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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/md_npr.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 11:56:25
10
>> Start of run: 10-JUN-2018 21:50:01
10
11
11
12
***********************
12
13
* WELCOME TO SIESTA *
15
16
reinit: Reading from standard input
16
17
************************** Dump of input data file ****************************
17
18
#
18
# MgCO3 in primitive cell. SZ. Nose-Parrinello-Rahman. Harris
19
# MgCO3 in primitive cell. SZ. Nose-Parrinello-Rahman.
19
20
#
20
SystemName MgCo3 R-3c Harris -- SZ, 50 R -- NPR at 10 Gpa, 500K
21
SystemName MgCo3 R-3c -- SZ, 50 R -- NPR at 10 Gpa, 500K
21
22
SystemLabel md_npr
22
23
NumberOfSpecies 3
23
24
NumberOfAtoms 10
59
60
MaxSCFIterations 20
60
61
WriteCoorStep .true.
61
62
WriteForces .true.
62
HarrisFunctional T
63
63
WriteMDHistory .true.
64
64
MD.UseSaveXV T
65
65
MD.TypeOfRun NoseParrinelloRahman
72
72
************************** End of input data file *****************************
73
73
74
74
reinit: -----------------------------------------------------------------------
75
reinit: System Name: MgCo3 R-3c Harris -- SZ, 50 R -- NPR at 10 Gpa, 500K
75
reinit: System Name: MgCo3 R-3c -- SZ, 50 R -- NPR at 10 Gpa, 500K
76
76
reinit: -----------------------------------------------------------------------
77
77
reinit: System Label: md_npr
78
78
reinit: -----------------------------------------------------------------------
467
467
redata: Number of Atomic Species = 3
468
468
redata: Charge density info will appear in .RHO file
469
469
redata: Write Mulliken Pop. = NO
470
redata: Mesh Cutoff = 50.0000 Ry
470
redata: Matel table size (NRTAB) = 1024
471
redata: Mesh Cutoff = 50.0000 Ry
471
472
redata: Net charge of the system = 0.0000 |e|
472
473
redata: Min. number of SCF Iter = 0
473
474
redata: Max. number of SCF Iter = 20
545
546
outcell: Cell vector modules (Ang) : 5.677830 5.677830 5.677830
546
547
outcell: Cell angles (23,13,12) (deg): 48.1790 48.1790 48.1790
547
548
outcell: Cell volume (Ang**3) : 93.1663
548
Folding of H and S is implicitly performed
549
Gamma-point calculation with interaction between periodic images
550
Some features might not work optimally:
551
e.g. DM initialization from atomic data
549
552
New_DM. Step: 1
550
553
Initializing Density Matrix...
551
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.58964258
552
554
New grid distribution: 1
553
555
1 1: 12 1: 6 1: 3
554
556
2 1: 12 1: 6 4: 6
589
591
stepf: Fermi-Dirac step function
590
592
591
593
siesta: Program's energy decomposition (eV):
592
siesta: Ebs = -718.671408
594
siesta: Ebs = -692.463260
593
595
siesta: Eions = 5228.674091
594
siesta: Ena = 1092.429444
595
siesta: Ekin = 2069.792750
596
siesta: Enl = -254.036133
597
siesta: DEna = 15.961139
598
siesta: DUscf = 0.158223
596
siesta: Ena = 1092.439512
597
siesta: Ekin = 2093.980631
598
siesta: Enl = -258.689349
599
siesta: DEna = 0.303225
600
siesta: DUscf = 0.115005
599
601
siesta: DUext = 0.000000
600
siesta: Exc = -679.402766
602
siesta: Exc = -684.483412
601
603
siesta: eta*DQ = 0.000000
602
604
siesta: Emadel = 0.000000
603
605
siesta: Emeta = 0.000000
604
606
siesta: Emolmec = 0.000000
605
607
siesta: Ekinion = 0.000000
606
siesta: Eharris = -2966.596231
607
siesta: Etot = -2983.771434
608
siesta: FreeEng = -2983.771434
609
610
siesta: Eharris(eV) = -2966.596231
611
612
613
siesta: Eharris(eV) = -2966.596231
614
608
siesta: Eharris = -2965.613904
609
siesta: Etot = -2985.008478
610
siesta: FreeEng = -2985.008478
611
612
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
613
scf: 1 -2965.6139 -2985.0085 -2985.0085 1.59734 -2.6239
615
614
Broyden: No of relevant DM elements: 1156
616
615
maxit for broyden: 4
617
616
cycle on maxit: T
618
617
variable weight: T
619
618
initial alpha: 0.10000000000000001
620
timer: Routine,Calls,Time,% = IterSCF 1 0.016 2.57
621
