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- Committer: Nick Papior
- Date: 2018-06-13 19:25:31 UTC
- Revision ID: nickpapior@gmail.com-20180613192531-ywkvx48gw10hvtak
Reran all tests for 4.0
Since this 4.0 update implements new tabulated values
a lot of the tests changed values. I have gone through
all OUT.diffs and asserted that the values are agreeing
while they are not equal.
Secondly, many of the tests with HarrisFunctional have been
changed to use regular diagon to make them more predictable
and stable tests.
This commit only deals with Siesta tests.
Since this 4.0 update implements new tabulated values
a lot of the tests changed values. I have gone through
all OUT.diffs and asserted that the values are agreeing
while they are not equal.
Secondly, many of the tests with HarrisFunctional have been
changed to use regular diagon to make them more predictable
and stable tests.
This commit only deals with Siesta tests.
- files added:
- Tests/Reference/32_h2o.out
- files modified:
- Tests/Reference/OMM_h2o.out
added
removed
Tests/Reference/constant_volume.out
1
Siesta Version: siesta-4.0--527
2
Architecture : x86_64-linux-n-62-18-14
3
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
4
PP flags : -I/zdata/groups/common/nicpa/2016-oct/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2016-oct/generic/gmp/6.1.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpfr/3.1.4/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpc/1.0.3/include -I/zdata/groups/common/nicpa/2016-oct/generic/isl/0.16.1/include -I/zdata/groups/common/nicpa/2016-oct/generic/gcc/6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/zlib/1.2.8/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/libxml2/2.9.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hwloc/1.11.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openmpi/2.0.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hdf5/1.8.17/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/pnetcdf/1.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/netcdf/4.4.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/parmetis/4.0.3/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/scalapack/204/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openblas/0.2.19/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/mumps/5.0.2/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/fftw/3.3.5/gnu-6.2.0/include -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__FLOOK
1
Siesta Version : siesta-4.0--578
2
Architecture : x86_64-linux-n-62-25-35
3
Compiler version: GNU Fortran (GCC) 7.3.0
4
Compiler flags : mpif90 -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizationns -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
5
PP flags : -I/zdata/groups/common/nicpa/2018-feb/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/zlib/1.2.11/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hdf5-serial/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/netcdf-serial/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/elpa/2017.05.003/gnu-7.3.0/include -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DSIESTA__MRRR
5
6
PARALLEL version
6
7
NetCDF support
7
8
8
9
* Running on 8 nodes in parallel
9
>> Start of run: 2-JUL-2017 11:48:30
10
>> Start of run: 10-JUN-2018 20:58:11
10
11
11
12
***********************
12
13
* WELCOME TO SIESTA *
462
463
redata: Number of Atomic Species = 3
463
464
redata: Charge density info will appear in .RHO file
464
465
redata: Write Mulliken Pop. = NO
465
redata: Mesh Cutoff = 100.0000 Ry
466
redata: Matel table size (NRTAB) = 1024
467
redata: Mesh Cutoff = 100.0000 Ry
466
468
redata: Net charge of the system = 0.0000 |e|
467
469
redata: Min. number of SCF Iter = 0
468
470
redata: Max. number of SCF Iter = 20
587
589
stepf: Fermi-Dirac step function
588
590
589
591
siesta: Program's energy decomposition (eV):
590
siesta: Ebs = -692.855380
592
siesta: Ebs = -692.852315
591
593
siesta: Eions = 5228.674091
592
siesta: Ena = 1094.137208
593
siesta: Ekin = 2100.835149
594
siesta: Enl = -258.862835
595
siesta: DEna = -0.000017
594
siesta: Ena = 1094.143791
595
siesta: Ekin = 2100.835150
596
siesta: Enl = -258.862397
597
siesta: DEna = -0.000021
596
598
siesta: DUscf = 0.000000
597
599
siesta: DUext = 0.000000
598
siesta: Exc = -682.142451
600
siesta: Exc = -682.142452
599
601
siesta: eta*DQ = 0.000000
600
602
siesta: Emadel = 0.000000
601
603
siesta: Emeta = 0.000000
602
604
siesta: Emolmec = 0.000000
603
605
siesta: Ekinion = 0.000000
604
siesta: Eharris = -2966.454850
605
siesta: Etot = -2974.707038
606
siesta: FreeEng = -2974.707038
606
siesta: Eharris = -2966.445208
607
siesta: Etot = -2974.700021
608
siesta: FreeEng = -2974.700021
607
609
608
610
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
609
scf: 1 -2966.4549 -2974.7070 -2974.7070 1.74856 -2.8753
611
scf: 1 -2966.4452 -2974.7000 -2974.7000 1.74855 -2.8761
610
612
Broyden: No of relevant DM elements: 9718
611
613
maxit for broyden: 4
612
614
cycle on maxit: T
613
615
variable weight: T
614
616
initial alpha: 0.10000000000000001
615
timer: Routine,Calls,Time,% = IterSCF 1 0.596 43.22
616
scf: 2 -2967.9627 -2949.8931 -2949.8931 0.82438 -2.0897
617
scf: 3 -2963.9012 -2951.4716 -2951.4716 0.63679 -1.9635
618
scf: 4 -2957.8626 -2954.2194 -2954.2194 0.05360 -2.7334
619
scf: 5 -2957.8282 -2954.7986 -2954.7986 0.03970 -2.7470
620
scf: 6 -2957.8195 -2956.0871 -2956.0871 0.02380 -2.8238
621
scf: 7 -2957.8156 -2957.7334 -2957.7334 0.00538 -2.8862
622
scf: 8 -2957.8151 -2957.5811 -2957.5811 0.00355 -2.8781
623
scf: 9 -2957.8151 -2957.8029 -2957.8029 0.00018 -2.8743
617
timer: Routine,Calls,Time,% = IterSCF 1 0.374 35.93
618
scf: 2 -2967.9538 -2949.8828 -2949.8828 0.82444 -2.0905
619
scf: 3 -2963.8920 -2951.4614 -2951.4614 0.63684 -1.9644
620
scf: 4 -2957.8527 -2954.2094 -2954.2094 0.05358 -2.7342
621
scf: 5 -2957.8184 -2954.7886 -2954.7886 0.03970 -2.7479
622
scf: 6 -2957.8096 -2956.0779 -2956.0779 0.02380 -2.8247
623
scf: 7 -2957.8058 -2957.7231 -2957.7231 0.00537 -2.8871
624
scf: 8 -2957.8053 -2957.5714 -2957.5714 0.00355 -2.8790
625
scf: 9 -2957.8053 -2957.7930 -2957.7930 0.00018 -2.8751
624
626
625
627
SCF Convergence by dMax criterion
626
max |DM_out - DM_in|: 0.00018346
628
max |DM_out - DM_in|: 0.00018323
627
629
SCF cycle converged after 9 iterations
628
630
629
631
Using DM_out to compute the final energy and forces
630
632
631
siesta: E_KS(eV) = -2957.8151
633
siesta: E_KS(eV) = -2957.8053
632
634
633
siesta: E_KS - E_eggbox = -2957.8151
635
siesta: E_KS - E_eggbox = -2957.8053
634
636
635
637
siesta: Atomic forces (eV/Ang):
636
638
1 -0.000000 0.000000 0.000000
637
639
2 0.000000 -0.000000 -0.000000
638
3 -1.139491 1.019593 2.209816
639
4 1.139491 -1.019593 -2.209816
640
5 2.892945 -7.216500 0.546884
641
6 0.087995 4.549223 -6.327870
642
7 -1.876833 1.679335 3.639808
643
8 -2.892945 7.216500 -0.546884
644
9 -0.087995 -4.549223 6.327870
645
10 1.876833 -1.679335 -3.639808
646
----------------------------------------
647
Tot 0.000000 0.000000 0.000000
648
----------------------------------------
649
Max 7.216500
650
Res 3.144343 sqrt( Sum f_i^2 / 3N )
651
----------------------------------------
652
Max 7.216500 constrained
640
3 -1.157422 1.035637 2.244589
641
4 1.157422 -1.035637 -2.244589
642
5 2.914649 -7.258868 0.542151
643
6 0.091029 4.569457 -6.371113
644
7 -1.882090 1.684039 3.650002
645
8 -2.914649 7.258868 -0.542151
646
9 -0.091029 -4.569457 6.371113
647
10 1.882090 -1.684039 -3.650002
648
----------------------------------------
649
Tot -0.000000 -0.000000 0.000000
650
----------------------------------------
651
Max 7.258868
652
Res 3.163444 sqrt( Sum f_i^2 / 3N )
653
----------------------------------------
654
Max 7.258868 constrained
653
655
654
Stress-tensor-Voigt (kbar): 119.00 -203.24 -122.62 139.72 126.42 40.92
655
(Free)E + p*V (eV/cell) -2953.7211
656
Target enthalpy (eV/cell) -2957.8151
656
Stress-tensor-Voigt (kbar): 118.42 -205.68 -124.69 140.56 127.10 41.23
657
(Free)E + p*V (eV/cell) -2953.6104
658
Target enthalpy (eV/cell) -2957.8053
657
659
658
660
siesta: Stress tensor (static) (eV/Ang**3):
659
0.074271 0.087208 0.025542
660
0.087208 -0.126848 0.078904
661
0.025542 0.078904 -0.076530
661
0.073911 0.087729 0.025732
662
0.087729 -0.128376 0.079327
663
0.025732 0.079326 -0.077822
662
664
663
siesta: Pressure (static): 68.95171202 kBar
665
siesta: Pressure (static): 70.65026417 kBar
664
666
665
667
siesta: Stress tensor (total) (eV/Ang**3):
666
0.074271 0.087208 0.025542
667
0.087208 -0.126848 0.078904
668
0.025542 0.078904 -0.076530
668
0.073911 0.087729 0.025732
669
0.087729 -0.128376 0.079327
670
0.025732 0.079326 -0.077822
669
671
670
siesta: Pressure (total): 68.95171202 kBar
672
siesta: Pressure (total): 70.65026417 kBar
671
673
672
674
cgvc: No target stress found, assuming hydrostatic MD.TargetPressure.
673
675
***Target stress set to zero for constant-volume calculation
685
687
outcoor: Atomic coordinates (fractional):
686
688
-0.00000000 0.00000000 0.00000000 1 1 Mg
687
689
0.50000000 0.50000000 0.50000000 1 2 Mg
688
0.24800668 0.25000002 0.25199329 2 3 C
689
-0.24800668 -0.25000002 -0.25199329 2 4 C
690
0.53246065 -0.03343324 0.24984606 3 5 O
691
0.25015393 0.53343318 -0.03246061 3 6 O
692
-0.03068316 0.25000002 0.53068318 3 7 O
693
-0.53246065 0.03343324 -0.24984606 3 8 O
694
-0.25015393 -0.53343318 0.03246061 3 9 O
695
0.03068316 -0.25000002 -0.53068318 3 10 O
690
0.24798749 0.25000002 0.25201248 2 3 C
691
-0.24798749 -0.25000002 -0.25201248 2 4 C
692
0.53246796 -0.03342670 0.24984171 3 5 O
693
0.25015828 0.53342665 -0.03246793 3 6 O
694
-0.03067256 0.25000002 0.53067258 3 7 O
695
-0.53246796 0.03342670 -0.24984171 3 8 O
696
-0.25015828 -0.53342665 0.03246793 3 9 O
697
0.03067256 -0.25000002 -0.53067258 3 10 O
696
698
Kpoints in: 60 . Kpoints trimmed: 60
697
699
698
700
siesta: k-grid: Number of k-points = 60
708
710
superc: Number of atoms, orbitals, and projectors: 1000 3400 8000
709
711
710
712
outcell: Unit cell vectors (Ang):
711
5.652726 -0.018714 -0.005481
712
3.755323 4.232275 -0.016273
713
3.610112 1.808941 3.955820
713
5.652728 -0.018713 -0.005489
714
3.755325 4.232269 -0.016270
715
3.610108 1.808947 3.955824
714
716
715
outcell: Cell vector modules (Ang) : 5.652759 5.658168 5.652760
716
outcell: Cell angles (23,13,12) (deg): 48.6069 50.4386 48.6069
717
outcell: Cell vector modules (Ang) : 5.652761 5.658165 5.652761
718
outcell: Cell angles (23,13,12) (deg): 48.6068 50.4388 48.6068
717
719
outcell: Cell volume (Ang**3) : 95.1306
718
720
New_DM. Step: 2
719
721
Re-using DM from previous geometry...
