459
487
siesta: E_KS - E_eggbox = -468.7549
462
489
zmatrix: Atomic forces (eV/Ang ; eV/deg )
490
zmatrix: (No information if symbols are used)
463
491
molecule 1 ( 3 atoms)
464
492
1 0.000000 0.000000 0.000000
465
493
2 0.000000 0.000000 0.000000
466
494
3 0.000000 0.000000 0.000000
468
HO1 0.570671564768878592
469
HO2 0.573251747403654699
470
HOH 0.213642766520447461E-02
497
Variable forces (eV/Ang ; eV/deg )
498
HO1 0.5706754374249948
499
HO2 0.5732483033456952
500
HOH 0.0021364122812222164
472
502
siesta: Atomic forces (eV/Ang):
473
503
----------------------------------------
474
Tot -0.002073 0.093439 -0.000001
475
----------------------------------------
477
Res 0.308176 sqrt( Sum f_i^2 / 3N )
478
----------------------------------------
479
Max 0.529345 constrained
504
Tot -0.002074 0.093445 -0.000001
505
----------------------------------------
507
Res 0.308175 sqrt( Sum f_i^2 / 3N )
508
----------------------------------------
509
Max 0.529342 constrained
481
Stress-tensor-Voigt (kbar): -4.36 -1.27 -0.49 0.01 -0.00 0.00
511
Stress-tensor-Voigt (kbar): -4.36 -1.27 -0.49 0.01 -0.00 -0.00
482
512
Target enthalpy (eV/cell) -468.7549
484
514
* Maximum dynamic memory allocated = 8 MB
500
539
siesta: 2 -468.7589 -468.7588 -468.7588 0.0022 -3.3098
501
540
siesta: 3 -468.7588 -468.7532 -468.7532 0.0006 -3.2947
502
541
siesta: 4 -468.7588 -468.7581 -468.7581 0.0001 -3.2930
503
siesta: 5 -468.7588 -468.7586 -468.7586 0.0000 -3.2936
542
siesta: 5 -468.7588 -468.7587 -468.7587 0.0000 -3.2936
505
544
siesta: E_KS(eV) = -468.7588
508
546
zmatrix: Atomic forces (eV/Ang ; eV/deg )
547
zmatrix: (No information if symbols are used)
509
548
molecule 1 ( 3 atoms)
510
549
1 0.000000 0.000000 0.000000
511
550
2 0.000000 0.000000 0.000000
512
551
3 0.000000 0.000000 0.000000
514
HO1 0.362801313458884667
515
HO2 0.363333475925142979
516
HOH 0.163817763892150879E-02
554
Variable forces (eV/Ang ; eV/deg )
555
HO1 0.3627982482052326
556
HO2 0.36333455842559687
557
HOH 0.0016381805476127298
518
559
siesta: Atomic forces (eV/Ang):
519
560
----------------------------------------
520
Tot -0.001216 0.094464 0.000001
561
Tot -0.001209 0.094462 -0.000000
521
562
----------------------------------------
523
564
Res 0.189094 sqrt( Sum f_i^2 / 3N )
524
565
----------------------------------------
525
Max 0.346466 constrained
566
Max 0.346463 constrained
527
568
Stress-tensor-Voigt (kbar): -2.85 -0.57 -0.49 0.00 0.00 -0.00
528
569
Target enthalpy (eV/cell) -468.7588
597
658
siesta: E_KS(eV) = -468.7617
600
660
zmatrix: Atomic forces (eV/Ang ; eV/deg )
661
zmatrix: (No information if symbols are used)
601
662
molecule 1 ( 3 atoms)
602
663
1 0.000000 0.000000 0.000000
603
664
2 0.000000 0.000000 0.000000
604
665
3 0.000000 0.000000 0.000000
606
HO1 -0.388133621802283363E-01
607
HO2 -0.416718973608393370E-01
608
HOH 0.663046293828185775E-03
668
Variable forces (eV/Ang ; eV/deg )
669
HO1 -0.038823125018815005
670
HO2 -0.041672679647902916
671
HOH 0.0006630318074250774
610
673
siesta: Atomic forces (eV/Ang):
611
674
----------------------------------------
612
Tot 0.000018 0.096027 -0.000004
613
----------------------------------------
615
Res 0.074011 sqrt( Sum f_i^2 / 3N )
616
----------------------------------------
617
Max 0.207305 constrained