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
622
Geom step, scf iteration, dmax: 1 1 1.795009
619
timer: Routine,Calls,Time,% = IterSCF 1 0.015 2.82
620
scf: 2 -3034.8615 -2942.4056 -2942.4056 1.74077 2.5254
621
scf: 3 -3008.8838 -2950.1614 -2950.1614 1.39570 1.6847
622
scf: 4 -2970.1984 -2926.9498 -2926.9498 0.79936 -0.3983
623
scf: 5 -2963.8740 -2932.1853 -2932.1853 0.65349 -1.7564
624
scf: 6 -2957.8356 -2940.0379 -2940.0379 0.33291 -2.8692
625
scf: 7 -2956.5949 -2943.5908 -2943.5908 0.20439 -2.8864
626
scf: 8 -2955.8851 -2948.0468 -2948.0468 0.13501 -2.9048
627
scf: 9 -2955.5737 -2954.5717 -2954.5717 0.14644 -2.9092
628
scf: 10 -2955.5160 -2954.4544 -2954.4544 0.08357 -2.9445
629
scf: 11 -2955.4942 -2954.7307 -2954.7307 0.02791 -2.9643
630
scf: 12 -2955.4916 -2955.1681 -2955.1681 0.00932 -2.9947
631
scf: 13 -2955.4912 -2955.3501 -2955.3501 0.01234 -2.9989
632
scf: 14 -2955.4907 -2955.4516 -2955.4516 0.00134 -3.0032
633
scf: 15 -2955.4907 -2955.4583 -2955.4583 0.00148 -3.0042
634
scf: 16 -2955.4907 -2955.4899 -2955.4899 0.00091 -3.0050
635
636
SCF Convergence by dMax criterion
637
max |DM_out - DM_in|: 0.00091414
638
SCF cycle converged after 16 iterations
623
639
624
640
Using DM_out to compute the final energy and forces
625
641
626
siesta: E_KS - E_eggbox = -2945.6640
642
siesta: E_KS(eV) = -2955.4907
643
644
siesta: E_KS - E_eggbox = -2955.4907
627
645
628
646
siesta: Atomic forces (eV/Ang):
629
1 0.000000 -0.000000 0.000000
630
2 -0.000000 0.000000 0.000000
631
3 -0.000001 0.000001 -0.000001
632
4 0.000001 -0.000001 0.000001
633
5 2.998821 -6.707248 -0.000000
634
6 0.000000 4.024012 -6.147148
635
7 -2.998820 2.683234 6.147148
636
8 -2.998821 6.707248 0.000000
637
9 -0.000000 -4.024012 6.147148
638
10 2.998820 -2.683234 -6.147148
639
----------------------------------------
640
Tot -0.000000 -0.000000 -0.000000
641
----------------------------------------
642
Max 6.707248
643
Res 3.285730 sqrt( Sum f_i^2 / 3N )
644
----------------------------------------
645
Max 6.707248 constrained
647
1 -0.000127 -0.000414 -0.001003
648
2 0.000582 -0.000485 0.000902
649
3 0.001763 -0.000823 -0.004860
650
4 0.000767 -0.004545 0.004745
651
5 3.357256 -7.510395 0.000882
652
6 -0.000194 4.505678 -6.881229
653
7 -3.359178 3.005696 6.886207
654
8 -3.360978 7.518684 -0.000529
655
9 -0.000074 -4.506590 6.885063
656
10 3.360061 -3.006593 -6.890115
657
----------------------------------------
658
Tot -0.000123 0.000212 0.000064
659
----------------------------------------
660
Max 7.518684
661
Res 3.680631 sqrt( Sum f_i^2 / 3N )
662
----------------------------------------
663
Max 7.518684 constrained
646
664
647
Stress-tensor-Voigt (kbar): 718.92 461.37 422.95 144.10 40.04 94.00
648
(Free)E + p*V (eV/cell) -2976.7397
649
Target enthalpy (eV/cell) -2939.8491
665
Stress-tensor-Voigt (kbar): 162.07 -277.57 -341.92 245.84 69.70 160.62
666
(Free)E + p*V (eV/cell) -2946.6245
667
Target enthalpy (eV/cell) -2949.6758
650
668
651
669
siesta: Stress tensor (static) (eV/Ang**3):
652
0.449996 0.089162 0.058367
653
0.089162 0.290438 0.026096
654
0.058367 0.026096 0.267656
670
0.102440 0.152665 0.099948
671
0.152660 -0.170768 0.044610
672
0.099947 0.044609 -0.209728
655
673
656
siesta: Pressure (static): -538.38538878 kBar
674
siesta: Pressure (static): 148.49995494 kBar
657
675
658
676
siesta: Stress tensor (total) (eV/Ang**3):
659
0.448710 0.089938 0.058672
660
0.089938 0.287963 0.024988
661
0.058672 0.024988 0.263979
662
663
siesta: Pressure (total): -534.41317504 kBar
664
665
siesta: Temp_ion = 300.018 K
677
0.101155 0.153441 0.100254
678
0.153437 -0.173243 0.043502
679
0.100253 0.043501 -0.213406
680
681
siesta: Pressure (total): 152.47216868 kBar
682
683
siesta: Temp_ion = 299.998 K
666
684
667
685
====================================
668
686
Begin MD step = 2
669
687
====================================
670
688
671
689
outcoor: Atomic coordinates (fractional):
