579
601
stepf: Fermi-Dirac step function
581
603
siesta: Program's energy decomposition (eV):
582
siesta: Ebs = -719.731833
604
siesta: Ebs = -542.323387
583
605
siesta: Eions = 5228.674091
584
siesta: Ena = 1092.429444
585
siesta: Ekin = 2069.792750
586
siesta: Enl = -254.036133
606
siesta: Ena = 1092.439512
607
siesta: Ekin = 2394.980038
608
siesta: Enl = -404.754677
587
609
siesta: Eso = 0.000000
588
610
siesta: Eldau = 0.000000
589
siesta: DEna = 15.976649
590
siesta: DUscf = 0.158309
611
siesta: DEna = -100.729490
612
siesta: DUscf = 23.831104
591
613
siesta: DUext = 0.000000
592
siesta: Exc = -679.226104
614
siesta: Enegf = 0.000000
615
siesta: Exc = -722.928690
593
616
siesta: eta*DQ = 0.000000
594
617
siesta: Emadel = 0.000000
595
618
siesta: Emeta = 0.000000
596
619
siesta: Emolmec = 0.000000
597
620
siesta: Ekinion = 0.000000
598
siesta: Eharris = -2966.548611
599
siesta: Etot = -2983.579177
600
siesta: FreeEng = -2983.579177
602
siesta: Eharris(eV) = -2966.548611
605
siesta: Eharris(eV) = -2966.548611
607
timer: Routine,Calls,Time,% = IterSCF 1 0.021 2.92
608
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
609
Geom step, scf iteration, dmax: 1 1 1.795946
621
siesta: Eharris = -2887.353881
622
siesta: Etot = -2945.836294
623
siesta: FreeEng = -2945.836294
625
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
626
scf: 1 -2887.353881 -2945.836294 -2945.836294 1.599341 -2.635148 5.355129
627
timer: Routine,Calls,Time,% = IterSCF 1 0.027 3.80
628
scf: 2 -2959.192645 -2953.287500 -2953.287500 0.204428 -2.990508 2.382441
629
scf: 3 -2955.900777 -2955.249509 -2955.249509 0.212254 -3.212197 0.592819
630
scf: 4 -2955.318734 -2955.286173 -2955.286173 0.011036 -3.138546 0.336410
631
scf: 5 -2955.323596 -2955.308183 -2955.308183 0.017026 -3.026194 0.084474
632
scf: 6 -2955.310582 -2955.309423 -2955.309423 0.004741 -3.016332 0.037141
633
scf: 7 -2955.310089 -2955.309805 -2955.309805 0.003127 -3.016602 0.022202
634
scf: 8 -2955.309851 -2955.309831 -2955.309831 0.000477 -3.020724 0.012639
635
scf: 9 -2955.309841 -2955.309838 -2955.309838 0.000453 -3.026720 0.004171
636
scf: 10 -2955.309840 -2955.309839 -2955.309839 0.000141 -3.028381 0.002025
637
scf: 11 -2955.309840 -2955.309840 -2955.309840 0.000132 -3.029587 0.000631
638
scf: 12 -2955.309840 -2955.309840 -2955.309840 0.000020 -3.029551 0.000377
640
SCF Convergence by DM+H criterion
641
max |DM_out - DM_in| : 0.0000195252
642
max |H_out - H_in| (eV) : 0.0003768401
643
SCF cycle converged after 12 iterations
611
645
Using DM_out to compute the final energy and forces
612
646
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
614
siesta: E_KS - E_eggbox = -2945.3446
648
siesta: E_KS(eV) = -2955.3098
650
siesta: E_KS - E_eggbox = -2955.3098
616
652
siesta: Atomic forces (eV/Ang):
617
1 0.000000 -0.000000 0.000000
618
2 -0.000000 0.000000 0.000000
619
3 0.000000 -0.000001 0.000001
620
4 -0.000000 0.000001 -0.000001
621
5 2.753934 -6.159523 -0.000000
622
6 0.000000 3.695406 -5.645162
623
7 -2.753934 2.464118 5.645161
624
8 -2.753934 6.159523 0.000000
625
9 -0.000000 -3.695406 5.645162
626
10 2.753934 -2.464118 -5.645161
627
----------------------------------------
628
Tot -0.000000 -0.000000 -0.000000