675
Tot 0.000017 0.096031 0.000000
676
----------------------------------------
678
Res 0.074015 sqrt( Sum f_i^2 / 3N )
679
----------------------------------------
680
Max 0.207316 constrained
619
682
Stress-tensor-Voigt (kbar): 0.12 0.76 -0.49 -0.01 0.00 -0.00
620
683
Target enthalpy (eV/cell) -468.7617
641
713
siesta: E_KS(eV) = -468.7618
644
715
zmatrix: Atomic forces (eV/Ang ; eV/deg )
716
zmatrix: (No information if symbols are used)
645
717
molecule 1 ( 3 atoms)
646
718
1 0.000000 0.000000 0.000000
647
719
2 0.000000 0.000000 0.000000
648
720
3 0.000000 0.000000 0.000000
650
HO1 -0.150983420970349398E-01
651
HO2 -0.175316191642883347E-01
652
HOH 0.718936499231065981E-03
723
Variable forces (eV/Ang ; eV/deg )
724
HO1 -0.015101651997951125
725
HO2 -0.017525637390527878
726
HOH 0.0007189217554999814
654
728
siesta: Atomic forces (eV/Ang):
655
729
----------------------------------------
656
Tot -0.000045 0.096013 0.000000
657
----------------------------------------
659
Res 0.064742 sqrt( Sum f_i^2 / 3N )
660
----------------------------------------
661
Max 0.183221 constrained
730
Tot -0.000037 0.096008 -0.000000
731
----------------------------------------
733
Res 0.064740 sqrt( Sum f_i^2 / 3N )
734
----------------------------------------
735
Max 0.183214 constrained
663
Stress-tensor-Voigt (kbar): -0.06 0.68 -0.49 -0.01 -0.00 -0.00
737
Stress-tensor-Voigt (kbar): -0.06 0.68 -0.49 -0.01 0.00 0.00
664
738
Target enthalpy (eV/cell) -468.7618
666
740
* Maximum dynamic memory allocated = 8 MB
668
742
outcoor: Relaxed atomic coordinates (Ang):
669
743
0.00000000 0.00000000 0.00000000 1 O 1
670
0.76566085 0.59270800 -0.00000000 2 H 2
671
-0.76551920 0.59297414 -0.00000000 2 H 3
744
0.76566090 0.59270804 -0.00000000 2 H 2
745
-0.76551909 0.59297414 -0.00000000 2 H 3
673
747
zmatrix: Z-matrix coordinates: (Ang ; deg )
748
zmatrix: (Fractional coordinates have been converted to cartesian)
674
749
molecule 1 ( 3 atoms)
675
750
0.00000000 0.00000000 0.00000000
676
0.96826613 90.00000000 37.74391900
677
0.96831709 104.49457924 90.00000000
751
0.96826620 90.00000000 37.74391900
752
0.96831700 104.49457499 90.00000000
755
Z-matrix Symbol Section -------
757
HO1 0.9682661956737212
758
HO2 0.9683170023627795
759
HOH 104.49457498946678
761
------------ End of Z-matrix Information
681
764
siesta: Eigenvalues (eV):
683
766
1 1 -24.58 -12.81 -8.69 -6.69 1.14 3.35 9.40 10.28 11.38 13.08
684
767
13.26 20.61 22.72 25.90 26.44 31.10 39.96 41.55 44.69 48.95
685
768
49.78 63.96 89.56
686
siesta: Fermi energy = -3.267083 eV
769
siesta: Fermi energy = -3.267084 eV
688
771
siesta: Program's energy decomposition (eV):
689
772
siesta: Eions = 815.854478
690
773
siesta: Ena = 174.409611
691
siesta: Ekin = 354.034753
692
siesta: Enl = -63.143468
693
siesta: DEna = -3.404977
774
siesta: Ekin = 354.034761
775
siesta: Enl = -63.143470
776
siesta: DEna = -3.404979
694
777
siesta: DUscf = 0.813316
695
778
siesta: DUext = 0.000000
696
779
siesta: Exc = -115.616568
697
780
siesta: eta*DQ = 0.000000
698
781
siesta: Emadel = 0.000000
699
782
siesta: Ekinion = 0.000000
700
siesta: Eharris = -468.761737
701
siesta: Etot = -468.761812
702
siesta: FreeEng = -468.761812
783
siesta: Eharris = -468.761732
784
siesta: Etot = -468.761808