757
759
PhiOnMesh: nlist on node 0 = 8209
758
760
759
761
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
760
scf: 1 -2958.6903 -2956.6908 -2956.6908 0.06526 -3.4372
761
scf: 2 -2958.7405 -2958.5815 -2958.5815 0.06806 -3.2183
762
scf: 3 -2958.6935 -2958.5947 -2958.5947 0.05175 -3.2439
763
scf: 4 -2958.6433 -2958.6120 -2958.6120 0.00794 -3.3020
764
scf: 5 -2958.6420 -2958.6235 -2958.6235 0.00425 -3.3161
765
scf: 6 -2958.6417 -2958.6249 -2958.6249 0.00191 -3.3188
766
scf: 7 -2958.6417 -2958.6383 -2958.6383 0.00013 -3.3228
762
scf: 1 -2958.6899 -2956.6916 -2956.6916 0.06526 -3.4359
763
scf: 2 -2958.7405 -2958.5808 -2958.5808 0.06802 -3.2173
764
scf: 3 -2958.6932 -2958.5941 -2958.5941 0.05174 -3.2429
765
scf: 4 -2958.6429 -2958.6114 -2958.6114 0.00800 -3.3006
766
scf: 5 -2958.6415 -2958.6230 -2958.6230 0.00428 -3.3147
767
scf: 6 -2958.6413 -2958.6244 -2958.6244 0.00192 -3.3174
768
scf: 7 -2958.6412 -2958.6378 -2958.6378 0.00013 -3.3214
767
769
768
770
SCF Convergence by dMax criterion
769
max |DM_out - DM_in|: 0.00013089
771
max |DM_out - DM_in|: 0.00013080
770
772
SCF cycle converged after 7 iterations
771
773
772
774
Using DM_out to compute the final energy and forces
773
775
774
siesta: E_KS(eV) = -2958.6417
776
siesta: E_KS(eV) = -2958.6412
775
777
776
778
siesta: Atomic forces (eV/Ang):
777
1 -0.000000 0.000000 0.000000
778
2 0.000000 0.000000 -0.000000
779
3 -0.308689 0.276210 0.598631
780
4 0.308689 -0.276210 -0.598631
781
5 1.676515 -4.589991 0.376803
782
6 0.140479 2.964174 -3.900526
783
7 -1.598330 1.430145 3.099699
784
8 -1.676515 4.589991 -0.376803
785
9 -0.140479 -2.964174 3.900526
786
10 1.598330 -1.430145 -3.099699
787
----------------------------------------
788
Tot -0.000000 0.000000 0.000000
789
----------------------------------------
790
Max 4.589991
791
Res 2.045791 sqrt( Sum f_i^2 / 3N )
792
----------------------------------------
793
Max 4.589991 constrained
779
1 -0.000000 -0.000000 0.000000
780
2 0.000000 0.000000 0.000000
781
3 -0.331469 0.296593 0.642809
782
4 0.331469 -0.296593 -0.642809
783
5 1.697551 -4.639373 0.385135
784
6 0.137086 2.997770 -3.943076
785
7 -1.591379 1.423925 3.086218
786
8 -1.697551 4.639373 -0.385135
787
9 -0.137086 -2.997770 3.943076
788
10 1.591379 -1.423925 -3.086218
789
----------------------------------------
790
Tot -0.000000 -0.000000 0.000000
791
----------------------------------------
792
Max 4.639373
793
Res 2.062408 sqrt( Sum f_i^2 / 3N )
794
----------------------------------------
795
Max 4.639373 constrained
794
796
795
Stress-tensor-Voigt (kbar): 144.61 -75.15 -34.67 100.30 78.07 37.59
796
(Free)E + p*V (eV/cell) -2959.3302
797
Target enthalpy (eV/cell) -2958.6417
797
Stress-tensor-Voigt (kbar): 144.28 -78.02 -35.89 101.05 79.64 37.24
798
(Free)E + p*V (eV/cell) -2959.2422
799
Target enthalpy (eV/cell) -2958.6412
798
800
799
801
siesta: Stress tensor (static) (eV/Ang**3):
800
0.090259 0.062600 0.023462
801
0.062601 -0.046905 0.048728
802
0.023462 0.048727 -0.021641
802
0.090054 0.063068 0.023242
803
0.063068 -0.048699 0.049705
804
0.023242 0.049705 -0.022402
803
805
804
siesta: Pressure (static): -11.59621563 kBar
806
siesta: Pressure (static): -10.12201263 kBar
805
807
806
808
siesta: Stress tensor (total) (eV/Ang**3):
807
0.090259 0.062600 0.023462
808
0.062601 -0.046905 0.048728
809
0.023462 0.048727 -0.021641
809
0.090054 0.063068 0.023242
810
0.063068 -0.048699 0.049705
811
0.023242 0.049705 -0.022402
810
812
811
siesta: Pressure (total): -11.59621563 kBar
813
siesta: Pressure (total): -10.12201263 kBar
812
814
Volume before coercion: 95.1072
813
815
814
816
====================================
818
820
outcoor: Atomic coordinates (fractional):
819
821
-0.00000000 0.00000000 0.00000000 1 1 Mg
820
822
0.50000000 0.50000000 0.50000000 1 2 Mg
821
0.24481737 0.25000006 0.25518255 2 3 C
822
-0.24481737 -0.25000006 -0.25518255 2 4 C
823
0.54055768 -0.04308642 0.24959976 3 5 O
824
0.25040022 0.54308628 -0.04055760 3 6 O
825
-0.03593621 0.25000005 0.53593626 3 7 O
826
-0.54055768 0.04308642 -0.24959976 3 8 O
827
-0.25040022 -0.54308628 0.04055760 3 9 O
828
0.03593621 -0.25000005 -0.53593626 3 10 O
823
0.24476747 0.25000006 0.25523246 2 3 C
824
-0.24476747 -0.25000006 -0.25523246 2 4 C
825
0.54057670 -0.04306943 0.24958844 3 5 O
826
0.25041153 0.54306929 -0.04057661 3 6 O
827
-0.03590865 0.25000005 0.53590870 3 7 O
828
-0.54057670 0.04306943 -0.24958844 3 8 O
829
-0.25041153 -0.54306929 0.04057661 3 9 O
830
0.03590865 -0.25000005 -0.53590870 3 10 O
829
831
Kpoints in: 60 . Kpoints trimmed: 60
830
832
831
833
siesta: k-grid: Number of k-points = 60
841
843
superc: Number of atoms, orbitals, and projectors: 1000 3400 8000
842
844
843
845
outcell: Unit cell vectors (Ang):
844
5.612841 -0.048660 -0.014252
845
3.706411 4.234050 -0.042314
846
3.568818 1.780256 3.949783
846
5.612846 -0.048657 -0.014272
847
3.706416 4.234036 -0.042304
848
3.568808 1.780272 3.949792
847
849
848
outcell: Cell vector modules (Ang) : 5.613070 5.627295 5.613070
849
outcell: Cell angles (23,13,12) (deg): 49.2985 50.8581 49.2985
850
outcell: Cell vector modules (Ang) : 5.613075 5.627288 5.613075
851
outcell: Cell angles (23,13,12) (deg): 49.2983 50.8585 49.2983
850
852
outcell: Cell volume (Ang**3) : 95.1306
851
853
New_DM. Step: 3
852
854
Re-using DM from previous geometry...
853
855
Re-using DM without extrapolation (not allowed)
856
Density Matrix sparsity pattern changed.
854
857
New grid distribution: 1
855
858
1 1: 15 1: 8 1: 4
856
859
2 1: 15 1: 8 5: 8
886
889
Setting up quadratic distribution...
887
890
ExtMesh (bp) on 0 = 63 x 64 x 64 = 258048
888
891
PhiOnMesh: Number of (b)points on node 0 = 448
889
PhiOnMesh: nlist on node 0 = 9262
892
PhiOnMesh: nlist on node 0 = 9265
890
893
891
894
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
892
scf: 1 -2959.5758 -2956.6536 -2956.6536 0.10836 -3.8027
893
scf: 2 -2959.7752 -2959.2549 -2959.2549 0.12004 -3.6148
894
scf: 3 -2959.6131 -2959.2976 -2959.2976 0.09017 -3.6183
895
scf: 4 -2959.4454 -2959.3486 -2959.3486 0.01079 -3.6374
896
scf: 5 -2959.4432 -2959.3745 -2959.3745 0.00853 -3.6596
897
scf: 6 -2959.4416 -2959.3889 -2959.3889 0.00349 -3.6689
898
scf: 7 -2959.4413 -2959.4286 -2959.4286 0.00025 -3.6737
895
scf: 1 -2959.5690 -2956.6483 -2956.6483 0.10828 -3.7990
896
scf: 2 -2959.7694 -2959.2472 -2959.2472 0.12061 -3.6127
897
scf: 3 -2959.6066 -2959.2901 -2959.2901 0.09007 -3.6158
898
scf: 4 -2959.4383 -2959.3412 -2959.3412 0.01085 -3.6340
899
scf: 5 -2959.4361 -2959.3672 -2959.3672 0.00861 -3.6563
900
scf: 6 -2959.4345 -2959.3816 -2959.3816 0.00350 -3.6657
901
scf: 7 -2959.4342 -2959.4214 -2959.4214 0.00025 -3.6704
899
902
900
903
SCF Convergence by dMax criterion
901
max |DM_out - DM_in|: 0.00024568
904
max |DM_out - DM_in|: 0.00024600
902
905
SCF cycle converged after 7 iterations
903
906
904
907
Using DM_out to compute the final energy and forces
905
908
906
siesta: E_KS(eV) = -2959.4413
909
siesta: E_KS(eV) = -2959.4342
907
910
908
911
siesta: Atomic forces (eV/Ang):
909
1 -0.000000 0.000000 0.000000
910
2 0.000000 0.000000 -0.000000
911
3 0.631552 -0.565098 -1.224792
912
4 -0.631552 0.565098 1.224792
913
5 0.312412 -1.559781 0.187675
914
6 0.170922 1.127281 -1.124988
915
7 -1.027378 0.919284 1.992430
916
8 -0.312412 1.559781 -0.187675
917
9 -0.170922 -1.127281 1.124988
918
10 1.027378 -0.919284 -1.992430
919
----------------------------------------
920
Tot -0.000000 -0.000000 -0.000000
921
----------------------------------------
922
Max 1.992430
923
Res 0.938793 sqrt( Sum f_i^2 / 3N )
924
----------------------------------------
925
Max 1.992430 constrained
912
1 -0.000000 -0.000000 0.000000
913
2 -0.000000 0.000000 -0.000000
914
3 0.639663 -0.572354 -1.240524
915
4 -0.639663 0.572354 1.240524
916
5 0.297160 -1.524417 0.187968
917
6 0.169105 1.107186 -1.092179
918
7 -1.018358 0.911214 1.974939
919
8 -0.297160 1.524417 -0.187968
920
9 -0.169105 -1.107186 1.092179
921
10 1.018358 -0.911214 -1.974939
922
----------------------------------------
923
Tot 0.000000 -0.000000 0.000000
924
----------------------------------------
925
Max 1.974939
926
Res 0.928734 sqrt( Sum f_i^2 / 3N )
927
----------------------------------------
928
Max 1.974939 constrained
926
929
927
Stress-tensor-Voigt (kbar): 150.28 75.98 79.25 39.11 22.04 18.17
928
(Free)E + p*V (eV/cell) -2965.4878
929
Target enthalpy (eV/cell) -2959.4413
930
Stress-tensor-Voigt (kbar): 150.69 78.18 81.12 38.37 21.49 17.78
931
(Free)E + p*V (eV/cell) -2965.5696
932
Target enthalpy (eV/cell) -2959.4342
930
933
931
934
siesta: Stress tensor (static) (eV/Ang**3):
932
0.093798 0.024408 0.011342
933
0.024409 0.047422 0.013759
934
0.011341 0.013758 0.049460
935
0.094054 0.023946 0.011100
936
0.023947 0.048795 0.013412
937
0.011100 0.013411 0.050633
935
938
936
siesta: Pressure (static): -101.83545873 kBar
939
siesta: Pressure (static): -103.33152955 kBar
937
940
938
941
siesta: Stress tensor (total) (eV/Ang**3):
939
0.093798 0.024408 0.011342
940
0.024409 0.047422 0.013759
941
0.011341 0.013758 0.049460
942
0.094054 0.023946 0.011100
943
0.023947 0.048795 0.013412
944
0.011100 0.013411 0.050633
942
945
943
siesta: Pressure (total): -101.83545873 kBar
946
siesta: Pressure (total): -103.33152955 kBar
944
947
Volume before coercion: 95.0384
945
948
946
949
====================================
950
953
outcoor: Atomic coordinates (fractional):
951
954
-0.00000000 0.00000000 0.00000000 1 1 Mg
952
955
0.50000000 0.50000000 0.50000000 1 2 Mg
953
0.23971447 0.25000013 0.26028537 2 3 C
954
-0.23971447 -0.25000013 -0.26028537 2 4 C
955
0.55351294 -0.05853151 0.24920567 3 5 O
956
0.25079428 0.55853123 -0.05351277 3 6 O
957
-0.04434109 0.25000010 0.54434119 3 7 O
958
-0.55351294 0.05853151 -0.24920567 3 8 O
959
-0.25079428 -0.55853123 0.05351277 3 9 O
960
0.04434109 -0.25000010 -0.54434119 3 10 O
956
0.23961543 0.25000012 0.26038441 2 3 C
957
-0.23961543 -0.25000012 -0.26038441 2 4 C
958
0.55355068 -0.05849779 0.24918322 3 5 O
959
0.25081672 0.55849751 -0.05355051 3 6 O
960
-0.04428640 0.25000010 0.54428650 3 7 O
961
-0.55355068 0.05849779 -0.24918322 3 8 O
962
-0.25081672 -0.55849751 0.05355051 3 9 O
963
0.04428640 -0.25000010 -0.54428650 3 10 O
961
964
Kpoints in: 60 . Kpoints trimmed: 60
962
965
963
966
siesta: k-grid: Number of k-points = 60
973
976
superc: Number of atoms, orbitals, and projectors: 1000 3400 8000
974
977
975
978
outcell: Unit cell vectors (Ang):
976
5.549732 -0.096595 -0.028291
977
3.628607 4.237440 -0.083996
978
3.503189 1.734576 3.940632
979
5.549741 -0.096589 -0.028331
980
3.628618 4.237412 -0.083978
981
3.503169 1.734608 3.940649
979
982
980
outcell: Cell vector modules (Ang) : 5.550645 5.579403 5.550646
981
outcell: Cell angles (23,13,12) (deg): 50.4233 51.5398 50.4233
983
outcell: Cell vector modules (Ang) : 5.550654 5.579389 5.550655
984
outcell: Cell angles (23,13,12) (deg): 50.4230 51.5405 50.4230
982
985
outcell: Cell volume (Ang**3) : 95.1306
983
986
New_DM. Step: 4
984
987
Re-using DM from previous geometry...