629
----------------------------------------
631
Res 3.017412 sqrt( Sum f_i^2 / 3N )
632
----------------------------------------
633
Max 6.159523 constrained
653
1 -0.000000 -0.000000 -0.000000
654
2 0.000000 0.000000 0.000000
655
3 0.000000 -0.000000 0.000000
656
4 -0.000000 0.000000 -0.000000
657
5 3.186657 -7.127364 -0.000000
658
6 0.000000 4.276062 -6.532182
659
7 -3.186657 2.851303 6.532181
660
8 -3.186657 7.127364 0.000000
661
9 -0.000000 -4.276062 6.532182
662
10 3.186657 -2.851303 -6.532181
663
----------------------------------------
664
Tot 0.000000 -0.000000 0.000000
665
----------------------------------------
667
Res 3.491536 sqrt( Sum f_i^2 / 3N )
668
----------------------------------------
669
Max 7.127364 constrained
635
Stress-tensor-Voigt (kbar): 654.06 456.91 425.46 110.52 28.07 71.70
636
(Free)E + p*V (eV/cell) -2975.1253
637
Target enthalpy (eV/cell) -2945.3446
671
Stress-tensor-Voigt (kbar): 120.20 -280.35 -340.85 224.19 61.34 146.11
672
(Free)E + p*V (eV/cell) -2945.5989
673
Target enthalpy (eV/cell) -2955.3098
639
675
siesta: Stress tensor (static) (eV/Ang**3):
640
0.410796 0.067429 0.044140
641
0.067429 0.290131 0.019735
642
0.044140 0.019735 0.272902
676
0.077591 0.138372 0.090580
677
0.138372 -0.170029 0.040499
678
0.090580 0.040499 -0.205384
644
siesta: Pressure (static): -520.08746577 kBar
680
siesta: Pressure (static): 159.05587273 kBar
646
682
siesta: Stress tensor (total) (eV/Ang**3):
647
0.408226 0.068982 0.044751
648
0.068982 0.285181 0.017520
649
0.044751 0.017520 0.265547
683
0.075021 0.139925 0.091192
684
0.139925 -0.174979 0.038284
685
0.091192 0.038284 -0.212739
651
siesta: Pressure (total): -512.14303830 kBar
687
siesta: Pressure (total): 167.00030020 kBar
653
689
siesta: Temp_ion = 600.000 K
730
769
PhiOnMesh: Number of (b)points on node 0 = 576
731
770
PhiOnMesh: nlist on node 0 = 12098
733
siesta: Eharris(eV) = -2966.465552
736
siesta: Eharris(eV) = -2966.465552
738
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
739
Geom step, scf iteration, dmax: 2 1 1.796533
772
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
773
scf: 1 -2955.103779 -2955.225591 -2955.225591 0.019269 -2.791610 0.291527
774
scf: 2 -2955.079726 -2955.185342 -2955.185342 0.034557 -2.838881 0.732406
775
scf: 3 -2955.245524 -2955.232711 -2955.232711 0.025135 -2.806046 0.025398
776
scf: 4 -2955.232800 -2955.232756 -2955.232756 0.000352 -2.807118 0.017924
777
scf: 5 -2955.232829 -2955.232795 -2955.232795 0.000732 -2.808606 0.002277
778
scf: 6 -2955.232796 -2955.232796 -2955.232796 0.000097 -2.808515 0.001020
779
scf: 7 -2955.232796 -2955.232796 -2955.232796 0.000037 -2.808378 0.000459
781
SCF Convergence by DM+H criterion
782
max |DM_out - DM_in| : 0.0000371307
783
max |H_out - H_in| (eV) : 0.0004590580
784
SCF cycle converged after 7 iterations
741
786
Using DM_out to compute the final energy and forces
742
787
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
789
siesta: E_KS(eV) = -2955.2328
744
791
siesta: Atomic forces (eV/Ang):
745
1 -0.023459 0.047770 -0.009394
746
2 0.006518 -0.011015 0.001835
747
3 -0.457553 0.363008 1.047308
748
4 0.333742 -0.367694 -0.655760
749
5 2.960927 -6.657489 0.147437
750