785
siesta: FreeEng = -468.761808
704
787
siesta: Final energy (eV):
705
siesta: Kinetic = 354.034753
706
siesta: Hartree = 395.960263
788
siesta: Kinetic = 354.034761
789
siesta: Hartree = 395.960261
707
790
siesta: Ext. field = 0.000000
708
791
siesta: Exch.-corr. = -115.616568
709
siesta: Ion-electron = -1101.508376
710
siesta: Ion-ion = -1.631884
792
siesta: Ion-electron = -1101.508374
793
siesta: Ion-ion = -1.631887
711
794
siesta: Ekinion = 0.000000
712
siesta: Total = -468.761812
795
siesta: Total = -468.761808
714
797
siesta: Atomic forces (eV/Ang):
715
siesta: 1 -0.001925 0.183221 0.000000
716
siesta: 2 0.014071 -0.042842 -0.000000
717
siesta: 3 -0.012190 -0.044367 0.000000
798
siesta: 1 -0.001910 0.183214 -0.000000
799
siesta: 2 0.014068 -0.042843 0.000000
800
siesta: 3 -0.012195 -0.044362 0.000000
718
801
siesta: ----------------------------------------
719
siesta: Tot -0.000045 0.096013 0.000000
802
siesta: Tot -0.000037 0.096008 -0.000000
721
804
siesta: Stress tensor (static) (eV/Ang**3):
722
805
siesta: -0.000038 -0.000004 0.000000
723
siesta: -0.000004 0.000423 -0.000000
724
siesta: -0.000000 -0.000000 -0.000305
806
siesta: -0.000004 0.000423 0.000000
807
siesta: 0.000000 0.000000 -0.000305
726
809
siesta: Cell volume = 287.677305 Ang**3
728
811
siesta: Pressure (static):
729
812
siesta: Solid Molecule Units
730
813
siesta: -0.00000029 0.00000059 Ry/Bohr**3
731
siesta: -0.00002675 0.00005383 eV/Ang**3
732
siesta: -0.04285626 0.08624685 kBar
814
siesta: -0.00002676 0.00005382 eV/Ang**3
815
siesta: -0.04286983 0.08622516 kBar
734
siesta: Electric dipole (a.u.) = 0.000078 0.592076 -0.000000
735
siesta: Electric dipole (Debye) = 0.000198 1.504908 -0.000000
817
siesta: Electric dipole (a.u.) = 0.000078 0.592076 0.000000
818
siesta: Electric dipole (Debye) = 0.000198 1.504908 0.000000
737
820
* Maximum dynamic memory allocated : Node 0 = 8 MB
741
824
timer: CPU execution times:
742
825
timer: Routine Calls Time/call Tot.time %
743
timer: siesta 1 20.760 20.760 100.00
744
timer: Setup 1 0.410 0.410 1.97
745
timer: bands 1 0.000 0.000 0.00
746
timer: writewave 1 0.000 0.000 0.00
747
timer: KSV_init 1 0.000 0.000 0.00
748
timer: IterMD 5 4.070 20.350 98.03
749
timer: hsparse 6 0.002 0.010 0.05
750
timer: overfsm 10 0.068 0.680 3.28
751
timer: IterSCF 32 0.614 19.650 94.65
752
timer: kinefsm 10 0.064 0.640 3.08
753
timer: nlefsm 10 0.192 1.920 9.25
754
timer: DHSCF 32 0.531 16.980 81.79
755
timer: DHSCF1 1 0.080 0.080 0.39
756
timer: DHSCF2 5 0.222 1.110 5.35
757
timer: REORD 266 0.000 0.130 0.63
758
timer: POISON 37 0.024 0.900 4.34
759
timer: DHSCF3 32 0.452 14.450 69.61
760
timer: rhoofd 32 0.034 1.080 5.20
761
timer: cellXC 32 0.360 11.520 55.49
762
timer: vmat 32 0.018 0.560 2.70
763
timer: diagon 27 0.001 0.020 0.10
764
timer: rdiag 27 0.000 0.010 0.05
765
timer: rdiag1 27 0.000 0.000 0.00
766
timer: rdiag2 27 0.000 0.000 0.00
767
timer: rdiag3 27 0.000 0.010 0.05
826
timer: siesta 1 36.684 36.684 100.00
827
timer: Setup 1 0.597 0.597 1.63
828
timer: bands 1 0.001 0.001 0.00
829
timer: writewave 1 0.003 0.003 0.01
830
timer: KSV_init 1 0.001 0.001 0.00
831
timer: IterMD 5 7.214 36.070 98.32
832
timer: hsparse 6 0.002 0.012 0.03
833
timer: overfsm 10 0.076 0.761 2.07
834
timer: IterSCF 32 1.103 35.292 96.20
