40306E-02 eV
658
scf: 5 -7329.133382 -7329.215051 -7329.233622 0.021076 -6.592441 0.595955
659
ts-Vha: 0.27824E-01 eV
660
scf: 6 -7329.247359 -7329.246304 -7329.264711 0.011387 -6.776853 0.336371
661
ts-Vha: 0.17886E-01 eV
662
scf: 7 -7329.181569 -7329.246472 -7329.264521 0.024284 -6.818244 0.471820
663
ts-Vha: 0.21913E-01 eV
664
scf: 8 -7329.277341 -7329.273367 -7329.291414 0.010583 -6.815519 0.039055
665
ts-Vha: 0.22075E-01 eV
666
scf: 9 -7329.273696 -7329.273551 -7329.291572 0.000523 -6.816088 0.029016
667
ts-Vha: 0.22977E-01 eV
668
scf: 10 -7329.274294 -7329.273991 -7329.291935 0.000643 -6.819740 0.013194
669
ts-Vha: 0.22760E-01 eV
670
scf: 11 -7329.274091 -7329.274043 -7329.291973 0.000134 -6.819933 0.010341
671
ts-Vha: 0.22420E-01 eV
672
scf: 12 -7329.274167 -7329.274108 -7329.292020 0.000171 -6.817846 0.004679
673
ts-Vha: 0.22440E-01 eV
674
scf: 13 -7329.274144 -7329.274127 -7329.292035 0.000112 -6.817473 0.004163
675
ts-Vha: 0.22498E-01 eV
676
scf: 14 -7329.274163 -7329.274150 -7329.292055 0.000279 -6.818107 0.002876
677
ts-Vha: 0.22490E-01 eV
678
scf: 15 -7329.274159 -7329.274155 -7329.292058 0.000048 -6.818788 0.002289
679
ts-Vha: 0.22522E-01 eV
680
scf: 16 -7329.274161 -7329.274158 -7329.292059 0.000031 -6.819294 0.001727
681
ts-Vha: 0.22534E-01 eV
682
scf: 17 -7329.274159 -7329.274158 -7329.292060 0.000043 -6.819456 0.000819
668
684
SCF Convergence by DM+H criterion
669
max |DM_out - DM_in| : 0.0000424560
670
max |H_out - H_in| (eV) : 0.0008207950
685
max |DM_out - DM_in| : 0.0000427938
686
max |H_out - H_in| (eV) : 0.0008186236
671
687
SCF cycle converged after 17 iterations
673
689
***************************
674
690
* WELCOME TO TRANSIESTA *
675
691
***************************
677
ts-Vha: 0.22551E-01 eV
693
ts-Vha: 0.22534E-01 eV
679
Created the TranSIESTA H,S sparsity pattern.
695
transiesta: created H and S sparsity pattern:
680
696
<sparsity:(M of: G ((UC of: T T T T T T T sparsity for geom step 0)))
681
nrows_g=432 nrows=432 sparsity=.1763 nnzs=32904, refcount: 2>
683
TranSIESTA global update sparsity pattern same as H,S
685
transiesta: Determining an optimal tri-matrix using: atom+GPS
697
nrows_g=432 nrows=432 sparsity=.1763 nnzs=32904, refcount: 1>
699
transiesta: update sparsity pattern same as H and S.
701
transiesta: Determining an optimal tri-matrix using: atom+GGPS
686
702
transiesta: Established a near-optimal partition for the tri-diagonal matrix.