6 0.029398 4.066689 -6.345271
751
7 -2.519777 2.112466 5.194147
752
8 -2.831152 6.512599 0.083166
753
9 -0.036925 -3.753795 5.937711
754
10 2.550238 -2.344149 -5.327684
755
----------------------------------------
756
Tot 0.011958 -0.031611 0.073495
757
----------------------------------------
759
Res 3.109067 sqrt( Sum f_i^2 / 3N )
760
----------------------------------------
761
Max 6.657489 constrained
792
1 -0.036132 0.065696 -0.013952
793
2 0.016901 -0.007182 0.009303
794
3 -0.498890 0.409335 1.128642
795
4 0.374739 -0.420603 -0.715610
796
5 3.371597 -7.623466 0.157206
797
6 0.037723 4.600487 -7.273294
798
7 -2.902289 2.469417 6.039569
799
8 -3.302051 7.456820 0.088710
800
9 -0.037524 -4.290220 6.832184
801
10 2.984704 -2.697943 -6.169551
802
----------------------------------------
803
Tot 0.008778 -0.037659 0.083207
804
----------------------------------------
806
Res 3.572825 sqrt( Sum f_i^2 / 3N )
807
----------------------------------------
808
Max 7.623466 constrained
763
Stress-tensor-Voigt (kbar): 655.18 437.76 422.69 112.55 45.63 64.94
764
(Free)E + p*V (eV/cell) -2974.6585
765
Target enthalpy (eV/cell) -2945.2809
810
Stress-tensor-Voigt (kbar): 121.82 -299.90 -338.33 226.59 80.67 137.45
811
(Free)E + p*V (eV/cell) -2945.2230
812
Target enthalpy (eV/cell) -2955.2328
767
814
siesta: Stress tensor (static) (eV/Ang**3):
768
0.411497 0.068693 0.039916
769
0.068693 0.278175 0.030694
770
0.039922 0.030693 0.271175
815
0.078602 0.139873 0.085178
816
0.139873 -0.182231 0.052565
817
0.085179 0.052566 -0.203814
772
siesta: Pressure (static): -513.15481158 kBar
819
siesta: Pressure (static): 164.19491933 kBar
774
821
siesta: Stress tensor (total) (eV/Ang**3):
775
0.408927 0.070246 0.040527
776
0.070246 0.273225 0.028479
777
0.040534 0.028478 0.263821
779
siesta: Pressure (total): -505.21038410 kBar
781
siesta: Temp_ion = 532.141 K
822
0.076031 0.141426 0.085790
823
0.141426 -0.187181 0.050350
824
0.085790 0.050351 -0.211169
826
siesta: Pressure (total): 172.13934680 kBar
828
siesta: Temp_ion = 535.247 K
783
830
====================================
784
831
Begin MD step = 3
785
832
====================================
787
834
outcoor: Atomic coordinates (fractional):
788
0.00404000 -0.00438632 0.00075071 1 1 Mg
789
0.49909459 0.50086627 0.49969971 1 2 Mg
790
0.25304454 0.24929415 0.24749725 2 3 C
791
-0.25340990 -0.24938523 -0.24629937 2 4 C
792
0.52771722 -0.02547862 0.24631999 3 5 O
793
0.24366648 0.52855379 -0.02192951 3 6 O
794
-0.03052850 0.25264109 0.52931615 3 7 O
795
-0.52775602 0.02803728 -0.25355964 3 8 O
796
-0.24635253 -0.52950340 0.02598502 3 9 O
797
0.02876467 -0.24884250 -0.52770418 3 10 O
835
0.00403818 -0.00438446 0.00075025 1 1 Mg
836
0.49909477 0.50086632 0.49970047 1 2 Mg
837
0.25302622 0.24929619 0.24751398 2 3 C
838
-0.25339256 -0.24939027 -0.24631168 2 4 C
839
0.52798801 -0.02575285 0.24632151 3 5 O
840
0.24367432 0.52882358 -0.02220973 3 6 O
841
-0.03079167 0.25263938 0.52958361 3 7 O
842
-0.52803205 0.02830748 -0.25355878 3 8 O
843
-0.24635723 -0.52977149 0.02626007 3 9 O
844
0.02903281 -0.24884057 -0.52797109 3 10 O
799
846
outcell: Unit cell vectors (Ang):
800
847
5.677830 0.000000 0.000000
856
906
Setting up quadratic distribution...