672
0.00042897 -0.00046577 0.00007973 1 1 Mg
673
0.49990385 0.50009200 0.49996813 1 2 Mg
674
0.25034373 0.24992701 0.24971169 2 3 C
675
-0.25037729 -0.24993316 -0.24959317 2 4 C
676
0.52728513 -0.02704558 0.24960725 3 5 O
677
0.24932700 0.52737004 -0.02666610 3 6 O
678
-0.02759875 0.25028246 0.52746845 3 7 O
679
-0.52729063 0.02732066 -0.25037893 3 8 O
680
-0.24961137 -0.52747813 0.02710294 3 9 O
681
0.02740812 -0.24987695 -0.52729528 3 10 O
690
0.00042894 -0.00046573 0.00007972 1 1 Mg
691
0.49990386 0.50009199 0.49996813 1 2 Mg
692
0.25034374 0.24992703 0.24971166 2 3 C
693
-0.25037724 -0.24993322 -0.24959316 2 4 C
694
0.52729025 -0.02705073 0.24960728 3 5 O
695
0.24932705 0.52737515 -0.02667126 3 6 O
696
-0.02760387 0.25028244 0.52747358 3 7 O
697
-0.52729582 0.02732583 -0.25037891 3 8 O
698
-0.24961140 -0.52748325 0.02710809 3 9 O
699
0.02741328 -0.24987695 -0.52730045 3 10 O
682
700
683
701
outcell: Unit cell vectors (Ang):
684
5.677710 0.000072 0.000047
685
3.785983 4.231160 0.000048
686
3.785983 1.692720 3.877812
702
5.677840 -0.000069 -0.000046
703
3.785964 4.231352 -0.000045
704
3.785965 1.692712 3.878024
687
705
688
outcell: Cell vector modules (Ang) : 5.677710 5.677709 5.677710
689
outcell: Cell angles (23,13,12) (deg): 48.1775 48.1775 48.1775
690
outcell: Cell volume (Ang**3) : 93.1559
691
Folding of H and S is implicitly performed
706
outcell: Cell vector modules (Ang) : 5.677840 5.677840 5.677840
707
outcell: Cell angles (23,13,12) (deg): 48.1804 48.1804 48.1804
708
outcell: Cell volume (Ang**3) : 93.1712
709
Gamma-point calculation with interaction between periodic images
710
Some features might not work optimally:
711
e.g. DM initialization from atomic data
692
712
New_DM. Step: 2
693
Initializing Density Matrix...
694
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.58990566
713
Re-using DM from previous geometry...
714
Re-using DM without extrapolation for lack of history
715
Density Matrix sparsity pattern changed.
695
716
New grid distribution: 1
696
717
1 1: 12 1: 6 1: 3
697
718
2 1: 12 1: 6 4: 6
704
725
705
726
InitMesh: MESH = 24 x 24 x 24 = 13824
706
727
InitMesh: (bp) = 12 x 12 x 12 = 1728
707
InitMesh: Mesh cutoff (required, used) = 50.000 63.484 Ry
728
InitMesh: Mesh cutoff (required, used) = 50.000 63.483 Ry
708
729
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
709
730
New grid distribution: 2
710
731
1 6: 12 1: 6 1: 6
727
748
Setting up quadratic distribution...
728
749
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
729
750
PhiOnMesh: Number of (b)points on node 0 = 252
730
PhiOnMesh: nlist on node 0 = 5556
731
732
siesta: Eharris(eV) = -2966.568680
733
734
735
siesta: Eharris(eV) = -2966.568680
736
737
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
738
Geom step, scf iteration, dmax: 2 1 1.795188
751
PhiOnMesh: nlist on node 0 = 5555
752
753
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
754
scf: 1 -2955.4642 -2955.5034 -2955.5034 0.00439 -2.9514
755
scf: 2 -2955.4646 -2955.4637 -2955.4637 0.00704 -2.9607
756
scf: 3 -2955.4643 -2955.4638 -2955.4638 0.00455 -2.9590
757
scf: 4 -2955.4640 -2955.4639 -2955.4639 0.00041 -2.9558
758
759
SCF Convergence by dMax criterion
760
max |DM_out - DM_in|: 0.00041235
761
SCF cycle converged after 4 iterations
739
762
740
763
Using DM_out to compute the final energy and forces
741
764
765
siesta: E_KS(eV) = -2955.4640
766
742
767
siesta: Atomic forces (eV/Ang):
743
1 -0.007316 0.008267 -0.007406
744
2 -0.000512 0.003792 0.000083
745
3 -0.098859 0.078821 0.225312
746
4 0.071539 -0.079673 -0.141955
747
5 3.035534 -6.847642 0.091162
748
6 0.054440 4.046414 -6.360233
749
7 -2.960043 2.608471 6.094452
750
8 -3.064725 6.822431 0.077683
751
9 -0.036175 -4.023555 6.286301
752
10 2.970292 -2.666435 -6.085904
753
----------------------------------------
754
Tot -0.035826 -0.049109 0.179494
755
----------------------------------------
756