688
[ 45, 36, 63, 108, 108, 72 ]
689
transiesta: Matrix elements in tri / full: 96066 / 186624
704
[ 18, [36] * 2, 63, [108] * 2, 63 ]
705
transiesta: Matrix elements in % of full matrix: 49.91319 %
691
707
transiesta: mem of electrodes (static): 0.08MB
692
708
transiesta: mem of global update arrays (static): 1.00MB
693
transiesta: mem of tri-diagonal matrices: 2.93MB
694
transiesta: Total memory usage: 4.01MB
709
transiesta: mem of tri-diagonal matrices: 2.84MB
710
transiesta: Total memory usage: 3.93MB
696
712
transiesta: Charge distribution, target = 192.00000
697
713
Total charge [Q] : 192.00000
698
Device [D] : 125.21070
700
el-1 / device [C1] : 1.39414
702
el-2 / device [C2] : 1.39419
704
el-3 / device [C3] : 1.39414
706
el-4 / device [C4] : 1.39419
714
Device [D] : 125.21334
716
el-1 / device [C1] : 1.39282
718
el-2 / device [C2] : 1.39287
720
el-3 / device [C3] : 1.39282
722
el-4 / device [C4] : 1.39287
709
725
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
710
ts-q: 125.485 14.606 1.396 14.606 1.396 14.606 1.396 14.606 1.396 2.818E-1
711
ts-Vha: -0.97201E-01 eV
726
ts-q: 125.488 14.607 1.395 14.607 1.395 14.607 1.395 14.607 1.395 2.820E-1
727
ts-Vha: -0.97217E-01 eV
713
729
siesta: Program's energy decomposition (eV):
714
siesta: Ebs = -2820.542319
730
siesta: Ebs = -2820.793687
715
731
siesta: Eions = 11965.679247
716
siesta: Ena = 2421.787249
717
siesta: Ekin = 4825.554999
718
siesta: Enl = -618.621887
732
siesta: Ena = 2421.854013
733
siesta: Ekin = 4825.404412
734
siesta: Enl = -618.736775
719
735
siesta: Eso = 0.000000
720
736
siesta: Eldau = 0.000000
721
siesta: DEna = 134.243207
722
siesta: DUscf = 9.973191
737
siesta: DEna = 134.495310
738
siesta: DUscf = 9.970945
723
739
siesta: DUext = 0.000000
724
siesta: Exc = -2138.823187
740
siesta: Enegf = 0.000000
741
siesta: Exc = -2138.771920
725
742
siesta: eta*DQ = 0.000000
726
743
siesta: Emadel = 0.000000
727
744
siesta: Emeta = 0.000000
728
745
siesta: Emolmec = 0.000000
729
746
siesta: Ekinion = 0.000000
730
siesta: Eharris = -7333.661986
731
siesta: Etot = -7331.565674
732
siesta: FreeEng = -7331.565674
747
siesta: Eharris = -7333.562882
748
siesta: Etot = -7331.463262
749
siesta: FreeEng = -7331.463262
734
751
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
735
ts-scf: 1 -7333.661986 -7331.565674 -7331.565674 0.016887 -6.818237 0.737054
736
timer: Routine,Calls,Time,% = TS 1 0.274 0.53
737
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
738
ts-q: 125.290 14.606 1.395 14.606 1.395 14.606 1.395 14.606 1.395 8.113E-2
739
ts-Vha: -0.57588E-02 eV
740
ts-scf: 2 -7328.395798 -7329.996211 -7329.996211 0.005282 -6.818237 0.158064
741
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
742
ts-q: 125.243 14.606 1.394 14.606 1.394 14.606 1.394 14.606 1.394 3.120E-2
743
ts-Vha: 0.13496E-01 eV
744
ts-scf: 3 -7329.109182 -7329.553903 -7329.553903 0.001755 -6.818237 0.056071
745
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
746
ts-q: 125.232 14.606 1.394 14.606 1.394 14.606 1.394 14.606 1.394 1.906E-2
747
ts-Vha: 0.15363E-01 eV
748
ts-scf: 4 -7329.274200 -7329.414344 -7329.414344 0.001077 -6.818237 0.017348
749
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
750
ts-q: 125.231 14.606 1.394 14.606 1.394 14.606 1.394 14.606 1.394 1.881E-2
751
ts-Vha: 0.15529E-01 eV
752
ts-scf: 5 -7329.438729 -7329.426694 -7329.426694 0.001597 -6.818237 0.007330
753