857
907
ExtMesh (bp) on 0 = 69 x 68 x 68 = 319056
858
908
PhiOnMesh: Number of (b)points on node 0 = 576
859
PhiOnMesh: nlist on node 0 = 12105
861
siesta: Eharris(eV) = -2966.534021
864
siesta: Eharris(eV) = -2966.534021
866
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
867
Geom step, scf iteration, dmax: 3 1 1.796739
909
PhiOnMesh: nlist on node 0 = 12112
911
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
912
scf: 1 -2955.600857 -2955.346114 -2955.346114 0.016225 -2.700800 0.237347
913
scf: 2 -2955.226113 -2955.313435 -2955.313435 0.027822 -2.702799 0.621242
914
scf: 3 -2955.363393 -2955.352584 -2955.352584 0.020500 -2.696947 0.031448
915
scf: 4 -2955.352677 -2955.352633 -2955.352633 0.000450 -2.694832 0.021180
916
scf: 5 -2955.352693 -2955.352666 -2955.352666 0.000829 -2.691318 0.002934
917
scf: 6 -2955.352670 -2955.352668 -2955.352668 0.000115 -2.691180 0.001708
918
scf: 7 -2955.352669 -2955.352669 -2955.352669 0.000091 -2.691203 0.000562
920
SCF Convergence by DM+H criterion
921
max |DM_out - DM_in| : 0.0000911174
922
max |H_out - H_in| (eV) : 0.0005617032
923
SCF cycle converged after 7 iterations
869
925
Using DM_out to compute the final energy and forces
870
926
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
928
siesta: E_KS(eV) = -2955.3527
872
930
siesta: Atomic forces (eV/Ang):
873
1 -0.046822 0.101704 -0.018951
874
2 0.015547 -0.027356 0.004638
875
3 -0.820943 0.662183 1.883919
876
4 0.599499 -0.665079 -1.177344
877
5 2.973287 -6.717076 0.273486
878
6 0.074491 4.185628 -6.669851
879
7 -2.230136 1.722537 4.553532
880
8 -2.719445 6.418317 0.157221
881
9 -0.051121 -3.659827 5.889587
882
10 2.214972 -2.109062 -4.756186
883
----------------------------------------
884
Tot 0.009329 -0.088028 0.140052
885
----------------------------------------
887
Res 3.056466 sqrt( Sum f_i^2 / 3N )
888
----------------------------------------
889
Max 6.717076 constrained
931
1 -0.073454 0.136271 -0.027457
932
2 0.037369 -0.019797 0.020444
933
3 -0.897663 0.750960 2.031192
934
4 0.676550 -0.762586 -1.288932
935
5 3.328222 -7.608481 0.302560
936
6 0.087610 4.626382 -7.561901
937
7 -2.533880 2.025702 5.308161
938
8 -3.192901 7.272226 0.170957
939
9 -0.055068 -4.113424 6.724135
940
10 2.619048 -2.403725 -5.488777
941
----------------------------------------
942
Tot -0.004167 -0.096472 0.190380
943
----------------------------------------
945
Res 3.476516 sqrt( Sum f_i^2 / 3N )
946
----------------------------------------
947
Max 7.608481 constrained
891
Stress-tensor-Voigt (kbar): 661.55 441.35 446.43 106.98 58.12 54.02
892
(Free)E + p*V (eV/cell) -2975.3196
893
Target enthalpy (eV/cell) -2945.2889
949
Stress-tensor-Voigt (kbar): 126.56 -297.15 -308.91 220.31 94.40 123.75
950
(Free)E + p*V (eV/cell) -2946.0585
951
Target enthalpy (eV/cell) -2955.3527
895
953
siesta: Stress tensor (static) (eV/Ang**3):
896
0.415824 0.064702 0.033430
897
0.064701 0.280523 0.038716
898
0.033442 0.038717 0.283851
954
0.082010 0.135300 0.076979
955
0.135300 -0.180254 0.061378
956
0.076979 0.061379 -0.187763
900
siesta: Pressure (static): -523.48844607 kBar
958
siesta: Pressure (static): 152.74623887 kBar
902
960
siesta: Stress tensor (total) (eV/Ang**3):
903
0.412901 0.066774 0.033707
904
0.066773 0.275464 0.036274
905
0.033719 0.036275 0.278639
907
siesta: Pressure (total): -516.44252132 kBar
909
siesta: Temp_ion = 587.380 K
961
0.078992 0.137503 0.077240
962
0.137503 -0.185462 0.058920
963
0.077240 0.058920 -0.192807
965
siesta: Pressure (total): 159.83328526 kBar
967
siesta: Temp_ion = 637.413 K
911
969
====================================
912
970
Begin MD step = 4
913
971
====================================
915
973
outcoor: Atomic coordinates (fractional):
916
0.00604941 -0.00656717 0.00112372 1 1 Mg
917
0.49864494 0.50129619 0.49955010 1 2 Mg
918
0.25411542 0.24890211 0.24674089 2 3 C
919
-0.25477688 -0.24911396 -0.24475837 2 4 C
920
0.52927194 -0.02596074 0.24453331 3 5 O
921
0.24052978 0.53061870 -0.02071347 3 6 O
922
-0.03316488 0.25391338 0.53137839 3 7 O
923
-0.52929524 0.02971268 -0.25530905 3 8 O
924
-0.24456058 -0.53188587 0.02664513 3 9 O
925
0.03058305 -0.24826965 -0.52900191 3 10 O
974
0.00604204 -0.00655978 0.00112191 1 1 Mg
975
0.49864572 0.50129633 0.49955323 1 2 Mg
976
0.25404465 0.24891082 0.24680469 2 3 C
977
-0.25470987 -0.24913328 -0.24480603 2 4 C
978
0.52986474 -0.02656867 0.24454091 3 5 O
979
0.24056050 0.53120721 -0.02134328 3 6 O
980
-0.03372989 0.25390618 0.53196129 3 7 O
981
-0.52991013 0.03030455 -0.25530512 3 8 O
982
-0.24457923 -0.53246923 0.02725560 3 9 O
983
0.03116645 -0.24826225 -0.52958035 3 10 O
927
985
outcell: Unit cell vectors (Ang):
928
986
5.677830 0.000000 0.000000
984
1045
Setting up quadratic distribution...