985
988
Re-using DM without extrapolation (not allowed)
986
989
Density Matrix sparsity pattern changed.
987
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 47.90039018
990
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 47.90043237
988
991
New grid distribution: 1
989
992
1 1: 15 1: 8 1: 4
990
993
2 1: 15 1: 8 5: 8
1023
1026
PhiOnMesh: nlist on node 0 = 9271
1024
1027
1025
1028
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1026
scf: 1 -2959.6421 -2955.5916 -2955.5916 0.18023 -4.1554
1027
scf: 2 -2960.5256 -2958.5989 -2958.5989 0.23235 -4.2149
1028
scf: 3 -2959.8988 -2958.7554 -2958.7554 0.17072 -4.1582
1029
scf: 4 -2959.2588 -2958.9221 -2958.9221 0.02474 -4.0253
1030
scf: 5 -2959.2524 -2958.9565 -2958.9565 0.01341 -4.0486
1031
scf: 6 -2959.2509 -2959.0874 -2959.0874 0.01008 -4.0906
1032
scf: 7 -2959.2489 -2959.1898 -2959.1898 0.00076 -4.0849
1029
scf: 1 -2959.6375 -2955.5910 -2955.5910 0.18008 -4.1495
1030
scf: 2 -2960.5219 -2958.5928 -2958.5928 0.23181 -4.2125
1031
scf: 3 -2959.8946 -2958.7495 -2958.7495 0.17039 -4.1550
1032
scf: 4 -2959.2537 -2958.9165 -2958.9165 0.02481 -4.0201
1033
scf: 5 -2959.2472 -2958.9509 -2958.9509 0.01345 -4.0437
1034
scf: 6 -2959.2457 -2959.0818 -2959.0818 0.01011 -4.0859
1035
scf: 7 -2959.2437 -2959.1843 -2959.1843 0.00076 -4.0800
1033
1036
1034
1037
SCF Convergence by dMax criterion
1035
max |DM_out - DM_in|: 0.00075806
1038
max |DM_out - DM_in|: 0.00076331
1036
1039
SCF cycle converged after 7 iterations
1037
1040
1038
1041
Using DM_out to compute the final energy and forces
1039
1042
1040
siesta: E_KS(eV) = -2959.2489
1043
siesta: E_KS(eV) = -2959.2437
1041
1044
1042
1045
siesta: Atomic forces (eV/Ang):
1043
1046
1 0.000000 -0.000000 0.000000
1044
2 -0.000000 0.000000 0.000000
1045
3 1.527449 -1.366723 -2.962233
1046
4 -1.527449 1.366723 2.962233
1047
5 -1.191269 1.964639 0.063893
1048
6 0.086157 -0.975860 2.079359
1049
7 -0.290360 0.259835 0.563095
1050
8 1.191269 -1.964639 -0.063893
1051
9 -0.086157 0.975860 -2.079359
1052
10 0.290360 -0.259835 -0.563095
1053
----------------------------------------
1054
Tot 0.000000 -0.000000 0.000000
1055
----------------------------------------
1056
Max 2.962233
1057
Res 1.265207 sqrt( Sum f_i^2 / 3N )
1058
----------------------------------------
1059
Max 2.962233 constrained
1047
2 -0.000000 -0.000000 0.000000
1048
3 1.535673 -1.374083 -2.978181
1049
4 -1.535673 1.374083 2.978181
1050
5 -1.207681 1.991079 0.069362
1051
6 0.084346 -0.985995 2.109232
1052
7 -0.280443 0.250962 0.543863
1053
8 1.207681 -1.991079 -0.069363
1054
9 -0.084346 0.985995 -2.109232
1055
10 0.280443 -0.250962 -0.543863
1056
----------------------------------------
1057
Tot -0.000000 -0.000000 0.000000
1058
----------------------------------------
1059
Max 2.978181
1060
Res 1.275650 sqrt( Sum f_i^2 / 3N )
1061
----------------------------------------
1062
Max 2.978181 constrained
1060
1063
1061
Stress-tensor-Voigt (kbar): 151.50 270.64 232.00 -43.63 -47.04 -13.88
1062
(Free)E + p*V (eV/cell) -2972.1954
1063
Target enthalpy (eV/cell) -2959.2489
1064
Stress-tensor-Voigt (kbar): 152.08 272.68 234.01 -44.27 -47.33 -14.39
1065
(Free)E + p*V (eV/cell) -2972.2818
1066
Target enthalpy (eV/cell) -2959.2437
1064
1067
1065
1068
siesta: Stress tensor (static) (eV/Ang**3):
1066
0.094556 -0.027237 -0.008662
1067
-0.027232 0.168920 -0.029358
1068
-0.008664 -0.029361 0.144799
1069
0.094920 -0.027639 -0.008977
1070
-0.027634 0.170191 -0.029535
1071
-0.008979 -0.029538 0.146054
1069
1072
1070
siesta: Pressure (static): -218.04527338 kBar
1073
siesta: Pressure (static): -219.58831679 kBar
1071
1074
1072
1075
siesta: Stress tensor (total) (eV/Ang**3):
1073
0.094556 -0.027237 -0.008662
1074
-0.027232 0.168920 -0.029358
1075
-0.008664 -0.029361 0.144799
1076
0.094920 -0.027639 -0.008977
1077
-0.027634 0.170191 -0.029535
1078
-0.008979 -0.029538 0.146054
1076
1079
1077
siesta: Pressure (total): -218.04527338 kBar
1078
Volume before coercion: 95.0831
1080
siesta: Pressure (total): -219.58831679 kBar
1081
Volume before coercion: 95.0838
1079
1082
1080
1083
====================================
1081
1084
Begin CG opt. move = 4
1084
1087
outcoor: Atomic coordinates (fractional):
1085
1088
-0.00000000 0.00000000 0.00000000 1 1 Mg
1086
1089
0.50000000 0.50000000 0.50000000 1 2 Mg
1087
0.24261293 0.25000009 0.25738696 2 3 C
1088
-0.24261293 -0.25000009 -0.25738696 2 4 C
1089
0.54615433 -0.04975867 0.24942951 3 5 O
1090
0.25057045 0.54975847 -0.04615421 3 6 O
1091
-0.03956710 0.25000007 0.53956718 3 7 O
1092
-0.54615433 0.04975867 -0.24942951 3 8 O
1093
-0.25057045 -0.54975847 0.04615421 3 9 O
1094
0.03956710 -0.25000007 -0.53956718 3 10 O
1090
0.24259613 0.25000009 0.25740376 2 3 C
1091
-0.24259613 -0.25000009 -0.25740376 2 4 C
1092
0.54604462 -0.04957176 0.24941766 3 5 O
1093
0.25058230 0.54957156 -0.04604450 3 6 O
1094
-0.03943948 0.25000007 0.53943955 3 7 O
1095
-0.54604462 0.04957176 -0.24941766 3 8 O
1096
-0.25058230 -0.54957156 0.04604450 3 9 O
1097
0.03943948 -0.25000007 -0.53943955 3 10 O
1095
1098
Kpoints in: 60 . Kpoints trimmed: 60
1096
1099
1097
1100
siesta: k-grid: Number of k-points = 60
1098
siesta: k-grid: Cutoff (effective) = 11.172 Ang
1101
siesta: k-grid: Cutoff (effective) = 11.173 Ang
1099
1102
siesta: k-grid: Supercell and displacements
1100
1103
siesta: k-grid: 5 -5 0 0.500
1101
1104
siesta: k-grid: 0 -5 5 0.000
1107
1110
superc: Number of atoms, orbitals, and projectors: 1000 3400 8000
1108
1111
1109
1112
outcell: Unit cell vectors (Ang):
1110
5.585472 -0.069364 -0.020315
1111
3.672732 4.235431 -0.060317
1112
3.540401 1.760491 3.945753
1113
5.586145 -0.068854 -0.020196
1114
3.673561 4.235376 -0.059864
1115
3.541079 1.760995 3.945862
1113
1116
1114
outcell: Cell vector modules (Ang) : 5.585940 5.606378 5.585941
1115
outcell: Cell angles (23,13,12) (deg): 49.7817 51.1510 49.7817
1117
outcell: Cell vector modules (Ang) : 5.586606 5.606875 5.586607
1118
outcell: Cell angles (23,13,12) (deg): 49.7696 51.1443 49.7696
1116
1119
outcell: Cell volume (Ang**3) : 95.1306
1117
1120
New_DM. Step: 5
1118
1121
Re-using DM from previous geometry...
1119
1122
Re-using DM without extrapolation (not allowed)
1120
1123
Density Matrix sparsity pattern changed.