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
754
ts-q: 125.235 14.606 1.394 14.606 1.394 14.606 1.394 14.606 1.394 2.376E-2
755
ts-Vha: 0.13518E-01 eV
756
ts-scf: 6 -7329.544420 -7329.485538 -7329.485538 0.000312 -6.818237 0.014733
757
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
758
ts-q: 125.216 14.606 1.394 14.606 1.394 14.606 1.394 14.606 1.394 3.726E-3
759
ts-Vha: 0.22201E-01 eV
760
ts-scf: 7 -7329.141842 -7329.314092 -7329.314092 0.001006 -6.818237 0.047398
761
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
762
ts-q: 125.231 14.606 1.394 14.606 1.394 14.606 1.394 14.606 1.394 1.964E-2
763
ts-Vha: 0.15231E-01 eV
764
ts-scf: 8 -7329.588777 -7329.451424 -7329.451424 0.000695 -6.818237 0.001432
765
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
766
ts-q: 125.231 14.606 1.394 14.606 1.394 14.606 1.394 14.606 1.394 1.955E-2
767
ts-Vha: 0.15265E-01 eV
768
ts-scf: 9 -7329.449280 -7329.450353 -7329.450353 0.000014 -6.818237 0.001153
769
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
770
ts-q: 125.231 14.606 1.394 14.606 1.394 14.606 1.394 14.606 1.394 1.950E-2
771
ts-Vha: 0.15280E-01 eV
772
ts-scf: 10 -7329.447465 -7329.448909 -7329.448909 0.000040 -6.818237 0.000625
752
ts-scf: 1 -7333.562882 -7331.463262 -7331.463262 0.016888 -6.819456 0.736819
753
timer: Routine,Calls,Time,% = TS 1 0.280 0.49
754
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
755
ts-q: 125.293 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 8.112E-2
756
ts-Vha: -0.57675E-02 eV
757
ts-scf: 2 -7328.287682 -7329.890955 -7329.890955 0.005281 -6.819456 0.157990
758
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
759
ts-q: 125.245 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 3.117E-2
760
ts-Vha: 0.13486E-01 eV
761
ts-scf: 3 -7329.002378 -7329.447872 -7329.447872 0.001755 -6.819456 0.055916
762
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
763
ts-q: 125.235 14.607 1.392 14.607 1.392 14.607 1.392 14.607 1.392 1.907E-2
764
ts-Vha: 0.15346E-01 eV
765
ts-scf: 4 -7329.168600 -7329.308530 -7329.308530 0.001074 -6.819456 0.017351
766
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
767
ts-q: 125.233 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 1.882E-2
768
ts-Vha: 0.15514E-01 eV
769
ts-scf: 5 -7329.333371 -7329.321104 -7329.321104 0.001599 -6.819456 0.007323
770
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
771
ts-q: 125.238 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 2.383E-2
772
ts-Vha: 0.13475E-01 eV
773
ts-scf: 6 -7329.440233 -7329.380650 -7329.380650 0.000314 -6.819456 0.014822
774
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
775
ts-q: 125.220 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 5.674E-3
776
ts-Vha: 0.21336E-01 eV
777
ts-scf: 7 -7329.068619 -7329.224975 -7329.224975 0.000905 -6.819456 0.041672
778
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
779
ts-q: 125.234 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 1.965E-2
780
ts-Vha: 0.15215E-01 eV
781
ts-scf: 8 -7329.466585 -7329.345759 -7329.345759 0.000592 -6.819456 0.001431
782
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
783
ts-q: 125.234 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 1.956E-2
784
ts-Vha: 0.15248E-01 eV
785
ts-scf: 9 -7329.343628 -7329.344694 -7329.344694 0.000014 -6.819456 0.001153
786
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
787