985
1046
ExtMesh (bp) on 0 = 69 x 68 x 68 = 319056
986
1047
PhiOnMesh: Number of (b)points on node 0 = 576
987
PhiOnMesh: nlist on node 0 = 12138
989
siesta: Eharris(eV) = -2966.748455
992
siesta: Eharris(eV) = -2966.748455
994
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
995
Geom step, scf iteration, dmax: 4 1 1.796641
1048
PhiOnMesh: nlist on node 0 = 12134
1050
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1051
scf: 1 -2956.248170 -2955.644909 -2955.644909 0.021865 -2.737494 0.204489
1052
scf: 2 -2955.556689 -2955.622627 -2955.622627 0.024959 -2.688836 0.486035
1053
scf: 3 -2955.660997 -2955.652239 -2955.652239 0.017280 -2.713179 0.032396
1054
scf: 4 -2955.652365 -2955.652308 -2955.652308 0.000604 -2.708369 0.020915
1055
scf: 5 -2955.652362 -2955.652341 -2955.652341 0.000677 -2.702273 0.005029
1056
scf: 6 -2955.652349 -2955.652345 -2955.652345 0.000153 -2.701294 0.001669
1057
scf: 7 -2955.652347 -2955.652346 -2955.652346 0.000121 -2.700910 0.000784
1058
scf: 8 -2955.652346 -2955.652346 -2955.652346 0.000024 -2.700998 0.000413
1060
SCF Convergence by DM+H criterion
1061
max |DM_out - DM_in| : 0.0000236153
1062
max |H_out - H_in| (eV) : 0.0004132296
1063
SCF cycle converged after 8 iterations
997
1065
Using DM_out to compute the final energy and forces
998
1066
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1068
siesta: E_KS(eV) = -2955.6523
1000
1070
siesta: Atomic forces (eV/Ang):
1001
1 -0.083044 0.167707 -0.038459
1002
2 0.025445 -0.036981 0.010690
1003
3 -1.041302 0.871353 2.379735
1004
4 0.759513 -0.854631 -1.495910
1005
5 2.849380 -6.431897 0.358699
1006
6 0.083531 4.042104 -6.513621
1007
7 -1.920458 1.323744 3.904251
1008
8 -2.457320 5.989637 0.200979
1009
9 -0.074585 -3.319472 5.485519
1010
10 1.870210 -1.872074 -4.145848
1011
----------------------------------------
1012
Tot 0.011369 -0.120511 0.146036
1013
----------------------------------------
1015
Res 2.871841 sqrt( Sum f_i^2 / 3N )
1016
----------------------------------------
1017
Max 6.513621 constrained
1071
1 -0.128466 0.223758 -0.056492
1072
2 0.057743 -0.025577 0.035368
1073
3 -1.146581 0.999624 2.576827
1074
4 0.869491 -0.986883 -1.655689
1075
5 3.126318 -7.200608 0.397241
1076
6 0.113805 4.370488 -7.348164
1077
7 -2.106916 1.539017 4.491709
1078
8 -2.896955 6.689411 0.221625
1079
9 -0.071337 -3.680596 6.185203
1080
10 2.225699 -2.097708 -4.740666
1081
----------------------------------------
1082
Tot 0.042801 -0.169074 0.106964
1083
----------------------------------------
1085
Res 3.225935 sqrt( Sum f_i^2 / 3N )
1086
----------------------------------------
1087
Max 7.348164 constrained
1019
Stress-tensor-Voigt (kbar): 671.10 460.46 482.22 97.69 62.86 42.95
1020
(Free)E + p*V (eV/cell) -2976.6463
1021
Target enthalpy (eV/cell) -2945.3664
1089
Stress-tensor-Voigt (kbar): 131.47 -281.29 -269.04 210.25 100.30 109.96
1090
(Free)E + p*V (eV/cell) -2947.5333
1091
Target enthalpy (eV/cell) -2955.6523
1023
1093
siesta: Stress tensor (static) (eV/Ang**3):
1024
0.422430 0.057833 0.026635
1025
0.057832 0.294050 0.041444
1026
0.026653 0.041446 0.305312
1094
0.085932 0.127654 0.068412