Max 6.847642
757
Res 3.318492 sqrt( Sum f_i^2 / 3N )
758
----------------------------------------
759
Max 6.847642 constrained
768
1 -0.009433 0.011063 -0.008488
769
2 -0.000857 0.009606 0.000203
770
3 -0.108580 0.089768 0.245427
771
4 0.079530 -0.091765 -0.155867
772
5 3.404476 -7.658009 0.097099
773
6 0.053346 4.522804 -7.121986
774
7 -3.318349 2.919113 6.816920
775
8 -3.413856 7.639374 0.086672
776
9 -0.037360 -4.501098 7.032950
777
10 3.315087 -2.988433 -6.820415
778
----------------------------------------
779
Tot -0.035997 -0.047577 0.172513
780
----------------------------------------
781
Max 7.658009
782
Res 3.713637 sqrt( Sum f_i^2 / 3N )
783
----------------------------------------
784
Max 7.658009 constrained
760
785
761
Stress-tensor-Voigt (kbar): 717.21 452.68 415.55 146.36 43.78 94.27
762
(Free)E + p*V (eV/cell) -2976.3724
763
Target enthalpy (eV/cell) -2939.8309
786
Stress-tensor-Voigt (kbar): 160.46 -286.63 -348.81 248.35 73.91 160.63
787
(Free)E + p*V (eV/cell) -2946.2569
788
Target enthalpy (eV/cell) -2949.6488
764
789
765
790
siesta: Stress tensor (static) (eV/Ang**3):
766
0.448930 0.090570 0.058533
767
0.090570 0.285011 0.028434
768
0.058534 0.028433 0.263041
791
0.101435 0.154228 0.099948
792
0.154227 -0.176426 0.047231
793
0.099949 0.047236 -0.214030
769
794
770
siesta: Pressure (static): -532.45236398 kBar
795
siesta: Pressure (static): 154.35583237 kBar
771
796
772
797
siesta: Stress tensor (total) (eV/Ang**3):
773
0.447644 0.091347 0.058838
774
0.091347 0.282535 0.027326
775
0.058840 0.027326 0.259363
776
777
siesta: Pressure (total): -528.47981621 kBar
778
779
siesta: Temp_ion = 277.682 K
798
0.100149 0.155004 0.100254
799
0.155004 -0.178901 0.046123
800
0.100254 0.046129 -0.217707
801
802
siesta: Pressure (total): 158.32799475 kBar
803
804
siesta: Temp_ion = 275.959 K
780
805
781
806
====================================
782
807
Begin MD step = 3
783
808
====================================
784
809
785
810
outcoor: Atomic coordinates (fractional):
786
0.00085795 -0.00093154 0.00015940 1 1 Mg
787
0.49980766 0.50018406 0.49993625 1 2 Mg
788
0.25068372 0.24985368 0.24942749 2 3 C
789
-0.25075179 -0.24986662 -0.24918889 2 4 C
790
0.52725671 -0.02677879 0.24921569 3 5 O
791
0.24865539 0.52742697 -0.02602044 3 6 O
792
-0.02788168 0.25056431 0.52762159 3 7 O
793
-0.52726869 0.02732778 -0.25075684 3 8 O
794
-0.24922378 -0.52764247 0.02689318 3 9 O
795
0.02750091 -0.24975401 -0.52727513 3 10 O
811
0.00085777 -0.00093132 0.00015936 1 1 Mg
812
0.49980766 0.50018406 0.49993627 1 2 Mg
813
0.25068326 0.24985377 0.24942788 2 3 C
814
-0.25075127 -0.24986685 -0.24918921 2 4 C
815
0.52727729 -0.02679953 0.24921593 3 5 O
816
0.24865582 0.52744749 -0.02604150 3 6 O
817
-0.02790189 0.25056416 0.52764188 3 7 O
818
-0.52728939 0.02734845 -0.25075661 3 8 O
819
-0.24922404 -0.52766291 0.02691391 3 9 O
820
0.02752132 -0.24975403 -0.52729566 3 10 O
796
821
797
822
outcell: Unit cell vectors (Ang):
798
5.677469 0.000216 0.000141
799
3.785930 4.230886 0.000142
800
3.785931 1.692697 3.877523
823
5.677860 -0.000209 -0.000137
824
3.785874 4.231460 -0.000136
825
3.785875 1.692672 3.878160
801
826
802
outcell: Cell vector modules (Ang) : 5.677469 5.677470 5.677471
803
outcell: Cell angles (23,13,12) (deg): 48.1746 48.1746 48.1746
804
outcell: Cell volume (Ang**3) : 93.1350
805
Folding of H and S is implicitly performed
827
outcell: Cell vector modules (Ang) : 5.677860 5.677860 5.677862
828
outcell: Cell angles (23,13,12) (deg): 48.1832 48.1832 48.1832
829
outcell: Cell volume (Ang**3) : 93.1810
830
Gamma-point calculation with interaction between periodic images
831
Some features might not work optimally:
832
e.g. DM initialization from atomic data
806
833
New_DM. Step: 3
807
Initializing Density Matrix...
808
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59042789
834
Re-using DM from previous geometry...
835
Extrapolating Density Matrix...