ts-q: 125.234 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 1.951E-2
788
ts-Vha: 0.15264E-01 eV
789
ts-scf: 10 -7329.341834 -7329.343265 -7329.343265 0.000040 -6.819456 0.000624
774
791
SCF Convergence by DM+H criterion
775
max |DM_out - DM_in| : 0.0000403629
776
max |H_out - H_in| (eV) : 0.0006249114
792
max |DM_out - DM_in| : 0.0000396917
793
max |H_out - H_in| (eV) : 0.0006243249
777
794
SCF cycle converged after 10 iterations
779
796
Using DM_out to compute the final energy and forces
780
797
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 25 72
781
ts-Vha: 0.15280E-01 eV
783
siesta: E_KS(eV) = -7329.4489
785
siesta: E_KS - E_eggbox = -7329.4489
798
ts-Vha: 0.15264E-01 eV
800
siesta: E_KS(eV) = -7329.3433
802
siesta: E_KS - E_eggbox = -7329.3433
787
804
siesta: Atomic forces (eV/Ang):
788
1 -0.056142 -0.000000 0.000691
789
2 0.059806 0.000000 0.000526
790
3 -0.069701 -0.000000 0.000690
791
4 0.054736 0.000000 0.000549
792
5 -0.016615 0.000000 0.000725
793
6 0.005966 -0.000000 0.000693
794
7 0.000747 -0.000000 0.000533
795
8 0.004051 -0.000000 0.000676
796
9 -0.009472 0.000000 0.000554
797
10 -0.067148 -0.000000 0.000709
798
11 -0.883399 0.000000 0.002652
799
12 8.837957 0.000000 -0.007778
800
13 0.000691 0.000000 -0.056142
801
14 0.000526 -0.000000 0.059806
802
15 0.000690 0.000000 -0.069701
803
16 0.000549 0.000000 0.054736
804
17 0.000725 0.000000 -0.016615
805
18 0.000693 -0.000000 0.005966
806
19 0.000533 0.000000 0.000747
807
20 0.000676 0.000000 0.004051
808
21 0.000554 0.000000 -0.009472
809
22 0.000709 -0.000000 -0.067148
810
23 0.002652 0.000000 -0.883399
811
24 -0.007778 -0.000000 8.837957
812
25 0.015350 -0.000000 -8.865124
813
26 0.001213 0.000000 0.883003
814
27 0.000778 0.000000 0.070681
815
28 0.000503 -0.000000 0.005540
816
29 0.000692 0.000000 0.006852
817
30 0.000561 -0.000000 -0.005320
818
31 0.000709 -0.000000 -0.005009
819
32 0.000684 -0.000000 0.017400
820
33 0.000521 -0.000000 -0.059101
821
34 0.000706 -0.000000 0.080828
822
35 0.000553 -0.000000 -0.064068
823
36 0.000701 -0.000000 0.057249
824
37 -8.865124 0.000000 0.015350
825
38 0.883003 -0.000000 0.001213
826
39 0.070681 -0.000000 0.000778
827
40 0.005540 -0.000000 0.000503
828
41 0.006852 -0.000000 0.000692
829
42 -0.005320 -0.000000 0.000561
830
43 -0.005009 0.000000 0.000709
831
44 0.017400 0.000000 0.000684
832
45 -0.059101 0.000000 0.000521
833
46 0.080828 -0.000000 0.000706
834
47 -0.064068 -0.000000 0.000553
835
48 0.057249 -0.000000 0.000701
836
----------------------------------------
837
Tot 0.007911 -0.000000 0.007911
838
----------------------------------------
840
Res 1.482784 sqrt( Sum f_i^2 / 3N )
841
----------------------------------------
842
Max 8.865124 constrained
805
1 -0.056075 0.000000 0.000691
806
2 0.059768 0.000000 0.000525
807
3 -0.069571 -0.000000 0.000689
808
4 0.054501 -0.000000 0.000548
809
5 -0.016527 -0.000000 0.000723
810
6 0.005984 -0.000000 0.000694
811
7 0.000760 0.000000 0.000532
812
8 0.004161 -0.000000 0.000675
813
9 -0.009597 0.000000 0.000553
814
10 -0.067664 -0.000000 0.000708
815
11 -0.899465 -0.000000 0.002649
816
12 8.870077 -0.000000 -0.007782
817
13 0.000691 0.000000 -0.056075
818
14 0.000525 0.000000 0.059768
819
15 0.000689 0.000000 -0.069570
820
16 0.000548 -0.000000 0.054499
821
17 0.000723 0.000000 -0.016526
822
18 0.000694 -0.000000 0.005983
823
19 0.000532 -0.000000 0.000760
824
20 0.000675 -0.000000 0.004161
825
21 0.000553 0.000000 -0.009597