1121
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.06403305
1124
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.06502299
1122
1125
New grid distribution: 1
1123
1126
1 1: 15 1: 8 1: 4
1124
1127
2 1: 15 1: 8 5: 8
1131
1134
1132
1135
InitMesh: MESH = 30 x 30 x 30 = 27000
1133
1136
InitMesh: (bp) = 15 x 15 x 15 = 3375
1134
InitMesh: Mesh cutoff (required, used) = 100.000 104.698 Ry
1137
InitMesh: Mesh cutoff (required, used) = 100.000 104.662 Ry
1135
1138
ExtMesh (bp) on 0 = 71 x 64 x 60 = 272640
1136
1139
New grid distribution: 2
1137
1140
1 9: 15 8: 15 1: 8
1157
1160
PhiOnMesh: nlist on node 0 = 9260
1158
1161
1159
1162
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1160
scf: 1 -2959.6674 -2961.5857 -2961.5857 0.09708 -3.7766
1161
scf: 2 -2959.8591 -2959.3902 -2959.3902 0.12677 -3.8711
1162
scf: 3 -2959.6908 -2959.4269 -2959.4269 0.08669 -3.8871
1163
scf: 4 -2959.5560 -2959.4664 -2959.4664 0.01953 -3.9003
1164
scf: 5 -2959.5501 -2959.4868 -2959.4868 0.00767 -3.8816
1165
scf: 6 -2959.5493 -2959.4998 -2959.4998 0.00318 -3.8719
1166
scf: 7 -2959.5492 -2959.5375 -2959.5375 0.00035 -3.8661
1163
scf: 1 -2959.6650 -2961.6177 -2961.6177 0.09872 -3.7660
1164
scf: 2 -2959.8631 -2959.3779 -2959.3779 0.12937 -3.8627
1165
scf: 3 -2959.6887 -2959.4158 -2959.4158 0.08799 -3.8790
1166
scf: 4 -2959.5495 -2959.4566 -2959.4566 0.02007 -3.8925
1167
scf: 5 -2959.5433 -2959.4778 -2959.4778 0.00789 -3.8733
1168
scf: 6 -2959.5425 -2959.4912 -2959.4912 0.00324 -3.8634
1169
scf: 7 -2959.5423 -2959.5302 -2959.5302 0.00037 -3.8575
1167
1170
1168
1171
SCF Convergence by dMax criterion
1169
max |DM_out - DM_in|: 0.00034856
1172
max |DM_out - DM_in|: 0.00036535
1170
1173
SCF cycle converged after 7 iterations
1171
1174
1172
1175
Using DM_out to compute the final energy and forces
1173
1176
1174
siesta: E_KS(eV) = -2959.5492
1177
siesta: E_KS(eV) = -2959.5423
1175
1178
1176
1179
siesta: Atomic forces (eV/Ang):
1177
1 -0.000000 -0.000000 0.000000
1178
2 -0.000000 0.000000 -0.000000
1179
3 1.124427 -1.006111 -2.180638
1180
4 -1.124427 1.006111 2.180638
1181
5 -0.499055 0.280678 0.133588
1182
6 0.136104 0.044045 0.570338
1183
7 -0.692521 0.619671 1.343029
1184
8 0.499055 -0.280678 -0.133588
1185
9 -0.136104 -0.044045 -0.570338
1186
10 0.692521 -0.619671 -1.343029
1187
----------------------------------------
1188
Tot 0.000000 0.000000 0.000000
1189
----------------------------------------
1190
Max 2.180638
1191
Res 0.832286 sqrt( Sum f_i^2 / 3N )
1192
----------------------------------------
1193
Max 2.180638 constrained
1180
1 -0.000000 0.000000 -0.000000
1181
2 0.000000 -0.000000 -0.000000
1182
3 1.100062 -0.984308 -2.133385
1183
4 -1.100062 0.984308 2.133385
1184
5 -0.473201 0.215485 0.137811
1185
6 0.137579 0.084785 0.513116
1186
7 -0.720982 0.645136 1.398223
1187
8 0.473201 -0.215485 -0.137811
1188
9 -0.137579 -0.084785 -0.513115
1189
10 0.720982 -0.645136 -1.398223
1190
----------------------------------------
1191
Tot -0.000000 -0.000000 0.000000
1192
----------------------------------------
1193
Max 2.133385
1194
Res 0.824626 sqrt( Sum f_i^2 / 3N )
1195
----------------------------------------
1196
Max 2.133385 constrained
1194
1197
1195
Stress-tensor-Voigt (kbar): 153.91 172.76 156.90 -2.66 -12.09 3.48
1196
(Free)E + p*V (eV/cell) -2969.1199
1197
Target enthalpy (eV/cell) -2959.5492
1198
Stress-tensor-Voigt (kbar): 153.14 168.73 152.24 -0.67 -11.56 4.80
1199
(Free)E + p*V (eV/cell) -2968.9259
1200
Target enthalpy (eV/cell) -2959.5423
1198
1201
1199
1202
siesta: Stress tensor (static) (eV/Ang**3):
1200
0.096064 -0.001658 0.002175
1201
-0.001658 0.107826 -0.007543
1202
0.002175 -0.007544 0.097927
1203
0.095584 -0.000419 0.002996
1204
-0.000418 0.105314 -0.007213
1205
0.002996 -0.007213 0.095017
1203
1206
1204
siesta: Pressure (static): -161.18979561 kBar
1207
siesta: Pressure (static): -158.03768144 kBar
1205
1208
1206
1209
siesta: Stress tensor (total) (eV/Ang**3):
1207
0.096064 -0.001658 0.002175
1208
-0.001658 0.107826 -0.007543
1209
0.002175 -0.007544 0.097927
1210
1211
siesta: Pressure (total): -161.18979561 kBar
1212
1213
cgvc: Finished line minimization 1. Mean atomic displacement = 0.1853
1214
Volume before coercion: 95.0626
1210
0.095584 -0.000419 0.002996
1211
-0.000418 0.105314 -0.007213
1212
0.002996 -0.007213 0.095017
1213
1214
siesta: Pressure (total): -158.03768144 kBar
1215
1216
cgvc: Finished line minimization 1. Mean atomic displacement = 0.1868
1217
Volume before coercion: 95.0631
1215
1218
1216
1219
====================================
1217
1220
Begin CG opt. move = 5
1218
1221
====================================
1219
1222
1220
1223
outcoor: Atomic coordinates (fractional):
1221
-0.00000000 -0.00000000 0.00000000 1 1 Mg
1224
-0.00000000 0.00000000 0.00000000 1 1 Mg
1222
1225
0.50000000 0.50000000 0.50000000 1 2 Mg
1223
0.26125286 0.24999990 0.23874685 2 3 C
1224
-0.26125286 -0.24999990 -0.23874685 2 4 C
1225
0.54300262 -0.05916818 0.24679089 3 5 O
1226
0.25320888 0.55916746 -0.04300187 3 6 O
1227
-0.05647801 0.25000050 0.55647832 3 7 O
1228
-0.54300262 0.05916818 -0.24679089 3 8 O
1229
-0.25320888 -0.55916746 0.04300187 3 9 O
1230
0.05647801 -0.25000050 -0.55647832 3 10 O
1226
0.26123608 0.24999992 0.23876365 2 3 C
1227
-0.26123608 -0.24999992 -0.23876365 2 4 C
1228
0.54272092 -0.05893868 0.24673820 3 5 O
1229
0.25326156 0.55893795 -0.04272017 3 6 O
1230
-0.05667602 0.25000049 0.55667631 3 7 O
1231
-0.54272092 0.05893868 -0.24673820 3 8 O
1232
-0.25326156 -0.55893795 0.04272017 3 9 O
1233
0.05667602 -0.25000049 -0.55667630 3 10 O
1231
1234
Kpoints in: 60 . Kpoints trimmed: 60
1232
1235
1233
1236
siesta: k-grid: Number of k-points = 60
1243
1246
superc: Number of atoms, orbitals, and projectors: 1000 3400 8000
1244
1247
1245
1248
outcell: Unit cell vectors (Ang):
1246
5.565970 -0.088104 -0.031903
1247
3.645762 4.227050 -0.070356
1248
3.513800 1.748102 3.947938
1249
5.566114 -0.088350 -0.033152
1250
3.645675 4.225792 -0.069821
1251
3.512942 1.748752 3.948632
1249
1252
1250
outcell: Cell vector modules (Ang) : 5.566759 5.582516 5.566764
1251
outcell: Cell angles (23,13,12) (deg): 50.1289 51.5313 50.1288
1253
outcell: Cell vector modules (Ang) : 5.566914 5.581499 5.566919
1254
outcell: Cell angles (23,13,12) (deg): 50.1234 51.5568 50.1234
1252
1255
outcell: Cell volume (Ang**3) : 95.1306
1253
1256
New_DM. Step: 6
1254
1257
Re-using DM from previous geometry...
1255
1258
Re-using DM without extrapolation (not allowed)
1256
1259
Density Matrix sparsity pattern changed.
1257
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 47.89620115
1260
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 47.89530426
1258
1261
New grid distribution: 1
1259
1262
1 1: 15 1: 8 1: 4
1260
1263
2 1: 15 1: 8 5: 8
1267
1270
1268
1271
InitMesh: MESH = 30 x 30 x 30 = 27000
1269
1272
InitMesh: (bp) = 15 x 15 x 15 = 3375
1270
InitMesh: Mesh cutoff (required, used) = 100.000 105.924 Ry
1273
InitMesh: Mesh cutoff (required, used) = 100.000 105.939 Ry
1271
1274
ExtMesh (bp) on 0 = 71 x 64 x 60 = 272640
1272
1275
New grid distribution: 2
1273
1276
1 9: 15 8: 15 1: 8
1290
1293
Setting up quadratic distribution...
1291
1294
ExtMesh (bp) on 0 = 63 x 64 x 64 = 258048
1292
1295
PhiOnMesh: Number of (b)points on node 0 = 448
1293
PhiOnMesh: nlist on node 0 = 9278
1296
PhiOnMesh: nlist on node 0 = 9276
1294
1297
1295
1298
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1296
scf: 1 -2959.9259 -2957.1445 -2957.1445 0.12541 -4.1651
1297
scf: 2 -2963.6387 -2957.5573 -2957.5573 0.56607 -1.9327
1298
scf: 3 -2960.4552 -2957.9408 -2957.9408 0.21638 -2.6765
1299
scf: 4 -2959.3572 -2958.2162 -2958.2162 0.12179 -3.1035
1300
scf: 5 -2959.1157 -2958.4217 -2958.4217 0.04893 -3.0553
1301
scf: 6 -2959.0957 -2958.5762 -2958.5762 0.01858 -3.0852
1302
scf: 7 -2959.0941 -2958.6685 -2958.6685 0.01267 -3.0942
1303
scf: 8 -2959.0921 -2959.0091 -2959.0091 0.00385 -3.1052
1304
scf: 9 -2959.0920 -2959.0257 -2959.0257 0.00317 -3.1057
1305
scf: 10 -2959.0920 -2959.0938 -2959.0938 0.00020 -3.1068
1299
scf: 1 -2959.9311 -2957.1183 -2957.1183 0.12724 -4.1551
1300
scf: 2 -2963.7539 -2957.4989 -2957.4989 0.57564 -1.9131
1301
scf: 3 -2960.4684 -2957.8918 -2957.8918 0.21801 -2.6697
1302
scf: 4 -2959.3542 -2958.1730 -2958.1730 0.12435 -3.0970
1303
scf: 5 -2959.0996 -2958.3865 -2958.3865 0.04995 -3.0470
1304
scf: 6 -2959.0789 -2958.5439 -2958.5439 0.01892 -3.0772
1305
scf: 7 -2959.0772 -2958.6378 -2958.6378 0.01296 -3.0866
1306
scf: 8 -2959.0751 -2958.9901 -2958.9901 0.00394 -3.0979
1307
scf: 9 -2959.0751 -2959.0080 -2959.0080 0.00320 -3.0985
1308
scf: 10 -2959.0750 -2959.0773 -2959.0773 0.00022 -3.0996
1306
1309
1307
1310
SCF Convergence by dMax criterion
1308
max |DM_out - DM_in|: 0.00019559
1311
max |DM_out - DM_in|: 0.00022310
1309
1312
SCF cycle converged after 10 iterations
1310
1313
1311
1314
Using DM_out to compute the final energy and forces
1312
1315
1313
siesta: E_KS(eV) = -2959.0920
1316
siesta: E_KS(eV) = -2959.0750
1314
1317
1315
1318
siesta: Atomic forces (eV/Ang):
1316
1 -0.000000 -0.000000 -0.000000
1317
2 0.000000 -0.000000 0.000000
1318
3 -1.502855 1.344706 2.914588
1319
4 1.502855 -1.344706 -2.914588
1320
5 0.613884 0.855219 -0.289355
1321
6 -0.466461 -0.987100 0.003554
1322
7 1.344138 -1.202653 -2.606689
1323
8 -0.613884 -0.855219 0.289355
1324
9 0.466460 0.987100 -0.003554
1325
10 -1.344138 1.202653 2.606689
1326
----------------------------------------
1327
Tot 0.000000 -0.000000 -0.000000
1328
----------------------------------------
1329
Max 2.914588
1330
Res 1.290826 sqrt( Sum f_i^2 / 3N )
1331
----------------------------------------
1332
Max 2.914588 constrained
1319
1 0.000000 0.000000 0.000000
1320
2 -0.000000 0.000000 0.000000
1321
3 -1.522214 1.362022 2.952124
1322
4 1.522215 -1.362021 -2.952123
1323
5 0.635404 0.802447 -0.270923
1324
6 -0.476114 -0.944942 -0.037886
1325
7 1.351210 -1.208982 -2.620406
1326
8 -0.635404 -0.802448 0.270923
1327
9 0.476113 0.944942 0.037885
1328
10 -1.351211 1.208982 2.620405
1329
----------------------------------------
1330
Tot -0.000001 0.000001 0.000000
1331
----------------------------------------
1332
Max 2.952124
1333
Res 1.298289 sqrt( Sum f_i^2 / 3N )
1334
----------------------------------------
1335
Max 2.952124 constrained
1333
1336
1334
Stress-tensor-Voigt (kbar): 156.02 187.23 281.44 -49.80 44.08 -71.08
1335
(Free)E + p*V (eV/cell) -2971.4557
1336
Target enthalpy (eV/cell) -2959.0920
1337
Stress-tensor-Voigt (kbar): 156.08 182.46 280.64 -49.36 46.88 -71.66
1338
(Free)E + p*V (eV/cell) -2971.3296
1339
Target enthalpy (eV/cell) -2959.0750
1337
1340
1338
1341
siesta: Stress tensor (static) (eV/Ang**3):
1339
0.097380 -0.031083 -0.044364
1340
-0.031083 0.116860 0.027513
1341
-0.044364 0.027513 0.175657
1342
0.097416 -0.030808 -0.044727
1343
-0.030807 0.113880 0.029258
1344
-0.044727 0.029258 0.175158
1342
1345
1343
siesta: Pressure (static): -208.23033698 kBar
1346
siesta: Pressure (static): -206.39148734 kBar
1344
1347
1345
1348
siesta: Stress tensor (total) (eV/Ang**3):
1346
0.097380 -0.031083 -0.044364
1347
-0.031083 0.116860 0.027513
1348
-0.044364 0.027513 0.175657
1349
0.097416 -0.030808 -0.044727
1350
-0.030807 0.113880 0.029258
1351
-0.044727 0.029258 0.175158
1349
1352
1350
siesta: Pressure (total): -208.23033698 kBar
1351
Volume before coercion: 95.0764
1353
siesta: Pressure (total): -206.39148734 kBar
1354
Volume before coercion: 95.0771
1352
1355
1353
1356
====================================
1354
1357
Begin CG opt. move = 6
1355
1358
====================================
1356
1359
1357
1360
outcoor: Atomic coordinates (fractional):
1358
-0.00000000 -0.00000000 0.00000000 1 1 Mg
1361
-0.00000000 0.00000000 0.00000000 1 1 Mg
1359
1362
0.50000000 0.50000000 0.50000000 1 2 Mg
1360
0.24918362 0.25000002 0.25081621 2 3 C
1361
-0.24918362 -0.25000002 -0.25081621 2 4 C
1362
0.54504333 -0.05307558 0.24849938 3 5 O
1363
0.25150051 0.55307520 -0.04504299 3 6 O
1364
-0.04552830 0.25000022 0.54552846 3 7 O
1365
-0.54504333 0.05307558 -0.24849938 3 8 O
1366
-0.25150051 -0.55307520 0.04504299 3 9 O
1367
0.04552830 -0.25000022 -0.54552846 3 10 O
1363
0.24917650 0.25000003 0.25082333 2 3 C
1364
-0.24917650 -0.25000003 -0.25082333 2 4 C
1365
0.54487127 -0.05287852 0.24847174 3 5 O
1366
0.25152815 0.55287813 -0.04487093 3 6 O
1367
-0.04552441 0.25000022 0.54552456 3 7 O
1368
-0.54487127 0.05287852 -0.24847174 3 8 O
1369
-0.25152815 -0.55287813 0.04487093 3 9 O
1370
0.04552441 -0.25000022 -0.54552456 3 10 O
1368
1371
Kpoints in: 60 . Kpoints trimmed: 60
1369
1372
1370
1373
siesta: k-grid: Number of k-points = 60
1371
siesta: k-grid: Cutoff (effective) = 11.158 Ang
1374
siesta: k-grid: Cutoff (effective) = 11.159 Ang
1372
1375
siesta: k-grid: Supercell and displacements
1373
1376
siesta: k-grid: 5 -5 0 0.500
1374
1377
siesta: k-grid: 0 -5 5 0.000
1380
1383
superc: Number of atoms, orbitals, and projectors: 1000 3400 8000
1381
1384
1382
1385
outcell: Unit cell vectors (Ang):
1383
5.578587 -0.075970 -0.024400
1384
3.663218 4.232468 -0.063855
1385
3.531017 1.756120 3.946516
1386
5.579062 -0.075736 -0.024769
1387
3.663709 4.231983 -0.063379
1388
3.531139 1.756670 3.946831
1386
1389
1387
outcell: Cell vector modules (Ang) : 5.579157 5.597949 5.579160
1388
outcell: Cell angles (23,13,12) (deg): 49.9038 51.2848 49.9038
1390
outcell: Cell vector modules (Ang) : 5.579631 5.597898 5.579633
1391
outcell: Cell angles (23,13,12) (deg): 49.8942 51.2896 49.8942
1389
1392
outcell: Cell volume (Ang**3) : 95.1306
1390
1393
New_DM. Step: 7
1391
1394
Re-using DM from previous geometry...