1095
0.127654 -0.168154 0.064739
1096
0.068412 0.064739 -0.163411
1028
siesta: Pressure (static): -545.70282773 kBar
1098
siesta: Pressure (static): 131.18383293 kBar
1030
1100
siesta: Stress tensor (total) (eV/Ang**3):
1031
0.418862 0.060974 0.026789
1032
0.060973 0.287391 0.039230
1033
0.026807 0.039232 0.300977
1035
siesta: Pressure (total): -537.92550153 kBar
1037
siesta: Temp_ion = 761.248 K
1101
0.082054 0.131229 0.068628
1102
0.131229 -0.175568 0.062604
1103
0.068628 0.062603 -0.167922
1105
siesta: Pressure (total): 139.62363786 kBar
1107
siesta: Temp_ion = 891.758 K
1039
1109
====================================
1040
1110
Begin MD step = 5
1041
1111
====================================
1043
1113
outcoor: Atomic coordinates (fractional):
1044
0.00804421 -0.00873084 0.00149282 1 1 Mg
1045
0.49819891 0.50172223 0.49940158 1 2 Mg
1046
0.25473470 0.24847851 0.24647397 2 3 C
1047
-0.25580667 -0.24888072 -0.24352504 2 4 C
1048
0.53171179 -0.02737507 0.24280201 3 5 O
1049
0.23742281 0.53365782 -0.02050303 3 6 O
1050
-0.03636978 0.25513183 0.53404339 3 7 O
1051
-0.53167108 0.03222314 -0.25702743 3 8 O
1052
-0.24280210 -0.53507681 0.02815211 3 9 O
1053
0.03303131 -0.24770562 -0.53093969 3 10 O
1114
0.00802497 -0.00871152 0.00148776 1 1 Mg
1115
0.49820092 0.50172244 0.49940962 1 2 Mg
1116
0.25456420 0.24850195 0.24662547 2 3 C
1117
-0.25564453 -0.24892612 -0.24364118 2 4 C
1118
0.53272547 -0.02842758 0.24282200 3 5 O
1119
0.23750080 0.53466247 -0.02161131 3 6 O
1120
-0.03731223 0.25511308 0.53503186 3 7 O
1121
-0.53273800 0.03323391 -0.25701690 3 8 O
1122
-0.24284386 -0.53606911 0.02920572 3 9 O
1123
0.03402497 -0.24768807 -0.53192109 3 10 O
1055
1125
outcell: Unit cell vectors (Ang):
1056
1126
5.677830 0.000000 0.000000
1112
1185
Setting up quadratic distribution...
1113
1186
ExtMesh (bp) on 0 = 69 x 68 x 68 = 319056
1114
1187
PhiOnMesh: Number of (b)points on node 0 = 576
1115
PhiOnMesh: nlist on node 0 = 12135
1117
siesta: Eharris(eV) = -2967.075003
1120
siesta: Eharris(eV) = -2967.075003
1122
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1123
Geom step, scf iteration, dmax: 5 1 1.796352
1188
PhiOnMesh: nlist on node 0 = 12138
1190
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1191
scf: 1 -2956.960053 -2956.065645 -2956.065645 0.032293 -2.899066 0.251824
1192
scf: 2 -2955.990366 -2956.049543 -2956.049543 0.032115 -2.797357 0.412066
1193
scf: 3 -2956.085803 -2956.076259 -2956.076259 0.019003 -2.851215 0.026747
1194
scf: 4 -2956.076346 -2956.076307 -2956.076307 0.000443 -2.845397 0.016887
1195
scf: 5 -2956.076354 -2956.076332 -2956.076332 0.000605 -2.838345 0.004311
1196
scf: 6 -2956.076340 -2956.076336 -2956.076336 0.000189 -2.836754 0.001349
1197
scf: 7 -2956.076338 -2956.076337 -2956.076337 0.000097 -2.836423 0.000690
1199
SCF Convergence by DM+H criterion
1200
max |DM_out - DM_in| : 0.0000969388
1201
max |H_out - H_in| (eV) : 0.0006896492
1202
SCF cycle converged after 7 iterations
1125
1204
Using DM_out to compute the final energy and forces
1126
1205
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1207
siesta: E_KS(eV) = -2956.0763
1128
1209