826
22 0.000708 0.000000 -0.067664
827
23 0.002649 -0.000000 -0.899465
828
24 -0.007782 0.000000 8.870077
829
25 0.015351 -0.000000 -8.897188
830
26 0.001212 -0.000000 0.899127
831
27 0.000777 0.000000 0.071090
832
28 0.000502 -0.000000 0.005654
833
29 0.000692 -0.000000 0.006873
834
30 0.000560 -0.000000 -0.005346
835
31 0.000707 0.000000 -0.005067
836
32 0.000685 -0.000000 0.017280
837
33 0.000519 0.000000 -0.058888
838
34 0.000705 -0.000000 0.080833
839
35 0.000552 0.000000 -0.064042
840
36 0.000699 -0.000000 0.057142
841
37 -8.897188 0.000000 0.015351
842
38 0.899127 -0.000000 0.001212
843
39 0.071090 0.000000 0.000777
844
40 0.005655 -0.000000 0.000502
845
41 0.006873 0.000000 0.000692
846
42 -0.005345 -0.000000 0.000560
847
43 -0.005067 -0.000000 0.000707
848
44 0.017281 -0.000000 0.000685
849
45 -0.058891 0.000000 0.000519
850
46 0.080834 -0.000000 0.000705
851
47 -0.064042 0.000000 0.000552
852
48 0.057142 -0.000000 0.000699
853
----------------------------------------
854
Tot 0.007985 0.000000 0.007985
855
----------------------------------------
857
Res 1.488373 sqrt( Sum f_i^2 / 3N )
858
----------------------------------------
859
Max 8.897188 constrained
844
Stress-tensor-Voigt (kbar): -9.53 0.00 -9.53 0.00 -0.00 -0.01
845
(Free)E + p*V (eV/cell) -7281.4944
846
Target enthalpy (eV/cell) -7329.4489
861
Stress-tensor-Voigt (kbar): -9.58 0.00 -9.58 -0.00 -0.00 -0.01
862
(Free)E + p*V (eV/cell) -7281.1195
863
Target enthalpy (eV/cell) -7329.3433
848
865
mulliken: Atomic and Orbital Populations:
854
871
1 4.000 0.899 0.987 0.978 1.085 0.018 0.000 0.004 0.017
856
2 4.000 0.899 0.987 0.978 1.085 0.018 0.000 0.004 0.017
873
2 4.000 0.900 0.987 0.978 1.085 0.018 0.000 0.004 0.017
858
875
3 4.000 0.899 0.987 0.978 1.085 0.018 -0.000 0.004 0.017
860
4 4.000 0.900 0.990 0.973 1.085 0.018 0.000 0.004 0.018
877
4 4.000 0.901 0.990 0.973 1.085 0.018 0.000 0.004 0.018
862
5 4.003 0.897 0.983 0.987 1.084 0.018 -0.000 0.004 0.017
879
5 4.003 0.898 0.983 0.987 1.084 0.018 -0.000 0.004 0.017
864
881
6 4.000 0.901 0.982 0.978 1.086 0.018 -0.000 0.004 0.019
866
883
7 4.002 0.897 0.984 0.988 1.083 0.018 -0.000 0.004 0.016
868
8 3.999 0.901 0.982 0.976 1.087 0.018 -0.000 0.004 0.019
885
8 3.999 0.902 0.982 0.976 1.087 0.018 -0.000 0.004 0.019
870
887
9 4.003 0.896 0.985 0.990 1.082 0.018 -0.000 0.004 0.015
872
10 3.998 0.907 0.978 0.971 1.090 0.017 -0.000 0.004 0.021
889
10 3.998 0.908 0.978 0.971 1.089 0.017 -0.000 0.004 0.021
874
11 3.981 0.885 0.981 0.985 1.074 0.024 0.000 0.007 0.011
891
11 3.981 0.886 0.981 0.985 1.074 0.025 0.000 0.007 0.011
876
12 4.020 1.096 0.942 0.866 1.032 0.016 0.004 0.008 0.045
893
12 4.019 1.096 0.942 0.866 1.032 0.016 0.004 0.008 0.045
878
895
13 4.000 0.899 0.987 1.085 0.978 0.000 0.018 0.016 0.017
880
14 4.000 0.899 0.987 1.085 0.978 0.000 0.018 0.016 0.017
897
14 4.000 0.900 0.987 1.085 0.978 0.000 0.018 0.016 0.017
882
899
15 4.000 0.899 0.987 1.085 0.978 -0.000 0.018 0.016 0.017
884
16 4.000 0.900 0.990 1.085 0.973 0.000 0.018 0.016 0.018
901
16 4.000 0.901 0.990 1.085 0.973 0.000 0.018 0.016 0.018
886
17 4.003 0.897 0.983 1.084 0.987 -0.000 0.018 0.017 0.017
903
17 4.003 0.898 0.983 1.084 0.987 -0.000 0.018 0.016 0.017
888
905
18 4.000 0.901 0.982 1.086 0.978 -0.000 0.018 0.016 0.019
890
907
19 4.002 0.897 0.984 1.083 0.988 -0.000 0.018 0.016 0.016
892
20 3.999 0.901 0.982 1.087 0.976 -0.000 0.018 0.016 0.019
909