1403
1406
1404
1407
InitMesh: MESH = 30 x 30 x 30 = 27000
1405
1408
InitMesh: (bp) = 15 x 15 x 15 = 3375
1406
InitMesh: Mesh cutoff (required, used) = 100.000 105.128 Ry
1409
InitMesh: Mesh cutoff (required, used) = 100.000 105.111 Ry
1407
1410
ExtMesh (bp) on 0 = 71 x 64 x 60 = 272640
1408
1411
New grid distribution: 2
1409
1412
1 9: 15 8: 15 1: 8
1429
1432
PhiOnMesh: nlist on node 0 = 9251
1430
1433
1431
1434
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1432
scf: 1 -2960.0022 -2960.8511 -2960.8511 0.08709 -3.1364
1433
scf: 2 -2961.3736 -2959.0351 -2959.0351 0.27650 -3.2562
1434
scf: 3 -2960.3309 -2959.2051 -2959.2051 0.18314 -3.2422
1435
scf: 4 -2959.6612 -2959.3248 -2959.3248 0.01936 -4.3327
1436
scf: 5 -2959.6606 -2959.3672 -2959.3672 0.01655 -4.3351
1437
scf: 6 -2959.6587 -2959.6073 -2959.6073 0.00219 -4.3301
1438
scf: 7 -2959.6587 -2959.6157 -2959.6157 0.00149 -4.3303
1439
scf: 8 -2959.6587 -2959.6131 -2959.6131 0.00166 -4.3302
1440
scf: 9 -2959.6586 -2959.6605 -2959.6605 0.00011 -4.3309
1435
scf: 1 -2960.0051 -2960.8491 -2960.8491 0.08871 -3.1347
1436
scf: 2 -2961.4123 -2959.0126 -2959.0126 0.27996 -3.2479
1437
scf: 3 -2960.3444 -2959.1872 -2959.1872 0.18586 -3.2341
1438
scf: 4 -2959.6556 -2959.3104 -2959.3104 0.01951 -4.3308
1439
scf: 5 -2959.6550 -2959.3540 -2959.3540 0.01670 -4.3332
1440
scf: 6 -2959.6530 -2959.6022 -2959.6022 0.00187 -4.3283
1441
scf: 7 -2959.6530 -2959.6097 -2959.6097 0.00132 -4.3285
1442
scf: 8 -2959.6530 -2959.6159 -2959.6159 0.00097 -4.3286
1441
1443
1442
1444
SCF Convergence by dMax criterion
1443
max |DM_out - DM_in|: 0.00011379
1444
SCF cycle converged after 9 iterations
1445
max |DM_out - DM_in|: 0.00097453
1446
SCF cycle converged after 8 iterations
1445
1447
1446
1448
Using DM_out to compute the final energy and forces
1447
1449
1448
siesta: E_KS(eV) = -2959.6586
1450
siesta: E_KS(eV) = -2959.6530
1449
1451
1450
1452
siesta: Atomic forces (eV/Ang):
1451
1 0.000000 -0.000000 -0.000000
1452
2 -0.000000 0.000000 0.000000
1453
3 -0.103130 0.092287 0.200001
1454
4 0.103130 -0.092287 -0.200001
1455
5 -0.375788 0.291282 -0.076622
1456
6 0.200376 -0.134359 0.416895
1457
7 0.333367 -0.298254 -0.646487
1458
8 0.375788 -0.291282 0.076622
1459
9 -0.200376 0.134359 -0.416895
1460
10 -0.333367 0.298254 0.646487
1461
----------------------------------------
1462
Tot -0.000000 0.000000 -0.000000
1463
----------------------------------------
1464
Max 0.646487
1465
Res 0.275817 sqrt( Sum f_i^2 / 3N )
1466
----------------------------------------
1467
Max 0.646487 constrained
1453
1 0.000000 0.000000 0.000000
1454
2 -0.000000 -0.000000 -0.000000
1455
3 -0.107903 0.096545 0.209271
1456
4 0.107904 -0.096545 -0.209271
1457
5 -0.363050 0.240976 -0.063481
1458
6 0.199241 -0.094420 0.381235
1459
7 0.319332 -0.285697 -0.619273
1460
8 0.363050 -0.240977 0.063481
1461
9 -0.199242 0.094420 -0.381236
1462
10 -0.319333 0.285697 0.619272
1463
----------------------------------------
1464
Tot -0.000001 -0.000001 -0.000000
1465
----------------------------------------
1466
Max 0.619273
1467
Res 0.260731 sqrt( Sum f_i^2 / 3N )
1468
----------------------------------------
1469
Max 0.619273 constrained
1468
1470
1469
Stress-tensor-Voigt (kbar): 157.99 176.90 218.20 -23.35 19.14 -33.82
1470
(Free)E + p*V (eV/cell) -2970.6054
1471
Target enthalpy (eV/cell) -2959.6586
1471
Stress-tensor-Voigt (kbar): 157.86 173.97 216.14 -22.42 20.11 -33.36
1472
(Free)E + p*V (eV/cell) -2970.4982
1473
Target enthalpy (eV/cell) -2959.6530
1472
1474
1473
1475
siesta: Stress tensor (static) (eV/Ang**3):
1474
0.098610 -0.014574 -0.021110
1475
-0.014575 0.110411 0.011945
1476
-0.021110 0.011945 0.136191
1476
0.098530 -0.013998 -0.020820
1477
-0.013995 0.108581 0.012554
1478
-0.020821 0.012552 0.134900
1477
1479
1478
siesta: Pressure (static): -184.36569204 kBar
1480
siesta: Pressure (static): -182.65582840 kBar
1479
1481
1480
1482
siesta: Stress tensor (total) (eV/Ang**3):
1481
0.098610 -0.014574 -0.021110
1482
-0.014575 0.110411 0.011945
1483
-0.021110 0.011945 0.136191
1484
1485
siesta: Pressure (total): -184.36569204 kBar
1486
1487
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0653
1488
Volume before coercion: 95.0828
1483
0.098530 -0.013998 -0.020820
1484
-0.013995 0.108581 0.012554
1485
-0.020821 0.012552 0.134900
1486
1487
siesta: Pressure (total): -182.65582840 kBar
1488
1489
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0660
1490
Volume before coercion: 95.0822
1489
1491
1490
1492
====================================
1491
1493
Begin CG opt. move = 7
1492
1494
====================================
1493
1495
1494
1496
outcoor: Atomic coordinates (fractional):
1495
-0.00000000 -0.00000000 0.00000000 1 1 Mg
1497
-0.00000000 0.00000000 0.00000000 1 1 Mg
1496
1498
0.50000000 0.50000000 0.50000000 1 2 Mg
1497
0.25192176 0.25000009 0.24807804 2 3 C
1498
-0.25192176 -0.25000009 -0.24807804 2 4 C
1499
0.53876939 -0.05559929 0.24496255 3 5 O
1500
0.25503748 0.55559844 -0.03876829 3 6 O
1501
-0.04443184 0.25000065 0.54443240 3 7 O
1502
-0.53876939 0.05559929 -0.24496255 3 8 O
1503
-0.25503748 -0.55559844 0.03876829 3 9 O
1504
0.04443184 -0.25000065 -0.54443240 3 10 O
1499
0.25191041 0.24999995 0.24808950 2 3 C
1500
-0.25191040 -0.24999995 -0.24808949 2 4 C
1501
0.53863498 -0.05589566 0.24487925 3 5 O
1502
0.25512078 0.55589498 -0.03863397 3 6 O
1503
-0.04471198 0.25000064 0.54471249 3 7 O
1504
-0.53863498 0.05589565 -0.24487925 3 8 O
1505
-0.25512080 -0.55589499 0.03863395 3 9 O
1506
0.04471197 -0.25000065 -0.54471250 3 10 O
1505
1507
Kpoints in: 60 . Kpoints trimmed: 60
1506
1508
1507
1509
siesta: k-grid: Number of k-points = 60
1508
siesta: k-grid: Cutoff (effective) = 11.208 Ang
1510
siesta: k-grid: Cutoff (effective) = 11.206 Ang
1509
1511
siesta: k-grid: Supercell and displacements
1510
1512
siesta: k-grid: 5 -5 0 0.500
1511
1513
siesta: k-grid: 0 -5 5 0.000
1517
1519
superc: Number of atoms, orbitals, and projectors: 1000 3400 8000
1518
1520
1519
1521
outcell: Unit cell vectors (Ang):
1520
5.603964 -0.053643 0.011506
1521
3.696779 4.254478 -0.056704
1522
3.579494 1.757780 3.937631
1522
5.602966 -0.054260 0.010941
1523
3.695653 4.254478 -0.057285
1524
3.578262 1.757371 3.937519
1523
1525
1524
outcell: Cell vector modules (Ang) : 5.604233 5.636486 5.604240
1525
outcell: Cell angles (23,13,12) (deg): 49.5647 50.4225 49.5647
1526
outcell: Cell vector modules (Ang) : 5.603239 5.635753 5.603246
1527
outcell: Cell angles (23,13,12) (deg): 49.5798 50.4383 49.5797
1526
1528
outcell: Cell volume (Ang**3) : 95.1306
1527
1529
New_DM. Step: 8
1528
1530
Re-using DM from previous geometry...
1540
1542
1541
1543
InitMesh: MESH = 30 x 30 x 30 = 27000
1542
1544
InitMesh: (bp) = 15 x 15 x 15 = 3375
1543
InitMesh: Mesh cutoff (required, used) = 100.000 103.395 Ry
1545
InitMesh: Mesh cutoff (required, used) = 100.000 103.447 Ry
1544
1546
ExtMesh (bp) on 0 = 71 x 64 x 60 = 272640
1545
1547
New grid distribution: 2
1546
1548
1 9: 15 8: 15 1: 8
1563
1565
Setting up quadratic distribution...