809
836
New grid distribution: 1
810
837
1 1: 12 1: 6 1: 3
811
838
2 1: 12 1: 6 4: 6
818
845
819
846
InitMesh: MESH = 24 x 24 x 24 = 13824
820
847
InitMesh: (bp) = 12 x 12 x 12 = 1728
821
InitMesh: Mesh cutoff (required, used) = 50.000 63.487 Ry
848
InitMesh: Mesh cutoff (required, used) = 50.000 63.485 Ry
822
849
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
823
850
New grid distribution: 2
824
851
1 6: 12 1: 6 1: 6
841
868
Setting up quadratic distribution...
842
869
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
843
870
PhiOnMesh: Number of (b)points on node 0 = 252
844
PhiOnMesh: nlist on node 0 = 5560
845
846
siesta: Eharris(eV) = -2966.557242
847
848
849
siesta: Eharris(eV) = -2966.557242
850
851
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
852
Geom step, scf iteration, dmax: 3 1 1.795358
871
PhiOnMesh: nlist on node 0 = 5555
872
873
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
874
scf: 1 -2955.4591 -2955.4196 -2955.4196 0.00090 -2.9131
875
876
SCF Convergence by dMax criterion
877
max |DM_out - DM_in|: 0.00089506
878
SCF cycle converged after 1 iterations
853
879
854
880
Using DM_out to compute the final energy and forces
855
881
882
siesta: E_KS(eV) = -2955.4591
883
856
884
siesta: Atomic forces (eV/Ang):
857
1 -0.008574 0.020178 -0.010313
858
2 0.004597 -0.001578 -0.000252
859
3 -0.194446 0.154886 0.443545
860
4 0.139429 -0.157204 -0.278163
861
5 3.060377 -6.926382 0.149826
862
6 0.095340 4.059505 -6.497920
863
7 -2.910133 2.516458 6.025428
864
8 -3.086315 6.879702 0.122853
865
9 -0.061700 -4.012195 6.347017
866
10 2.933708 -2.643356 -6.010876
867
----------------------------------------
868
Tot -0.027716 -0.109986 0.291146
869
----------------------------------------
870
Max 6.926382
871
Res 3.329385 sqrt( Sum f_i^2 / 3N )
872
----------------------------------------
873
Max 6.926382 constrained
885
1 -0.012107 0.026671 -0.016206
886
2 0.003784 0.004000 0.005531
887
3 -0.208982 0.173916 0.469968
888
4 0.158351 -0.191257 -0.293846
889
5 3.429084 -7.721647 0.162449
890
6 0.094008 4.519983 -7.261652
891
7 -3.264436 2.814314 6.727350
892
8 -3.418379 7.700005 0.136669
893
9 -0.062888 -4.471485 7.082243
894
10 3.257974 -2.960116 -6.735443
895
----------------------------------------
896
Tot -0.023591 -0.105618 0.277062
897
----------------------------------------
898
Max 7.721647
899
Res 3.718203 sqrt( Sum f_i^2 / 3N )
900
----------------------------------------
901
Max 7.721647 constrained
874
902
875
Stress-tensor-Voigt (kbar): 717.81 449.37 417.46 146.50 47.26 92.28
876
(Free)E + p*V (eV/cell) -2976.3376
877
Target enthalpy (eV/cell) -2939.8198
903
Stress-tensor-Voigt (kbar): 161.23 -289.42 -345.10 248.38 77.33 158.27
904
(Free)E + p*V (eV/cell) -2946.2838
905
Target enthalpy (eV/cell) -2949.6433
878
906
879
907
siesta: Stress tensor (static) (eV/Ang**3):
880
0.449367 0.090577 0.057374
881
0.090577 0.282886 0.030686
882
0.057377 0.030686 0.263677
908
0.101991 0.154155 0.098578
909
0.154145 -0.178223 0.049463
910
0.098572 0.049460 -0.212330
883
911
884
siesta: Pressure (static): -531.89137898 kBar
912
siesta: Pressure (static): 154.11048566 kBar
885
913
886
914
siesta: Stress tensor (total) (eV/Ang**3):
887
0.448017 0.091440 0.057591
888
0.091439 0.280472 0.029499
889
0.057594 0.029499 0.260556
890
891
siesta: Pressure (total): -528.21406611 kBar
892
893
siesta: Temp_ion = 269.097 K
915
0.100632 0.155032 0.098788
916
0.155022 -0.180640 0.048268
917
0.098782 0.048265 -0.215395
918
919
siesta: Pressure (total): 157.76414906 kBar
920
921
siesta: Temp_ion = 269.302 K
894
922
895
923
====================================
896
924
Begin MD step = 4
897
925
====================================
898
926
899
927
outcoor: Atomic coordinates (fractional):
900
0.00128695 -0.00139725 0.00023901 1 1 Mg
901
0.49971148 0.50027613 0.49990437 1 2 Mg
902
0.25101633 0.24977967 0.24915141 2 3 C
903