20 3.999 0.902 0.982 1.087 0.976 -0.000 0.018 0.016 0.019
894
911
21 4.003 0.896 0.985 1.082 0.990 -0.000 0.018 0.016 0.015
896
22 3.998 0.907 0.978 1.090 0.971 -0.000 0.017 0.015 0.021
913
22 3.998 0.908 0.978 1.089 0.971 -0.000 0.017 0.015 0.021
898
23 3.981 0.885 0.981 1.074 0.985 0.000 0.024 0.021 0.011
900
24 4.020 1.096 0.942 1.032 0.866 0.004 0.016 0.017 0.045
902
25 4.020 1.096 0.942 1.032 0.866 0.004 0.016 0.017 0.045
904
26 3.981 0.885 0.981 1.074 0.985 0.000 0.024 0.021 0.011
906
27 3.998 0.907 0.978 1.090 0.971 -0.000 0.017 0.015 0.021
915
23 3.981 0.886 0.981 1.074 0.985 0.000 0.025 0.021 0.011
917
24 4.019 1.096 0.942 1.032 0.866 0.004 0.016 0.017 0.045
919
25 4.019 1.096 0.942 1.032 0.866 0.004 0.016 0.017 0.045
921
26 3.981 0.886 0.981 1.074 0.985 0.000 0.025 0.021 0.011
923
27 3.998 0.908 0.978 1.089 0.971 -0.000 0.017 0.015 0.021
908
925
28 4.003 0.896 0.985 1.082 0.990 -0.000 0.018 0.016 0.015
910
29 3.999 0.901 0.982 1.087 0.976 -0.000 0.018 0.016 0.019
927
29 3.999 0.902 0.982 1.087 0.976 -0.000 0.018 0.016 0.019
912
929
30 4.002 0.897 0.984 1.083 0.988 -0.000 0.018 0.016 0.016
914
931
31 3.999 0.901 0.982 1.086 0.978 -0.000 0.018 0.016 0.019
916
32 4.003 0.897 0.983 1.084 0.987 -0.000 0.018 0.017 0.017
933
32 4.003 0.898 0.983 1.084 0.987 -0.000 0.018 0.016 0.017
918
935
33 4.000 0.900 0.990 1.085 0.973 0.000 0.018 0.016 0.018
920
937
34 4.000 0.899 0.987 1.085 0.978 -0.000 0.018 0.016 0.017
922
35 4.000 0.899 0.987 1.085 0.978 0.000 0.018 0.016 0.017
939
35 4.000 0.900 0.987 1.085 0.978 0.000 0.018 0.016 0.017
924
941
36 4.000 0.899 0.987 1.085 0.978 0.000 0.018 0.016 0.017
926
37 4.020 1.096 0.942 0.866 1.032 0.016 0.004 0.008 0.045
928
38 3.981 0.885 0.981 0.985 1.074 0.024 0.000 0.007 0.011
943
37 4.019 1.096 0.942 0.866 1.032 0.016 0.004 0.008 0.045
945
38 3.981 0.886 0.981 0.985 1.074 0.025 0.000 0.007 0.011
930
39 3.998 0.907 0.978 0.971 1.090 0.017 -0.000 0.004 0.021
947
39 3.998 0.908 0.978 0.971 1.089 0.017 -0.000 0.004 0.021
932
949
40 4.003 0.896 0.985 0.990 1.082 0.018 -0.000 0.004 0.015
934
41 3.999 0.901 0.982 0.976 1.087 0.018 -0.000 0.004 0.019
951
41 3.999 0.902 0.982 0.976 1.087 0.018 -0.000 0.004 0.019
936
953
42 4.002 0.897 0.984 0.988 1.083 0.018 -0.000 0.004 0.016
938
955
43 3.999 0.901 0.982 0.978 1.086 0.018 -0.000 0.004 0.019
940
44 4.003 0.897 0.983 0.987 1.084 0.018 -0.000 0.004 0.017
957
44 4.003 0.898 0.983 0.987 1.084 0.018 -0.000 0.004 0.017
942
959
45 4.000 0.900 0.990 0.973 1.085 0.018 0.000 0.004 0.018
944
961
46 4.000 0.899 0.987 0.978 1.085 0.018 -0.000 0.004 0.017
946
47 4.000 0.899 0.987 0.978 1.085 0.018 0.000 0.004 0.017
963
47 4.000 0.900 0.987 0.978 1.085 0.018 0.000 0.004 0.017
948
965
48 4.000 0.899 0.987 0.978 1.085 0.018 0.000 0.004 0.017
951
968
mulliken: Qtot = 192.020
953
970
siesta: Program's energy decomposition (eV):
954
siesta: Ebs = -2894.026716
971
siesta: Ebs = -2894.290488
955
972
siesta: Eions = 11965.679247
956
siesta: Ena = 2421.787249
957
siesta: Ekin = 4816.815917
958
siesta: Enl = -616.832204
973
siesta: Ena = 2421.854013
974
siesta: Ekin = 4816.664371
975
siesta: Enl = -616.947987
959
976
siesta: Eso = 0.000000
960
977
siesta: Eldau = 0.000000
961
siesta: DEna = 139.450434
962
siesta: DUscf = 10.205633
978
siesta: DEna = 139.705294
979
siesta: DUscf = 10.203799
963
980
siesta: DUext = 0.000000
964
siesta: Exc = -2135.196691
981
siesta: Enegf = 0.000000
982