siesta: Atomic forces (eV/Ang):
1129
1 -0.116318 0.236322 -0.047403
1130
2 0.030908 -0.034025 0.009067
1131
3 -1.108279 0.974056 2.504612
1132
4 0.789756 -0.928748 -1.594892
1133
5 2.551568 -5.737507 0.419950
1134
6 0.095529 3.623932 -5.981234
1135
7 -1.576260 0.881944 3.179193
1136
8 -2.093804 5.261752 0.262251
1137
9 -0.096769 -2.780050 4.759689
1138
10 1.471717 -1.577702 -3.468829
1139
----------------------------------------
1140
Tot -0.051952 -0.080026 0.042404
1141
----------------------------------------
1143
Res 2.540774 sqrt( Sum f_i^2 / 3N )
1144
----------------------------------------
1145
Max 5.981234 constrained
1210
1 -0.176808 0.315760 -0.069885
1211
2 0.073323 -0.012782 0.039184
1212
3 -1.231379 1.129528 2.727752
1213
4 0.929957 -1.084730 -1.804837
1214
5 2.720985 -6.301739 0.446203
1215
6 0.147474 3.743545 -6.647478
1216
7 -1.625293 0.950613 3.550383
1217
8 -2.437412 5.680562 0.324160
1218
9 -0.114536 -2.982935 5.349131
1219
10 1.760537 -1.714262 -3.891949
1220
----------------------------------------
1221
Tot 0.046848 -0.276440 0.022665
1222
----------------------------------------
1224
Res 2.795169 sqrt( Sum f_i^2 / 3N )
1225
----------------------------------------
1226
Max 6.647478 constrained
1147
Stress-tensor-Voigt (kbar): 684.73 499.07 530.74 82.09 61.41 31.30
1148
(Free)E + p*V (eV/cell) -2978.7154
1149
Target enthalpy (eV/cell) -2945.4822
1228
Stress-tensor-Voigt (kbar): 138.94 -239.74 -218.92 190.81 97.49 96.15
1229
(Free)E + p*V (eV/cell) -2949.8792
1230
Target enthalpy (eV/cell) -2956.0763
1151
1232
siesta: Stress tensor (static) (eV/Ang**3):
1152
0.431812 0.046565 0.019293
1153
0.046564 0.321141 0.039818
1154
0.019317 0.039822 0.336043
1233
0.091762 0.113567 0.059588
1234
0.113567 -0.138283 0.062062
1235
0.059589 0.062061 -0.130921
1156
siesta: Pressure (static): -581.59442988 kBar
1237
siesta: Pressure (static): 94.76564547 kBar
1158
1239
siesta: Stress tensor (total) (eV/Ang**3):
1159
0.427373 0.051237 0.019514
1160
0.051236 0.311491 0.038326
1161
0.019537 0.038329 0.331260
1163
siesta: Pressure (total): -571.51496931 kBar
1165
siesta: Temp_ion = 1024.222 K
1240
0.086717 0.119094 0.060013
1241
0.119094 -0.149630 0.060850
1242
0.060013 0.060849 -0.136638
1244
siesta: Pressure (total): 106.57315681 kBar
1246
siesta: Temp_ion = 1248.963 K
1167
1248
siesta: Program's energy decomposition (eV):
1168
siesta: Ebs = -714.755280
1249
siesta: Ebs = -604.881834
1169
1250
siesta: Eions = 5228.674091
1170
siesta: Ena = 1093.495874
1171
siesta: Ekin = 2394.509675
1172
siesta: Enl = -403.173745
1251
siesta: Ena = 1093.768139
1252
siesta: Ekin = 2293.584861
1253
siesta: Enl = -369.923692
1173
1254
siesta: Eso = 0.000000
1174
1255
siesta: Eldau = 0.000000
1175
siesta: DEna = -103.588927
1176
siesta: DUscf = 24.883789
1256
siesta: DEna = -47.914791
1257
siesta: DUscf = 7.739401
1177
1258
siesta: DUext = 0.000000
1178
siesta: Exc = -722.934795
1259
siesta: Enegf = 0.000000
1260
siesta: Exc = -704.656164
1179
1261
siesta: eta*DQ = 0.000000
1180
1262
siesta: Emadel = 0.000000
1181
1263
siesta: Emeta = 0.000000
1182
1264
siesta: Emolmec = 0.000000
1183