1564
1566
ExtMesh (bp) on 0 = 63 x 64 x 64 = 258048
1565
1567
PhiOnMesh: Number of (b)points on node 0 = 448
1566
PhiOnMesh: nlist on node 0 = 9244
1568
PhiOnMesh: nlist on node 0 = 9241
1567
1569
1568
1570
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1569
scf: 1 -2959.6357 -2960.2650 -2960.2650 0.04224 -4.2348
1570
scf: 2 -2959.6421 -2959.6147 -2959.6147 0.03128 -4.2904
1571
scf: 3 -2959.6326 -2959.6168 -2959.6168 0.02213 -4.2826
1572
scf: 4 -2959.6245 -2959.6192 -2959.6192 0.00429 -4.2667
1573
scf: 5 -2959.6242 -2959.6208 -2959.6208 0.00137 -4.2641
1574
scf: 6 -2959.6242 -2959.6222 -2959.6222 0.00100 -4.2643
1575
scf: 7 -2959.6242 -2959.6237 -2959.6237 0.00007 -4.2628
1571
scf: 1 -2959.6143 -2960.1548 -2960.1548 0.04245 -4.2502
1572
scf: 2 -2959.6151 -2959.5988 -2959.5988 0.02426 -4.2925
1573
scf: 3 -2959.6097 -2959.6001 -2959.6001 0.01717 -4.2866
1574
scf: 4 -2959.6049 -2959.6016 -2959.6016 0.00371 -4.2743
1575
scf: 5 -2959.6047 -2959.6026 -2959.6026 0.00132 -4.2725
1576
scf: 6 -2959.6047 -2959.6038 -2959.6038 0.00102 -4.2725
1577
scf: 7 -2959.6047 -2959.6043 -2959.6043 0.00006 -4.2715
1576
1578
1577
1579
SCF Convergence by dMax criterion
1578
max |DM_out - DM_in|: 0.00006698
1580
max |DM_out - DM_in|: 0.00006347
1579
1581
SCF cycle converged after 7 iterations
1580
1582
1581
1583
Using DM_out to compute the final energy and forces
1582
1584
1583
siesta: E_KS(eV) = -2959.6242
1585
siesta: E_KS(eV) = -2959.6047
1584
1586
1585
1587
siesta: Atomic forces (eV/Ang):
1586
1 0.000000 0.000000 0.000000
1588
1 -0.000000 -0.000001 -0.000000
1587
1589
2 -0.000000 0.000000 0.000000
1588
3 -0.304097 0.272089 0.589913
1589
4 0.304097 -0.272089 -0.589913
1590
5 0.952850 0.447774 -0.052948
1591
6 -0.717346 -0.658500 -0.403814
1592
7 0.137959 -0.123373 -0.267465
1593
8 -0.952850 -0.447774 0.052948
1594
9 0.717346 0.658500 0.403815
1595
10 -0.137958 0.123373 0.267465
1596
----------------------------------------
1597
Tot 0.000001 0.000000 0.000000
1598
----------------------------------------
1599
Max 0.952850
1600
Res 0.435339 sqrt( Sum f_i^2 / 3N )
1601
----------------------------------------
1602
Max 0.952850 constrained
1590
3 -0.304779 0.272729 0.591126
1591
4 0.304776 -0.272731 -0.591127
1592
5 0.982548 0.487912 -0.047790
1593
6 -0.752888 -0.693458 -0.397618
1594
7 0.143983 -0.128773 -0.279156
1595
8 -0.982548 -0.487913 0.047791
1596
9 0.752890 0.693461 0.397619
1597
10 -0.143984 0.128772 0.279156
1598
----------------------------------------
1599
Tot -0.000001 -0.000001 0.000000
1600
----------------------------------------
1601
Max 0.982548
1602
Res 0.450445 sqrt( Sum f_i^2 / 3N )
1603
----------------------------------------
1604
Max 0.982548 constrained
1603
1605
1604
Stress-tensor-Voigt (kbar): 150.53 160.46 176.96 -14.35 3.51 -10.68
1605
(Free)E + p*V (eV/cell) -2969.2818
1606
Target enthalpy (eV/cell) -2959.6242
1606
Stress-tensor-Voigt (kbar): 150.42 160.69 177.10 -14.70 3.18 -10.54
1607
(Free)E + p*V (eV/cell) -2969.2672
1608
Target enthalpy (eV/cell) -2959.6047
1607
1609
1608
1610
siesta: Stress tensor (static) (eV/Ang**3):
1609
0.093955 -0.008956 -0.006666
1610
-0.008956 0.100151 0.002188
1611
-0.006666 0.002188 0.110452
1611
0.093882 -0.009174 -0.006578
1612
-0.009174 0.100293 0.001984
1613
-0.006578 0.001984 0.110537
1612
1614
1613
siesta: Pressure (static): -162.65355731 kBar
1615
siesta: Pressure (static): -162.73627089 kBar
1614
1616
1615
1617
siesta: Stress tensor (total) (eV/Ang**3):
1616
0.093955 -0.008956 -0.006666
1617
-0.008956 0.100151 0.002188
1618
-0.006666 0.002188 0.110452
1618
0.093882 -0.009174 -0.006578
1619
-0.009174 0.100293 0.001984
1620
-0.006578 0.001984 0.110537
1619
1621
1620
siesta: Pressure (total): -162.65355731 kBar
1622
siesta: Pressure (total): -162.73627089 kBar
1621
1623
Volume before coercion: 95.0806
1622
1624
1623
1625
====================================
1625
1627
====================================
1626
1628
1627
1629
outcoor: Atomic coordinates (fractional):
1628
-0.00000000 -0.00000000 0.00000000 1 1 Mg
1630
-0.00000000 0.00000000 0.00000000 1 1 Mg
1629
1631
0.50000000 0.50000000 0.50000000 1 2 Mg
1630
0.25006360 0.25000004 0.24993622 2 3 C
1631
-0.25006360 -0.25000004 -0.24993622 2 4 C
1632
0.54302702 -0.05388665 0.24736271 3 5 O
1633
0.25263722 0.55388612 -0.04302643 3 6 O
1634
-0.04517592 0.25000036 0.54517621 3 7 O
1635
-0.54302702 0.05388665 -0.24736271 3 8 O
1636
-0.25263722 -0.55388612 0.04302643 3 9 O
1637
0.04517592 -0.25000036 -0.54517621 3 10 O
1632
0.24998703 0.25000001 0.25001283 2 3 C
1633
-0.24998703 -0.25000001 -0.25001282 2 4 C
1634
0.54302238 -0.05377302 0.24740667 3 5 O
1635
0.25259326 0.55377254 -0.04302184 3 6 O
1636
-0.04528355 0.25000034 0.54528380 3 7 O
1637
-0.54302238 0.05377301 -0.24740667 3 8 O
1638
-0.25259327 -0.55377255 0.04302184 3 9 O
1639
0.04528355 -0.25000035 -0.54528381 3 10 O
1638
1640
Kpoints in: 60 . Kpoints trimmed: 60
1639
1641
1640
1642
siesta: k-grid: Number of k-points = 60
1641
siesta: k-grid: Cutoff (effective) = 11.174 Ang
1643
siesta: k-grid: Cutoff (effective) = 11.173 Ang
1642
1644
siesta: k-grid: Supercell and displacements
1643
1645
siesta: k-grid: 5 -5 0 0.500
1644
1646
siesta: k-grid: 0 -5 5 0.000
1650
1652
superc: Number of atoms, orbitals, and projectors: 1000 3400 8000
1651
1653
1652
1654
outcell: Unit cell vectors (Ang):
1653
5.586701 -0.068793 -0.012860
1654
3.673977 4.239510 -0.061557
1655
3.546570 1.756640 3.943631
1655
5.586109 -0.069368 -0.014182
1656
3.673153 4.238622 -0.061572
1657
3.545084 1.756865 3.944042
1656
1658
1657
outcell: Cell vector modules (Ang) : 5.587139 5.610289 5.587143
1658
outcell: Cell angles (23,13,12) (deg): 49.7943 51.0068 49.7943
1659
outcell: Cell vector modules (Ang) : 5.586558 5.609079 5.586561
1660
outcell: Cell angles (23,13,12) (deg): 49.8006 51.0365 49.8005
1659
1661
outcell: Cell volume (Ang**3) : 95.1306
1660
1662
New_DM. Step: 9
1661
1663
Re-using DM from previous geometry...
1673
1675
1674
1676
InitMesh: MESH = 30 x 30 x 30 = 27000
1675
1677
InitMesh: (bp) = 15 x 15 x 15 = 3375
1676
InitMesh: Mesh cutoff (required, used) = 100.000 104.568 Ry
1678
InitMesh: Mesh cutoff (required, used) = 100.000 104.615 Ry
1677
1679
ExtMesh (bp) on 0 = 71 x 64 x 60 = 272640
1678
1680
New grid distribution: 2
1679
1681
1 9: 15 8: 15 1: 8
1699
1701
PhiOnMesh: nlist on node 0 = 9244
1700
1702
1701
1703
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1702
scf: 1 -2959.6961 -2959.2323 -2959.2323 0.02921 -4.3335
1703
scf: 2 -2959.7023 -2959.6838 -2959.6838 0.02579 -4.3093
1704
scf: 3 -2959.6956 -2959.6853 -2959.6853 0.01646 -4.3102
1705
scf: 4 -2959.6901 -2959.6868 -2959.6868 0.00334 -4.3107
1706
scf: 5 -2959.6899 -2959.6879 -2959.6879 0.00085 -4.3141
1704
scf: 1 -2959.6873 -2959.2682 -2959.2682 0.03013 -4.3338
1705
scf: 2 -2959.6923 -2959.6762 -2959.6762 0.02549 -4.3111
1706
scf: 3 -2959.6862 -2959.6774 -2959.6774 0.01617 -4.3139
1707
scf: 4 -2959.6816 -2959.6786 -2959.6786 0.00331 -4.3137
1708
scf: 5 -2959.6814 -2959.6797 -2959.6797 0.00091 -4.3167
1707
1709
1708
1710
SCF Convergence by dMax criterion
1709
max |DM_out - DM_in|: 0.00085336
1711
max |DM_out - DM_in|: 0.00091174
1710
1712
SCF cycle converged after 5 iterations
1711
1713
1712
1714
Using DM_out to compute the final energy and forces
1713
1715
1714
siesta: E_KS(eV) = -2959.6899
1716
siesta: E_KS(eV) = -2959.6814
1715
1717
1716
1718
siesta: Atomic forces (eV/Ang):
1717
1 0.000000 -0.000000 0.000000
1718
2 -0.000000 0.000000 0.000000
1719
3 -0.164781 0.147342 0.319404
1720
4 0.164781 -0.147342 -0.319404
1721
5 -0.044083 0.326406 -0.099246
1722
6 -0.007568 -0.280196 0.199459
1723
7 0.269310 -0.240928 -0.522247
1724
8 0.044083 -0.326406 0.099246
1725
9 0.007568 0.280196 -0.199459
1726
10 -0.269310 0.240928 0.522247
1727
----------------------------------------
1728
Tot 0.000000 -0.000000 -0.000000
1729
----------------------------------------
1730
Max 0.522247
1731
Res 0.229620 sqrt( Sum f_i^2 / 3N )
1732
----------------------------------------
1733
Max 0.522247 constrained
1719
1 -0.000000 -0.000000 -0.000000
1720
2 -0.000000 -0.000000 0.000000
1721
3 -0.165674 0.148240 0.321325
1722
4 0.165673 -0.148240 -0.321325
1723
5 -0.048349 0.261383 -0.069839
1724
6 -0.004424 -0.214180 0.172237
1725
7 0.275508 -0.246479 -0.534271
1726
8 0.048350 -0.261383 0.069839
1727
9 0.004425 0.214181 -0.172237
1728
10 -0.275509 0.246478 0.534271
1729
----------------------------------------
1730
Tot -0.000000 -0.000001 -0.000000
1731
----------------------------------------
1732
Max 0.534271
1733
Res 0.219980 sqrt( Sum f_i^2 / 3N )
1734
----------------------------------------
1735
Max 0.534271 constrained
1734
1736
1735
Stress-tensor-Voigt (kbar): 153.25 173.46 206.56 -22.31 13.12 -27.67
1736
(Free)E + p*V (eV/cell) -2970.2440
1737
Target enthalpy (eV/cell) -2959.6899
1737
Stress-tensor-Voigt (kbar): 153.25 168.37 205.67 -21.33 16.56 -28.78
1738
(Free)E + p*V (eV/cell) -2970.1174
1739
Target enthalpy (eV/cell) -2959.6814
1738
1740
1739
1741
siesta: Stress tensor (static) (eV/Ang**3):
1740
0.095647 -0.013954 -0.017256
1741
-0.013925 0.108261 0.008205
1742
-0.017269 0.008189 0.128920
1742
0.095653 -0.013343 -0.017950
1743
-0.013312 0.105087 0.010352
1744
-0.017964 0.010336 0.128367
1743
1745
1744
siesta: Pressure (static): -177.75229312 kBar
1746
siesta: Pressure (static): -175.76424257 kBar
1745
1747
1746
1748
siesta: Stress tensor (total) (eV/Ang**3):
1747
0.095647 -0.013954 -0.017256
1748
-0.013925 0.108261 0.008205
1749
-0.017269 0.008189 0.128920
1750
1751
siesta: Pressure (total): -177.75229312 kBar
1752
1753
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0210
1754
Volume before coercion: 95.0856
1749
0.095653 -0.013343 -0.017950
1750
-0.013312 0.105087 0.010352
1751
-0.017964 0.010336 0.128367
1752
1753
siesta: Pressure (total): -175.76424257 kBar
1754
1755
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0196
1756
Volume before coercion: 95.0843
1755
1757
1756
1758
====================================
1757
1759
Begin CG opt. move = 9
1758
1760
====================================
1759
1761
1760
1762
outcoor: Atomic coordinates (fractional):
1761
0.00000000 -0.00000000 0.00000000 1 1 Mg
1763
-0.00000000 -0.00000000 -0.00000000 1 1 Mg
1762
1764
0.50000000 0.50000000 0.50000000 1 2 Mg
1763
0.24908981 0.24999961 0.25090915 2 3 C
1764
-0.24908981 -0.24999961 -0.25090915 2 4 C
1765
0.54266045 -0.05259414 0.24734628 3 5 O
1766
0.25265374 0.55259357 -0.04265975 3 6 O
1767
-0.04351494 0.25000055 0.54351545 3 7 O
1768
-0.54266045 0.05259414 -0.24734628 3 8 O
1769
-0.25265374 -0.55259357 0.04265975 3 9 O
1770
0.04351494 -0.25000055 -0.54351545 3 10 O
1765
0.24902605 0.25000001 0.25097393 2 3 C
1766
-0.24902605 -0.25000001 -0.25097393 2 4 C
1767
0.54269975 -0.05281909 0.24740467 3 5 O
1768
0.25259533 0.55281855 -0.04269909 3 6 O
1769
-0.04366344 0.25000050 0.54366387 3 7 O
1770
-0.54269975 0.05281909 -0.24740467 3 8 O
1771
-0.25259532 -0.55281854 0.04269909 3 9 O
1772
0.04366343 -0.25000051 -0.54366388 3 10 O
1771
1773
Kpoints in: 60 . Kpoints trimmed: 60
1772
1774
1773
1775
siesta: k-grid: Number of k-points = 60
1774
siesta: k-grid: Cutoff (effective) = 11.197 Ang
1776
siesta: k-grid: Cutoff (effective) = 11.193 Ang
1775
1777
siesta: k-grid: Supercell and displacements
1776
1778
siesta: k-grid: 5 -5 0 0.500
1777
1779
siesta: k-grid: 0 -5 5 0.000
1783
1785
superc: Number of atoms, orbitals, and projectors: 1000 3400 8000
1784
1786
1785
1787
outcell: Unit cell vectors (Ang):
1786
5.598410 -0.058044 0.000553
1787
3.689795 4.248194 -0.057409
1788
3.566882 1.759690 3.940358
1788
5.596255 -0.059680 -0.001101
1789
3.687139 4.247538 -0.058474
1790
3.563822 1.758866 3.940463
1789
1791
1790
outcell: Cell vector modules (Ang) : 5.598711 5.627170 5.598712
1791
outcell: Cell angles (23,13,12) (deg): 49.6205 50.6640 49.6205
1792
outcell: Cell vector modules (Ang) : 5.596573 5.624944 5.596578
1793
outcell: Cell angles (23,13,12) (deg): 49.6534 50.7090 49.6534
1792
1794
outcell: Cell volume (Ang**3) : 95.1306
1793
1795
New_DM. Step: 10
1794
1796
Re-using DM from previous geometry...