siesta: Exc = -2135.143508
965
983
siesta: eta*DQ = 0.000000
966
984
siesta: Emadel = 0.000000
967
985
siesta: Emeta = 0.000000
968
986
siesta: Emolmec = 0.000000
969
987
siesta: Ekinion = 0.000000
970
siesta: Eharris = -7329.447465
971
siesta: Etot = -7329.448909
972
siesta: FreeEng = -7329.448909
988
siesta: Eharris = -7329.341834
989
siesta: Etot = -7329.343265
990
siesta: FreeEng = -7329.343265
974
992
siesta: Final energy (eV):
975
siesta: Band Struct. = -2894.026716
976
siesta: Kinetic = 4816.815917
977
siesta: Hartree = 19001.561952
993
siesta: Band Struct. = -2894.290488
994
siesta: Kinetic = 4816.664371
995
siesta: Hartree = 19001.242259
978
996
siesta: Eldau = 0.000000
979
997
siesta: Eso = 0.000000
980
998
siesta: Ext. field = 0.000000
981
siesta: Exch.-corr. = -2135.196691
982
siesta: Ion-electron = -42923.147302
983
siesta: Ion-ion = 13910.517214
999
siesta: Enegf = 0.000000
1000
siesta: Exch.-corr. = -2135.143508
1001
siesta: Ion-electron = -42922.690365
1002
siesta: Ion-ion = 13910.583978
984
1003
siesta: Ekinion = 0.000000
985
siesta: Total = -7329.448909
986
siesta: Fermi = -6.818237
1004
siesta: Total = -7329.343265
1005
siesta: Fermi = -6.819456
988
1007
siesta: Atomic forces (eV/Ang):
989
siesta: 1 -0.056142 -0.000000 0.000691
990
siesta: 2 0.059806 0.000000 0.000526
991
siesta: 3 -0.069701 -0.000000 0.000690
992
siesta: 4 0.054736 0.000000 0.000549
993
siesta: 5 -0.016615 0.000000 0.000725
994
siesta: 6 0.005966 -0.000000 0.000693
995
siesta: 7 0.000747 -0.000000 0.000533
996
siesta: 8 0.004051 -0.000000 0.000676
997
siesta: 9 -0.009472 0.000000 0.000554
998
siesta: 10 -0.067148 -0.000000 0.000709
999
siesta: 11 -0.883399 0.000000 0.002652
1000
siesta: 12 8.837957 0.000000 -0.007778
1001
siesta: 13 0.000691 0.000000 -0.056142
1002
siesta: 14 0.000526 -0.000000 0.059806
1003
siesta: 15 0.000690 0.000000 -0.069701
1004
siesta: 16 0.000549 0.000000 0.054736
1005
siesta: 17 0.000725 0.000000 -0.016615
1006
siesta: 18 0.000693 -0.000000 0.005966
1007
siesta: 19 0.000533 0.000000 0.000747
1008
siesta: 20 0.000676 0.000000 0.004051
1009
siesta: 21 0.000554 0.000000 -0.009472
1010
siesta: 22 0.000709 -0.000000 -0.067148
1011
siesta: 23 0.002652 0.000000 -0.883399
1012
siesta: 24 -0.007778 -0.000000 8.837957
1013
siesta: 25 0.015350 -0.000000 -8.865124
1014
siesta: 26 0.001213 0.000000 0.883003
1015
siesta: 27 0.000778 0.000000 0.070681
1016
siesta: 28 0.000503 -0.000000 0.005540
1017
siesta: 29 0.000692 0.000000 0.006852
1018
siesta: 30 0.000561 -0.000000 -0.005320
1019
siesta: 31 0.000709 -0.000000 -0.005009
1020
siesta: 32 0.000684 -0.000000 0.017400
1021
siesta: 33 0.000521 -0.000000 -0.059101
1022
siesta: 34 0.000706 -0.000000 0.080828
1023
siesta: 35 0.000553 -0.000000 -0.064068
1024
siesta: 36 0.000701 -0.000000 0.057249
1025
siesta: 37 -8.865124 0.000000 0.015350
1026
siesta: 38 0.883003 -0.000000 0.001213
1027
siesta: 39 0.070681 -0.000000 0.000778
1028
siesta: 40 0.005540 -0.000000 0.000503
1029
siesta: 41 0.006852 -0.000000 0.000692
1030
siesta: 42 -0.005320 -0.000000 0.000561
1031
siesta: 43 -0.005009 0.000000 0.000709
1032
siesta: 44 0.017400 0.000000 0.000684
1033
siesta: 45 -0.059101 0.000000 0.000521
1034
siesta: 46 0.080828 -0.000000 0.000706
1035
siesta: 47 -0.064068 -0.000000 0.000553
1036
siesta: 48 0.057249 -0.000000 0.000701
1008
siesta: 1 -0.056075 0.000000 0.000691
1009
siesta: 2 0.059768 0.000000 0.000525
1010