-0.25112083 -0.24980066 -0.24878964 2 4 C
904
0.52731533 -0.02660098 0.24882610 3 5 O
905
0.24798610 0.52757175 -0.02546488 3 6 O
906
-0.02824720 0.25084480 0.52785853 3 7 O
907
-0.52733514 0.02742188 -0.25113315 3 8 O
908
-0.24883786 -0.52789326 0.02677156 3 9 O
909
0.02767744 -0.24963129 -0.52733852 3 10 O
928
0.00128641 -0.00139659 0.00023885 1 1 Mg
929
0.49971145 0.50027613 0.49990446 1 2 Mg
930
0.25101467 0.24977998 0.24915281 2 3 C
931
-0.25111892 -0.24980154 -0.24879072 2 4 C
932
0.52736152 -0.02664757 0.24882684 3 5 O
933
0.24798751 0.52761772 -0.02551266 3 6 O
934
-0.02829214 0.25084431 0.52790364 3 7 O
935
-0.52738156 0.02746833 -0.25113242 3 8 O
936
-0.24883870 -0.52793884 0.02681814 3 9 O
937
0.02772284 -0.24963137 -0.52738443 3 10 O
910
938
911
939
outcell: Unit cell vectors (Ang):
912
5.677109 0.000429 0.000283
913
3.785850 4.230477 0.000282
914
3.785853 1.692660 3.877091
940
5.677891 -0.000419 -0.000272
941
3.785738 4.231626 -0.000273
942
3.785742 1.692611 3.878364
915
943
916
outcell: Cell vector modules (Ang) : 5.677110 5.677112 5.677113
917
outcell: Cell angles (23,13,12) (deg): 48.1703 48.1703 48.1703
918
outcell: Cell volume (Ang**3) : 93.1039
919
Folding of H and S is implicitly performed
944
outcell: Cell vector modules (Ang) : 5.677891 5.677893 5.677894
945
outcell: Cell angles (23,13,12) (deg): 48.1874 48.1874 48.1875
946
outcell: Cell volume (Ang**3) : 93.1957
947
Gamma-point calculation with interaction between periodic images
948
Some features might not work optimally:
949
e.g. DM initialization from atomic data
920
950
New_DM. Step: 4
921
Initializing Density Matrix...
922
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59120934
951
Re-using DM from previous geometry...
952
Extrapolating Density Matrix...
953
Density Matrix sparsity pattern changed.
923
954
New grid distribution: 1
924
955
1 1: 12 1: 6 1: 3
925
956
2 1: 12 1: 6 4: 6
932
963
933
964
InitMesh: MESH = 24 x 24 x 24 = 13824
934
965
InitMesh: (bp) = 12 x 12 x 12 = 1728
935
InitMesh: Mesh cutoff (required, used) = 50.000 63.492 Ry
966
InitMesh: Mesh cutoff (required, used) = 50.000 63.487 Ry
936
967
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
937
968
New grid distribution: 2
938
969
1 6: 12 1: 6 1: 6
955
986
Setting up quadratic distribution...
956
987
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
957
988
PhiOnMesh: Number of (b)points on node 0 = 252
958
PhiOnMesh: nlist on node 0 = 5556
959
960
siesta: Eharris(eV) = -2966.562254
961
962
963
siesta: Eharris(eV) = -2966.562254
964
965
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
966
Geom step, scf iteration, dmax: 4 1 1.795518
989
PhiOnMesh: nlist on node 0 = 5554
990
991
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
992
scf: 1 -2955.4765 -2955.4366 -2955.4366 0.00476 -2.8840
993
scf: 2 -2955.4782 -2955.4754 -2955.4754 0.01217 -2.8711
994
scf: 3 -2955.4770 -2955.4756 -2955.4756 0.00775 -2.8735
995
scf: 4 -2955.4762 -2955.4758 -2955.4758 0.00066 -2.8781
996
997
SCF Convergence by dMax criterion
998
max |DM_out - DM_in|: 0.00065629
999
SCF cycle converged after 4 iterations
967
1000
968
1001
Using DM_out to compute the final energy and forces
969
1002
1003
siesta: E_KS(eV) = -2955.4762
1004
970
1005
siesta: Atomic forces (eV/Ang):
971
1 -0.017965 0.028883 -0.014796
972
2 0.009285 -0.006900 0.003466
973
3 -0.287830 0.232027 0.659192
974
4 0.210165 -0.233665 -0.413429
975
5 3.078204 -6.984928 0.205835
976
6 0.136734 4.060220 -6.603995
977
7 -2.855080 2.424007 5.944530
978
8 -3.099407 6.915611 0.166256
979
9 -0.091107 -3.978318 6.390537
980
10 2.891062 -2.614524 -5.921319
981
----------------------------------------
982
Tot -0.025939 -0.157585 0.416278
983
----------------------------------------
984
Max 6.984928
985
Res 3.331771 sqrt( Sum f_i^2 / 3N )
986
----------------------------------------
987
Max 6.984928 constrained
1006
1 -0.026774 0.043970 -0.011348
1007