1806
1808
1807
1809
InitMesh: MESH = 30 x 30 x 30 = 27000
1808
1810
InitMesh: (bp) = 15 x 15 x 15 = 3375
1809
InitMesh: Mesh cutoff (required, used) = 100.000 103.790 Ry
1811
InitMesh: Mesh cutoff (required, used) = 100.000 103.915 Ry
1810
1812
ExtMesh (bp) on 0 = 71 x 64 x 60 = 272640
1811
1813
New grid distribution: 2
1812
1814
1 9: 15 8: 15 1: 8
1829
1831
Setting up quadratic distribution...
1830
1832
ExtMesh (bp) on 0 = 63 x 64 x 64 = 258048
1831
1833
PhiOnMesh: Number of (b)points on node 0 = 448
1832
PhiOnMesh: nlist on node 0 = 9235
1834
PhiOnMesh: nlist on node 0 = 9237
1833
1835
1834
1836
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1835
scf: 1 -2959.7248 -2960.1575 -2960.1575 0.02020 -4.1665
1836
scf: 2 -2959.7550 -2959.7004 -2959.7004 0.03645 -4.2380
1837
scf: 3 -2959.7314 -2959.7044 -2959.7044 0.02186 -4.2237
1838
scf: 4 -2959.7163 -2959.7076 -2959.7076 0.00435 -4.2000
1839
scf: 5 -2959.7159 -2959.7108 -2959.7108 0.00133 -4.1972
1840
scf: 6 -2959.7159 -2959.7114 -2959.7114 0.00116 -4.1971
1841
scf: 7 -2959.7159 -2959.7150 -2959.7150 0.00004 -4.1961
1837
scf: 1 -2959.7150 -2960.0939 -2960.0939 0.01785 -4.1778
1838
scf: 2 -2959.7460 -2959.6912 -2959.6912 0.03914 -4.2458
1839
scf: 3 -2959.7219 -2959.6953 -2959.6953 0.02295 -4.2314
1840
scf: 4 -2959.7068 -2959.6983 -2959.6983 0.00387 -4.2082
1841
scf: 5 -2959.7065 -2959.7015 -2959.7015 0.00139 -4.2059
1842
scf: 6 -2959.7065 -2959.7022 -2959.7022 0.00111 -4.2055
1843
scf: 7 -2959.7065 -2959.7056 -2959.7056 0.00004 -4.2047
1842
1844
1843
1845
SCF Convergence by dMax criterion
1844
max |DM_out - DM_in|: 0.00004411
1846
max |DM_out - DM_in|: 0.00004436
1845
1847
SCF cycle converged after 7 iterations
1846
1848
1847
1849
Using DM_out to compute the final energy and forces
1848
1850
1849
siesta: E_KS(eV) = -2959.7159
1851
siesta: E_KS(eV) = -2959.7065
1850
1852
1851
1853
siesta: Atomic forces (eV/Ang):
1852
1 0.000000 0.000000 0.000000
1854
1 -0.000000 0.000000 -0.000000
1853
1855
2 -0.000000 0.000000 -0.000000
1854
3 0.056363 -0.050312 -0.109074
1855
4 -0.056362 0.050312 0.109074
1856
5 -0.049522 0.044892 -0.108508
1857
6 0.092884 -0.083812 0.024303
1858
7 -0.028973 0.025963 0.056203
1859
8 0.049521 -0.044892 0.108509
1860
9 -0.092883 0.083812 -0.024303
1861
10 0.028973 -0.025963 -0.056203
1862
----------------------------------------
1863
Tot 0.000001 0.000000 -0.000000
1864
----------------------------------------
1865
Max 0.109074
1866
Res 0.060422 sqrt( Sum f_i^2 / 3N )
1867
----------------------------------------
1868
Max 0.109074 constrained
1856
3 0.053683 -0.048026 -0.104078
1857
4 -0.053683 0.048026 0.104078
1858
5 -0.044752 0.068039 -0.105076
1859
6 0.080045 -0.099657 0.036656
1860
7 0.009811 -0.008713 -0.018952
1861
8 0.044752 -0.068039 0.105076
1862
9 -0.080046 0.099656 -0.036657
1863
10 -0.009812 0.008712 0.018952
1864
----------------------------------------
1865
Tot -0.000003 -0.000002 -0.000001
1866
----------------------------------------
1867
Max 0.105076
1868
Res 0.058826 sqrt( Sum f_i^2 / 3N )
1869
----------------------------------------
1870
Max 0.105076 constrained
1869
1871
1870
Stress-tensor-Voigt (kbar): 151.00 159.34 175.05 -10.45 6.08 -12.30
1871
(Free)E + p*V (eV/cell) -2969.3226
1872
Target enthalpy (eV/cell) -2959.7159
1872
Stress-tensor-Voigt (kbar): 151.26 161.08 179.00 -12.09 6.86 -14.12
1873
(Free)E + p*V (eV/cell) -2969.4310
1874
Target enthalpy (eV/cell) -2959.7065
1873
1875
1874
1876
siesta: Stress tensor (static) (eV/Ang**3):
1875
0.094246 -0.006524 -0.007678
1876
-0.006523 0.099450 0.003798
1877
-0.007678 0.003798 0.109258
1877
0.094405 -0.007544 -0.008812
1878
-0.007544 0.100538 0.004279
1879
-0.008812 0.004279 0.111723
1878
1880
1879
siesta: Pressure (static): -161.79670651 kBar
1881
siesta: Pressure (static): -163.77959382 kBar
1880
1882
1881
1883
siesta: Stress tensor (total) (eV/Ang**3):
1882
0.094246 -0.006524 -0.007678
1883
-0.006523 0.099450 0.003798
1884
-0.007678 0.003798 0.109258
1884
0.094405 -0.007544 -0.008812
1885
-0.007544 0.100538 0.004279
1886
-0.008812 0.004279 0.111723
1885
1887
1886
siesta: Pressure (total): -161.79670651 kBar
1887
Volume before coercion: 95.0872
1888
siesta: Pressure (total): -163.77959382 kBar
1889
Volume before coercion: 95.0844
1888
1890
1889
1891
====================================
1890
1892
Begin CG opt. move = 10
1891
1893
====================================
1892
1894
1893
1895
outcoor: Atomic coordinates (fractional):
1894
0.00000000 -0.00000000 0.00000000 1 1 Mg
1896
-0.00000000 -0.00000000 -0.00000000 1 1 Mg
1895
1897
0.50000000 0.50000000 0.50000000 1 2 Mg
1896
0.24753173 0.24999891 0.25246586 2 3 C
1897
-0.24753173 -0.24999891 -0.25246585 2 4 C
1898
0.54207394 -0.05052612 0.24731999 3 5 O
1899
0.25268017 0.55052550 -0.04207307 3 6 O
1900
-0.04085737 0.25000085 0.54085824 3 7 O
1901
-0.54207395 0.05052612 -0.24731999 3 8 O
1902
-0.25268017 -0.55052550 0.04207307 3 9 O
1903
0.04085738 -0.25000085 -0.54085824 3 10 O
1904
Kpoints in: 100 . Kpoints trimmed: 62
1898
0.24748848 0.25000001 0.25251169 2 3 C
1899
-0.24748849 -0.25000002 -0.25251170 2 4 C
1900
0.54218354 -0.05129282 0.24740148 3 5 O
1901
0.25259863 0.55129215 -0.04218268 3 6 O
1902
-0.04107126 0.25000075 0.54107199 3 7 O
1903
-0.54218354 0.05129282 -0.24740148 3 8 O
1904
-0.25259861 -0.55129213 0.04218269 3 9 O
1905
0.04107125 -0.25000077 -0.54107200 3 10 O
1906
Kpoints in: 60 . Kpoints trimmed: 60
1905
1907
1906
siesta: k-grid: Number of k-points = 62
1907
siesta: k-grid: Cutoff (effective) = 11.235 Ang
1908
siesta: k-grid: Number of k-points = 60
1909
siesta: k-grid: Cutoff (effective) = 11.226 Ang
1908
1910
siesta: k-grid: Supercell and displacements
1909
1911
siesta: k-grid: 5 -5 0 0.500
1910
1912
siesta: k-grid: 0 -5 5 0.000
1911
siesta: k-grid: 0 0 4 0.000
1913
siesta: k-grid: 4 0 0 0.000
1912
1914
Naive supercell factors: 4 4 4
1913
1915
Auxiliary supercell needs to be larger than naive one...
1914
1916
1916
1918
superc: Number of atoms, orbitals, and projectors: 1000 3400 8000
1917
1919
1918
1920
outcell: Unit cell vectors (Ang):
1919
5.617269 -0.040847 0.022014
1920
3.715186 4.262183 -0.050774
1921
3.599459 1.764609 3.935209
1921
5.612604 -0.044179 0.019828
1922
3.709592 4.261892 -0.053519
1923
3.593875 1.762104 3.934817
1922
1924
1923
outcell: Cell vector modules (Ang) : 5.617460 5.654325 5.617457
1924
outcell: Cell angles (23,13,12) (deg): 49.3443 50.1185 49.3442
1925
outcell: Cell vector modules (Ang) : 5.612813 5.650456 5.612819
1926
outcell: Cell angles (23,13,12) (deg): 49.4194 50.1874 49.4194
1925
1927
outcell: Cell volume (Ang**3) : 95.1306
1926
1928
New_DM. Step: 11
1927
1929
Re-using DM from previous geometry...
1939
1941
1940
1942
InitMesh: MESH = 30 x 30 x 30 = 27000
1941
1943
InitMesh: (bp) = 15 x 15 x 15 = 3375
1942
InitMesh: Mesh cutoff (required, used) = 100.000 102.559 Ry
1944
InitMesh: Mesh cutoff (required, used) = 100.000 102.806 Ry
1943
1945
ExtMesh (bp) on 0 = 71 x 64 x 60 = 272640
1944
1946
New grid distribution: 2
1945
1947
1 9: 15 8: 15 1: 8
1962
1964
Setting up quadratic distribution...