siesta: 3 -0.069571 -0.000000 0.000689
1011
siesta: 4 0.054501 -0.000000 0.000548
1012
siesta: 5 -0.016527 -0.000000 0.000723
1013
siesta: 6 0.005984 -0.000000 0.000694
1014
siesta: 7 0.000760 0.000000 0.000532
1015
siesta: 8 0.004161 -0.000000 0.000675
1016
siesta: 9 -0.009597 0.000000 0.000553
1017
siesta: 10 -0.067664 -0.000000 0.000708
1018
siesta: 11 -0.899465 -0.000000 0.002649
1019
siesta: 12 8.870077 -0.000000 -0.007782
1020
siesta: 13 0.000691 0.000000 -0.056075
1021
siesta: 14 0.000525 0.000000 0.059768
1022
siesta: 15 0.000689 0.000000 -0.069570
1023
siesta: 16 0.000548 -0.000000 0.054499
1024
siesta: 17 0.000723 0.000000 -0.016526
1025
siesta: 18 0.000694 -0.000000 0.005983
1026
siesta: 19 0.000532 -0.000000 0.000760
1027
siesta: 20 0.000675 -0.000000 0.004161
1028
siesta: 21 0.000553 0.000000 -0.009597
1029
siesta: 22 0.000708 0.000000 -0.067664
1030
siesta: 23 0.002649 -0.000000 -0.899465
1031
siesta: 24 -0.007782 0.000000 8.870077
1032
siesta: 25 0.015351 -0.000000 -8.897188
1033
siesta: 26 0.001212 -0.000000 0.899127
1034
siesta: 27 0.000777 0.000000 0.071090
1035
siesta: 28 0.000502 -0.000000 0.005654
1036
siesta: 29 0.000692 -0.000000 0.006873
1037
siesta: 30 0.000560 -0.000000 -0.005346
1038
siesta: 31 0.000707 0.000000 -0.005067
1039
siesta: 32 0.000685 -0.000000 0.017280
1040
siesta: 33 0.000519 0.000000 -0.058888
1041
siesta: 34 0.000705 -0.000000 0.080833
1042
siesta: 35 0.000552 0.000000 -0.064042
1043
siesta: 36 0.000699 -0.000000 0.057142
1044
siesta: 37 -8.897188 0.000000 0.015351
1045
siesta: 38 0.899127 -0.000000 0.001212
1046
siesta: 39 0.071090 0.000000 0.000777
1047
siesta: 40 0.005655 -0.000000 0.000502
1048
siesta: 41 0.006873 0.000000 0.000692
1049
siesta: 42 -0.005345 -0.000000 0.000560
1050
siesta: 43 -0.005067 -0.000000 0.000707
1051
siesta: 44 0.017281 -0.000000 0.000685
1052
siesta: 45 -0.058891 0.000000 0.000519
1053
siesta: 46 0.080834 -0.000000 0.000705
1054
siesta: 47 -0.064042 0.000000 0.000552
1055
siesta: 48 0.057142 -0.000000 0.000699
1037
1056
siesta: ----------------------------------------
1038
siesta: Tot 0.007911 -0.000000 0.007911
1057
siesta: Tot 0.007985 0.000000 0.007985
1040
1059
siesta: Stress tensor (static) (eV/Ang**3):
1041
siesta: -0.005947 -0.000000 -0.000004
1042
siesta: 0.000000 0.000002 -0.000000
1043
siesta: -0.000004 -0.000000 -0.005947
1060
siesta: -0.005981 0.000000 -0.000004
1061
siesta: -0.000000 0.000002 0.000000
1062
siesta: -0.000004 -0.000000 -0.005981
1045
1064
siesta: Cell volume = 12096.750000 Ang**3
1047
1066
siesta: Pressure (static):
1048
1067
siesta: Solid Molecule Units
1049
siesta: 0.00004318 0.00005312 Ry/Bohr**3
1050
siesta: 0.00396425 0.00487729 eV/Ang**3
1051
siesta: 6.35149820 7.81435932 kBar
1052
(Free)E+ p_basis*V_orbitals = -7318.116448
1053
(Free)Eharris+ p_basis*V_orbitals = -7318.115004
1068
siesta: 0.00004342 0.00005336 Ry/Bohr**3
1069
siesta: 0.00398651 0.00489937 eV/Ang**3
1070
siesta: 6.38715925 7.84974664 kBar
1071
(Free)E+ p_basis*V_orbitals = -7318.010803
1072
(Free)Eharris+ p_basis*V_orbitals = -7318.009373
1055
siesta: Electric dipole (a.u.) = -0.000000 -0.000000 -0.000000
1056
siesta: Electric dipole (Debye) = -0.000000 -0.000000 -0.000000
1057
>> End of run: 2-JUL-2017 23:05:14
1074
siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.000000
1075
siesta: Electric dipole (Debye) = 0.000000 0.000000 0.000000
1076
>> End of run: 5-NOV-2018 14:30:38