2 0.009653 0.002865 0.006305
1008
3 -0.312864 0.259564 0.707701
1009
4 0.230887 -0.265303 -0.450107
1010
5 3.440491 -7.746544 0.222514
1011
6 0.139915 4.489279 -7.367628
1012
7 -3.188512 2.694012 6.588159
1013
8 -3.402624 7.703720 0.196106
1014
9 -0.092447 -4.418905 7.105501
1015
10 3.189265 -2.924979 -6.615788
1016
----------------------------------------
1017
Tot -0.013011 -0.162321 0.381416
1018
----------------------------------------
1019
Max 7.746544
1020
Res 3.704307 sqrt( Sum f_i^2 / 3N )
1021
----------------------------------------
1022
Max 7.746544 constrained
988
1023
989
Stress-tensor-Voigt (kbar): 718.25 447.19 420.76 146.68 50.13 90.24
990
(Free)E + p*V (eV/cell) -2976.3517
991
Target enthalpy (eV/cell) -2939.8160
1024
Stress-tensor-Voigt (kbar): 161.91 -289.92 -339.06 247.72 80.29 155.16
1025
(Free)E + p*V (eV/cell) -2946.4203
1026
Target enthalpy (eV/cell) -2949.6594
992
1027
993
1028
siesta: Stress tensor (static) (eV/Ang**3):
994
0.449743 0.090541 0.056154
995
0.090541 0.281616 0.032526
996
0.056158 0.032525 0.265328
1029
0.102536 0.153560 0.096682
1030
0.153560 -0.178400 0.051356
1031
0.096682 0.051356 -0.208974
997
1032
998
siesta: Pressure (static): -532.29548995 kBar
1033
siesta: Pressure (static): 152.12175499 kBar
999
1034
1000
1035
siesta: Stress tensor (total) (eV/Ang**3):
1001
0.448291 0.091551 0.056317
1002
0.091551 0.279109 0.031290
1003
0.056321 0.031288 0.262614
1004
1005
siesta: Pressure (total): -528.73097812 kBar
1006
1007
siesta: Temp_ion = 274.647 K
1036
0.101055 0.154614 0.096840
1037
0.154615 -0.180949 0.050112
1038
0.096840 0.050111 -0.211619
1039
1040
siesta: Pressure (total): 155.68688201 kBar
1041
1042
siesta: Temp_ion = 280.306 K
1008
1043
1009
1044
====================================
1010
1045
Begin MD step = 5
1011
1046
====================================
1012
1047
1013
1048
outcoor: Atomic coordinates (fractional):
1014
0.00171592 -0.00186289 0.00031851 1 1 Mg
1015
0.49961534 0.50036818 0.49987250 1 2 Mg
1016
0.25133794 0.24970468 0.24888741 2 3 C
1017
-0.25148167 -0.24973559 -0.24839786 2 4 C
1018
0.52746142 -0.02651321 0.24843920 3 5 O
1019
0.24732003 0.52780506 -0.02500088 3 6 O
1020
-0.02869368 0.25112323 0.52817820 3 7 O
1021
-0.52749070 0.02760323 -0.25150728 3 8 O
1022
-0.24845438 -0.52823040 0.02673873 3 9 O
1023
0.02793662 -0.24950892 -0.52748428 3 10 O
1049
0.00171465 -0.00186141 0.00031823 1 1 Mg
1050
0.49961526 0.50036819 0.49987270 1 2 Mg
1051
0.25133391 0.24970536 0.24889086 2 3 C
1052
-0.25147729 -0.24973740 -0.24840059 2 4 C
1053
0.52754289 -0.02659550 0.24844087 3 5 O
1054
0.24732342 0.52788605 -0.02508620 3 6 O
1055
-0.02877208 0.25112213 0.52825690 3 7 O
1056
-0.52757252 0.02768516 -0.25150549 3 8 O
1057
-0.24845625 -0.52831050 0.02682108 3 9 O
1058
0.02801622 -0.24950917 -0.52756507 3 10 O
1024
1059
1025
1060
outcell: Unit cell vectors (Ang):
1026
5.676629 0.000714 0.000474
1027
3.785742 4.229935 0.000467
1028
3.785750 1.692610 3.876513
1061
5.677932 -0.000700 -0.000449
1062
3.785557 4.231849 -0.000458
1063
3.785566 1.692527 3.878634
1029
1064
1030
outcell: Cell vector modules (Ang) : 5.676630 5.676636 5.676635
1031
outcell: Cell angles (23,13,12) (deg): 48.1646 48.1644 48.1646
1032
outcell: Cell volume (Ang**3) : 93.0624
1033
Folding of H and S is implicitly performed
1065
outcell: Cell vector modules (Ang) : 5.677932 5.677938 5.677936
1066
outcell: Cell angles (23,13,12) (deg): 48.1931 48.1929 48.1932
1067
outcell: Cell volume (Ang**3) : 93.2154
1068
Gamma-point calculation with interaction between periodic images
1069
Some features might not work optimally:
1070
e.g. DM initialization from atomic data
1034
1071
New_DM. Step: 5
1035
Initializing Density Matrix...
1036
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59225094
1072
Re-using DM from previous geometry...
1073
Extrapolating Density Matrix...
1074
Density Matrix sparsity pattern changed.