1963
1965
ExtMesh (bp) on 0 = 63 x 64 x 64 = 258048
1964
1966
PhiOnMesh: Number of (b)points on node 0 = 448
1965
PhiOnMesh: nlist on node 0 = 9224
1967
PhiOnMesh: nlist on node 0 = 9236
1966
1968
1967
1969
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1968
scf: 1 -2959.7018 -2960.4281 -2960.4281 0.03168 -3.9280
1969
scf: 2 -2959.7543 -2959.6527 -2959.6527 0.04703 -4.0723
1970
scf: 3 -2959.7119 -2959.6602 -2959.6602 0.02994 -4.0445
1971
scf: 4 -2959.6834 -2959.6666 -2959.6666 0.00609 -3.9975
1972
scf: 5 -2959.6826 -2959.6726 -2959.6726 0.00221 -3.9922
1973
scf: 6 -2959.6826 -2959.6740 -2959.6740 0.00176 -3.9919
1974
scf: 7 -2959.6826 -2959.6808 -2959.6808 0.00007 -3.9901
1970
scf: 1 -2959.7000 -2960.3380 -2960.3380 0.02794 -3.9347
1971
scf: 2 -2959.7551 -2959.6522 -2959.6522 0.05136 -4.0784
1972
scf: 3 -2959.7109 -2959.6598 -2959.6598 0.03031 -4.0485
1973
scf: 4 -2959.6823 -2959.6659 -2959.6659 0.00585 -3.9994
1974
scf: 5 -2959.6817 -2959.6716 -2959.6716 0.00245 -3.9954
1975
scf: 6 -2959.6817 -2959.6735 -2959.6735 0.00166 -3.9946
1976
scf: 7 -2959.6817 -2959.6800 -2959.6800 0.00007 -3.9932
1975
1977
1976
1978
SCF Convergence by dMax criterion
1977
max |DM_out - DM_in|: 0.00007161
1979
max |DM_out - DM_in|: 0.00007411
1978
1980
SCF cycle converged after 7 iterations
1979
1981
1980
1982
Using DM_out to compute the final energy and forces
1981
1983
1982
siesta: E_KS(eV) = -2959.6826
1984
siesta: E_KS(eV) = -2959.6817
1983
1985
1984
1986
siesta: Atomic forces (eV/Ang):
1985
1 -0.000000 -0.000000 -0.000000
1986
2 0.000000 0.000000 0.000000
1987
3 0.480827 -0.429915 -0.931947
1988
4 -0.480828 0.429914 0.931947
1989
5 -0.051704 -0.337099 -0.155157
1990
6 0.249616 0.159715 -0.229014
1991
7 -0.568143 0.508409 1.101830
1992
8 0.051705 0.337099 0.155158
1993
9 -0.249616 -0.159713 0.229014
1994
10 0.568143 -0.508409 -1.101830
1995
----------------------------------------
1996
Tot 0.000000 0.000000 0.000001
1997
----------------------------------------
1998
Max 1.101830
1999
Res 0.473321 sqrt( Sum f_i^2 / 3N )
2000
----------------------------------------
2001
Max 1.101830 constrained
1987
1 -0.000000 0.000000 0.000000
1988
2 -0.000000 0.000000 -0.000000
1989
3 0.477573 -0.427298 -0.926147
1990
4 -0.477571 0.427299 0.926146
1991
5 -0.068483 -0.173396 -0.125363
1992
6 0.187055 0.067225 -0.104601
1993
7 -0.529000 0.473450 1.026063
1994
8 0.068481 0.173394 0.125364
1995
9 -0.187058 -0.067228 0.104600
1996
10 0.528996 -0.473453 -1.026064
1997
----------------------------------------
1998
Tot -0.000007 -0.000006 -0.000002
1999
----------------------------------------
2000
Max 1.026064
2001
Res 0.441673 sqrt( Sum f_i^2 / 3N )
2002
----------------------------------------
2003
Max 1.026064 constrained
2002
2004
2003
Stress-tensor-Voigt (kbar): 147.33 143.07 124.66 8.23 -9.59 13.86
2004
(Free)E + p*V (eV/cell) -2967.8973
2005
Target enthalpy (eV/cell) -2959.6826
2005
Stress-tensor-Voigt (kbar): 147.10 149.53 133.63 4.04 -9.71 10.06
2006
(Free)E + p*V (eV/cell) -2968.1972
2007
Target enthalpy (eV/cell) -2959.6817
2006
2008
2007
2009
siesta: Stress tensor (static) (eV/Ang**3):
2008
0.091954 0.005134 0.008649
2009
0.005134 0.089297 -0.005987
2010
0.008649 -0.005987 0.077804
2010
0.091813 0.002523 0.006282
2011
0.002523 0.093325 -0.006060
2012
0.006282 -0.006060 0.083405
2011
2013
2012
siesta: Pressure (static): -138.35196332 kBar
2014
siesta: Pressure (static): -143.41921763 kBar
2013
2015
2014
2016
siesta: Stress tensor (total) (eV/Ang**3):
2015
0.091954 0.005134 0.008649
2016
0.005134 0.089297 -0.005987
2017
0.008649 -0.005987 0.077804
2017
0.091813 0.002523 0.006282
2018
0.002523 0.093325 -0.006060
2019
0.006282 -0.006060 0.083405
2018
2020
2019
siesta: Pressure (total): -138.35196332 kBar
2020
Volume before coercion: 95.0861
2021
siesta: Pressure (total): -143.41921763 kBar
2022
Volume before coercion: 95.0848
2021
2023
2022
2024
outcoor: Final (unrelaxed) atomic coordinates (fractional):
2023
0.00000000 -0.00000000 0.00000000 1 1 Mg
2025
-0.00000000 -0.00000000 -0.00000000 1 1 Mg
2024
2026
0.50000000 0.50000000 0.50000000 1 2 Mg
2025
0.24753173 0.24999891 0.25246586 2 3 C
2026
-0.24753173 -0.24999891 -0.25246585 2 4 C
2027
0.54207394 -0.05052612 0.24731999 3 5 O
2028
0.25268017 0.55052550 -0.04207307 3 6 O
2029
-0.04085737 0.25000085 0.54085824 3 7 O
2030
-0.54207395 0.05052612 -0.24731999 3 8 O
2031
-0.25268017 -0.55052550 0.04207307 3 9 O
2032
0.04085738 -0.25000085 -0.54085824 3 10 O
2027
0.24748848 0.25000001 0.25251169 2 3 C
2028
-0.24748849 -0.25000002 -0.25251170 2 4 C
2029
0.54218354 -0.05129282 0.24740148 3 5 O
2030
0.25259863 0.55129215 -0.04218268 3 6 O
2031
-0.04107126 0.25000075 0.54107199 3 7 O
2032
-0.54218354 0.05129282 -0.24740148 3 8 O
2033
-0.25259861 -0.55129213 0.04218269 3 9 O
2034
0.04107125 -0.25000077 -0.54107200 3 10 O
2033
2035
2034
2036
outcell: Unit cell vectors (Ang):
2035
5.617269 -0.040847 0.022014
2036
3.715186 4.262183 -0.050774
2037
3.599459 1.764609 3.935209
2037
5.612604 -0.044179 0.019828
2038
3.709592 4.261892 -0.053519
2039
3.593875 1.762104 3.934817
2038
2040
2039
outcell: Cell vector modules (Ang) : 5.617460 5.654325 5.617457
2040
outcell: Cell angles (23,13,12) (deg): 49.3443 50.1185 49.3442
2041
outcell: Cell vector modules (Ang) : 5.612813 5.650456 5.612819
2042
outcell: Cell angles (23,13,12) (deg): 49.4194 50.1874 49.4194
2041
2043
outcell: Cell volume (Ang**3) : 95.1306
2042
2044
2043
2045
siesta: Program's energy decomposition (eV):
2044
siesta: Ebs = -596.385502
2046
siesta: Ebs = -595.955047
2045
2047
siesta: Eions = 5228.674091
2046
siesta: Ena = 1099.216488
2047
siesta: Ekin = 2242.808420
2048
siesta: Enl = -348.434584
2049
siesta: DEna = -35.194027
2050
siesta: DUscf = 6.536390
2048
siesta: Ena = 1099.369551
2049
siesta: Ekin = 2242.062186
2050
siesta: Enl = -348.119659
2051
siesta: DEna = -35.066556
2052
siesta: DUscf = 6.521281
2051
2053
siesta: DUext = 0.000000
2052
siesta: Exc = -695.941192
2054
siesta: Exc = -695.774396
2053
2055
siesta: eta*DQ = 0.000000
2054
2056
siesta: Emadel = 0.000000
2055
2057
siesta: Emeta = 0.000000
2056
2058
siesta: Emolmec = 0.000000
2057
2059
siesta: Ekinion = 0.000000
2058
siesta: Eharris = -2959.682597
2059
siesta: Etot = -2959.682596
2060
siesta: FreeEng = -2959.682596
2060
siesta: Eharris = -2959.681683
2061
siesta: Etot = -2959.681683
2062
siesta: FreeEng = -2959.681683
2061
2063
2062
2064
siesta: Final energy (eV):
2063
siesta: Band Struct. = -596.385502
2064
siesta: Kinetic = 2242.808420
2065
siesta: Hartree = 951.956660
2065
siesta: Band Struct. = -595.955047
2066
siesta: Kinetic = 2242.062186
2067
siesta: Hartree = 949.975806
2066
2068
siesta: Ext. field = 0.000000
2067
siesta: Exch.-corr. = -695.941192
2068
siesta: Ion-electron = -3831.188190
2069
siesta: Ion-ion = -1627.318293
2069
siesta: Exch.-corr. = -695.774396
2070
siesta: Ion-electron = -3826.268852
2071
siesta: Ion-ion = -1629.676428
2070
2072
siesta: Ekinion = 0.000000
2071
siesta: Total = -2959.682596
2073
siesta: Total = -2959.681683
2072
2074
2073
2075
siesta: Atomic forces (eV/Ang):
2074
siesta: 1 -0.000000 -0.000000 -0.000000
2075
siesta: 2 0.000000 0.000000 0.000000
2076
siesta: 3 0.480827 -0.429915 -0.931947
2077
siesta: 4 -0.480828 0.429914 0.931947
2078
siesta: 5 -0.051704 -0.337099 -0.155157
2079
siesta: 6 0.249616 0.159715 -0.229014
2080
siesta: 7 -0.568143 0.508409 1.101830
2081
siesta: 8 0.051705 0.337099 0.155158
2082
siesta: 9 -0.249616 -0.159713 0.229014
2083
siesta: 10 0.568143 -0.508409 -1.101830
2076
siesta: 1 -0.000000 0.000000 0.000000
2077
siesta: 2 -0.000000 0.000000 -0.000000
2078
siesta: 3 0.477573 -0.427298 -0.926147
2079
siesta: 4 -0.477571 0.427299 0.926146
2080
siesta: 5 -0.068483 -0.173396 -0.125363
2081
siesta: 6 0.187055 0.067225 -0.104601
2082
siesta: 7 -0.529000 0.473450 1.026063
2083
siesta: 8 0.068481 0.173394 0.125364
2084
siesta: 9 -0.187058 -0.067228 0.104600
2085
siesta: 10 0.528996 -0.473453 -1.026064
2084
2086
siesta: ----------------------------------------
2085
siesta: Tot 0.000000 0.000000 0.000001
2087
siesta: Tot -0.000007 -0.000006 -0.000002
2086
2088
2087
2089
siesta: Stress tensor (static) (eV/Ang**3):
2088
siesta: 0.091954 0.005134 0.008649
2089
siesta: 0.005134 0.089297 -0.005987
2090
siesta: 0.008649 -0.005987 0.077804
2090
siesta: 0.091813 0.002523 0.006282
2091
siesta: 0.002523 0.093325 -0.006060
2092
siesta: 0.006282 -0.006060 0.083405
2091
2093
2092
2094
siesta: Constrained stress tensor (static) (eV/Ang**3):
2093
siesta: 0.091954 0.005134 0.008649
2094
siesta: 0.005134 0.089297 -0.005987
2095
siesta: 0.008649 -0.005987 0.077804
2095
siesta: 0.091813 0.002523 0.006282
2096
siesta: 0.002523 0.093325 -0.006060
2097
siesta: 0.006282 -0.006060 0.083405
2096
2098
2097
2099
siesta: Cell volume = 95.130619 Ang**3
2098
2100
2099
2101
siesta: Pressure (static):
2100
2102
siesta: Solid Molecule Units
2101
siesta: -0.00094048 -0.00114347 Ry/Bohr**3
2102
siesta: -0.08635157 -0.10498943 eV/Ang**3
2103
siesta: -138.35196332 -168.21343401 kBar
2104
(Free)E+ p_basis*V_orbitals = -2958.488299
2105
(Free)Eharris+ p_basis*V_orbitals = -2958.488300
2106
>> End of run: 2-JUL-2017 11:49:21
2103
siesta: -0.00097492 -0.00113474 Ry/Bohr**3
2104
siesta: -0.08951427 -0.10418825 eV/Ang**3
2105
siesta: -143.41921763 -166.92978475 kBar
2106
(Free)E+ p_basis*V_orbitals = -2958.487386
2107
(Free)Eharris+ p_basis*V_orbitals = -2958.487386
2108
>> End of run: 10-JUN-2018 20:58:44
2107
2109
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1