835
timer: kinefsm 10 0.071 0.711 1.94
836
timer: nlefsm 10 0.199 1.995 5.44
837
timer: DHSCF 32 1.010 32.307 88.07
838
timer: DHSCF1 1 0.081 0.081 0.22
839
timer: DHSCF2 5 0.352 1.758 4.79
840
timer: REORD 266 0.001 0.289 0.79
841
timer: POISON 37 0.037 1.359 3.70
842
timer: DHSCF3 32 0.851 27.225 74.21
843
timer: rhoofd 32 0.047 1.492 4.07
844
timer: cellXC 32 0.711 22.740 61.99
845
timer: vmat 32 0.027 0.879 2.40
846
timer: diagon 27 0.007 0.192 0.52
847
timer: rdiag 27 0.007 0.186 0.51
848
timer: rdiag1 27 0.001 0.032 0.09
849
timer: rdiag2 27 0.002 0.058 0.16
850
timer: rdiag3 27 0.003 0.088 0.24
768
851
timer: rdiag4 27 0.000 0.000 0.00
769
timer: DHSCF4 5 0.258 1.290 6.21
770
timer: dfscf 5 0.222 1.110 5.35
771
timer: optical 1 0.000 0.000 0.00
852
timer: DHSCF4 5 0.642 3.208 8.74
853
timer: dfscf 5 0.430 2.152 5.87
854
timer: optical 1 0.001 0.001 0.00
774
857
elaps: ELAPSED times:
775
858
elaps: Routine Calls Time/call Tot.time %
776
elaps: siesta 1 20.950 20.950 100.00
777
elaps: Setup 1 0.430 0.430 2.05
778
elaps: bands 1 0.000 0.000 0.00
779
elaps: writewave 1 0.000 0.000 0.00
780
elaps: KSV_init 1 0.000 0.000 0.00
781
elaps: IterMD 5 4.100 20.500 97.85
782
elaps: hsparse 6 0.002 0.010 0.05
783
elaps: overfsm 10 0.069 0.690 3.29
784
elaps: IterSCF 32 0.619 19.800 94.51
785
elaps: kinefsm 10 0.074 0.740 3.53
786
elaps: nlefsm 10 0.196 1.960 9.36
787
elaps: DHSCF 32 0.530 16.970 81.00
788
elaps: DHSCF1 1 0.080 0.080 0.38
789
elaps: DHSCF2 5 0.226 1.130 5.39
790
elaps: REORD 266 0.001 0.210 1.00
791
elaps: POISON 37 0.024 0.900 4.30
792
elaps: DHSCF3 32 0.452 14.460 69.02
793
elaps: rhoofd 32 0.034 1.100 5.25
794
elaps: cellXC 32 0.360 11.510 54.94
795
elaps: vmat 32 0.018 0.580 2.77
796
elaps: diagon 27 0.000 0.010 0.05
797
elaps: rdiag 27 0.000 0.010 0.05
798
elaps: rdiag1 27 0.000 0.000 0.00
799
elaps: rdiag2 27 0.000 0.000 0.00
800
elaps: rdiag3 27 0.000 0.010 0.05
801
elaps: rdiag4 27 0.000 0.000 0.00
802
elaps: DHSCF4 5 0.254 1.270 6.06
803
elaps: dfscf 5 0.220 1.100 5.25
804
elaps: optical 1 0.000 0.000 0.00
859
elaps: siesta 1 36.675 36.675 100.00
860
elaps: Setup 1 0.596 0.596 1.63
861
elaps: bands 1 0.001 0.001 0.00
862
elaps: writewave 1 0.003 0.003 0.01
863
elaps: KSV_init 1 0.001 0.001 0.00
864
elaps: IterMD 5 7.212 36.061 98.33
865
elaps: hsparse 6 0.002 0.012 0.03
866
elaps: overfsm 10 0.076 0.758 2.07
867
elaps: IterSCF 32 1.103 35.281 96.20
868
elaps: kinefsm 10 0.071 0.713 1.94
869
elaps: nlefsm 10 0.199 1.994 5.44
870
elaps: DHSCF 32 1.010 32.305 88.09
871
elaps: DHSCF1 1 0.081 0.081 0.22
872
elaps: DHSCF2 5 0.351 1.757 4.79
873
elaps: REORD 266 0.001 0.293 0.80
874
elaps: POISON 37 0.037 1.360 3.71
875
elaps: DHSCF3 32 0.851 27.226 74.23
876
elaps: rhoofd 32 0.047 1.491 4.07
877
elaps: cellXC 32 0.711 22.737 62.00
878
elaps: vmat 32 0.027 0.880 2.40
879
elaps: diagon 27 0.007 0.191 0.52
880
elaps: rdiag 27 0.007 0.185 0.51
881
elaps: rdiag1 27 0.001 0.035 0.10
882
elaps: rdiag2 27 0.002 0.053 0.15
883
elaps: rdiag3 27 0.003 0.090 0.25
884
elaps: rdiag4 27 0.000 0.001 0.00
885
elaps: DHSCF4 5 0.641 3.207 8.74
886
elaps: dfscf 5 0.430 2.151 5.87
887
elaps: optical 1 0.001 0.001 0.00
806
>> End of run: 7-DEC-2005 12:11:13
889
>> End of run: 17-JAN-2006 12:45:15