siesta: Ekinion = 1.191473
1184
siesta: Eharris = -2965.883530
1185
siesta: Etot = -2944.290748
1186
siesta: FreeEng = -2944.290748
1265
siesta: Ekinion = 1.452912
1266
siesta: Eharris = -2954.623426
1267
siesta: Etot = -2954.623425
1268
siesta: FreeEng = -2954.623425
1188
1270
siesta: Final energy (eV):
1189
siesta: Band Struct. = -714.755280
1190
siesta: Kinetic = 2394.509675
1191
siesta: Hartree = 1091.794738
1271
siesta: Band Struct. = -604.881834
1272
siesta: Kinetic = 2293.584861
1273
siesta: Hartree = 1016.775134
1192
1274
siesta: Eldau = 0.000000
1193
1275
siesta: Eso = 0.000000
1194
1276
siesta: Ext. field = 0.000000
1195
siesta: Exch.-corr. = -722.934795
1196
siesta: Ion-electron = -4161.365965
1197
siesta: Ion-ion = -1547.485873
1198
siesta: Ekinion = 1.191473
1199
siesta: Total = -2944.290748
1200
siesta: Fermi = -3.011612
1277
siesta: Enegf = 0.000000
1278
siesta: Exch.-corr. = -704.656164
1279
siesta: Ion-electron = -4008.590329
1280
siesta: Ion-ion = -1553.189839
1281
siesta: Ekinion = 1.452912
1282
siesta: Total = -2954.623425
1283
siesta: Fermi = -2.836423
1202
1285
siesta: Atomic forces (eV/Ang):
1203
siesta: 1 -0.116318 0.236322 -0.047403
1204
siesta: 2 0.030908 -0.034025 0.009067
1205
siesta: 3 -1.108279 0.974056 2.504612
1206
siesta: 4 0.789756 -0.928748 -1.594892
1207
siesta: 5 2.551568 -5.737507 0.419950
1208
siesta: 6 0.095529 3.623932 -5.981234
1209
siesta: 7 -1.576260 0.881944 3.179193
1210
siesta: 8 -2.093804 5.261752 0.262251
1211
siesta: 9 -0.096769 -2.780050 4.759689
1212
siesta: 10 1.471717 -1.577702 -3.468829
1286
siesta: 1 -0.176808 0.315760 -0.069885
1287
siesta: 2 0.073323 -0.012782 0.039184
1288
siesta: 3 -1.231379 1.129528 2.727752
1289
siesta: 4 0.929957 -1.084730 -1.804837
1290
siesta: 5 2.720985 -6.301739 0.446203
1291
siesta: 6 0.147474 3.743545 -6.647478
1292
siesta: 7 -1.625293 0.950613 3.550383
1293
siesta: 8 -2.437412 5.680562 0.324160
1294
siesta: 9 -0.114536 -2.982935 5.349131
1295
siesta: 10 1.760537 -1.714262 -3.891949
1213
1296
siesta: ----------------------------------------
1214
siesta: Tot -0.051952 -0.080026 0.042404
1297
siesta: Tot 0.046848 -0.276440 0.022665
1216
1299
siesta: Stress tensor (static) (eV/Ang**3):
1217
siesta: 0.431812 0.046565 0.019293
1218
siesta: 0.046564 0.321141 0.039818
1219
siesta: 0.019317 0.039822 0.336043
1300
siesta: 0.091762 0.113567 0.059588
1301
siesta: 0.113567 -0.138283 0.062062
1302
siesta: 0.059589 0.062061 -0.130921
1221
1304
siesta: Cell volume = 93.166340 Ang**3
1223
1306
siesta: Pressure (static):
1224
1307
siesta: Solid Molecule Units
1225
siesta: -0.00395352 -0.00556118 Ry/Bohr**3
1226
siesta: -0.36299877 -0.51060880 eV/Ang**3
1227
siesta: -581.59442988 -818.09433871 kBar
1228
(Free)E+ p_basis*V_orbitals = -2944.287923
1229
(Free)Eharris+ p_basis*V_orbitals = -2965.880706
1230
>> End of run: 2-JUL-2017 11:41:30
1308
siesta: 0.00064419 -0.00113428 Ry/Bohr**3
1309
siesta: 0.05914742 -0.10414548 eV/Ang**3
1310
siesta: 94.76564547 -166.86125043 kBar
1311
(Free)E+ p_basis*V_orbitals = -2954.882040
1312
(Free)Eharris+ p_basis*V_orbitals = -2954.882041
1313
>> End of run: 5-NOV-2018 10:52:36