1037
1075
New grid distribution: 1
1038
1076
1 1: 12 1: 6 1: 3
1039
1077
2 1: 12 1: 6 4: 6
1046
1084
1047
1085
InitMesh: MESH = 24 x 24 x 24 = 13824
1048
1086
InitMesh: (bp) = 12 x 12 x 12 = 1728
1049
InitMesh: Mesh cutoff (required, used) = 50.000 63.499 Ry
1087
InitMesh: Mesh cutoff (required, used) = 50.000 63.490 Ry
1050
1088
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1051
1089
New grid distribution: 2
1052
1090
1 6: 12 1: 6 1: 6
1069
1107
Setting up quadratic distribution...
1070
1108
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1071
1109
PhiOnMesh: Number of (b)points on node 0 = 252
1072
PhiOnMesh: nlist on node 0 = 5557
1073
1074
siesta: Eharris(eV) = -2966.583755
1075
1076
1077
siesta: Eharris(eV) = -2966.583755
1078
1079
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1080
Geom step, scf iteration, dmax: 5 1 1.795671
1110
PhiOnMesh: nlist on node 0 = 5554
1111
1112
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1113
scf: 1 -2955.5150 -2955.4757 -2955.4757 0.00287 -2.8592
1114
scf: 2 -2955.5155 -2955.5146 -2955.5146 0.00718 -2.8547
1115
scf: 3 -2955.5152 -2955.5147 -2955.5147 0.00469 -2.8546
1116
scf: 4 -2955.5149 -2955.5148 -2955.5148 0.00077 -2.8547
1117
1118
SCF Convergence by dMax criterion
1119
max |DM_out - DM_in|: 0.00077463
1120
SCF cycle converged after 4 iterations
1081
1121
1082
1122
Using DM_out to compute the final energy and forces
1083
1123
1124
siesta: E_KS(eV) = -2955.5149
1125
1084
1126
siesta: Atomic forces (eV/Ang):
1085
1 -0.026276 0.044977 -0.018088
1086
2 0.011322 -0.000854 -0.001565
1087
3 -0.377123 0.304182 0.859830
1088
4 0.274035 -0.304677 -0.535448
1089
5 3.084360 -7.022802 0.265429
1090
6 0.179195 4.039738 -6.683075
1091
7 -2.794518 2.326985 5.845826
1092
8 -3.099716 6.925287 0.214907
1093
9 -0.115383 -3.941729 6.413088
1094
10 2.840904 -2.581487 -5.820302
1095
----------------------------------------
1096
Tot -0.023200 -0.210381 0.540603
1097
----------------------------------------
1098
Max 7.022802
1099
Res 3.324913 sqrt( Sum f_i^2 / 3N )
1100
----------------------------------------
1101
Max 7.022802 constrained
1127
1 -0.038407 0.068124 -0.016474
1128
2 0.014238 -0.001121 0.008254
1129
3 -0.409189 0.343143 0.924728
1130
4 0.303316 -0.348644 -0.586729
1131
5 3.435556 -7.742204 0.290168
1132
6 0.180525 4.447650 -7.435860
1133
7 -3.074615 2.525568 6.414772
1134
8 -3.338283 7.645211 0.214048
1135
9 -0.118495 -4.351124 7.097979
1136
10 3.098388 -2.873803 -6.463283
1137
----------------------------------------
1138
Tot 0.053034 -0.287200 0.447603
1139
----------------------------------------
1140
Max 7.742204
1141
Res 3.670698 sqrt( Sum f_i^2 / 3N )
1142
----------------------------------------
1143
Max 7.742204 constrained
1102
1144
1103
Stress-tensor-Voigt (kbar): 719.02 446.53 425.88 146.08 52.86 88.16
1104
(Free)E + p*V (eV/cell) -2976.4407
1105
Target enthalpy (eV/cell) -2939.8198
1145
Stress-tensor-Voigt (kbar): 163.94 -288.24 -330.97 245.00 84.96 150.51
1146
(Free)E + p*V (eV/cell) -2946.6857
1147
Target enthalpy (eV/cell) -2949.6969
1106
1148
1107
1149
siesta: Stress tensor (static) (eV/Ang**3):
1108
0.450368 0.089956 0.054874
1109
0.089955 0.281453 0.034248
1110
0.054879 0.034247 0.268275
1150
0.103968 0.151607 0.093787
1151
0.151607 -0.177026 0.054280
1152
0.093786 0.054280 -0.204151
1111
1153
1112
siesta: Pressure (static): -534.11606014 kBar
1154
siesta: Pressure (static): 148.04733130 kBar
1113
1155
1114
1156
siesta: Stress tensor (total) (eV/Ang**3):
1115
0.448775 0.091175 0.055016
1116
0.091174 0.278698 0.032994
1117
0.055022 0.032993 0.265809
1118
1119
siesta: Pressure (total): -530.47673330 kBar
1120
1121
siesta: Temp_ion = 294.400 K
1157
0.102320 0.152916 0.093938
1158
0.152915 -0.179901 0.053027
1159
0.093937 0.053027 -0.206575
1160
1161
siesta: Pressure (total): 151.75752730 kBar
1162
1163
siesta: Temp_ion = 308.666 K
1122
1164
1123
1165
====================================
1124
1166
Begin MD step = 6
1125
1167
====================================
1126
1168
1127
1169
outcoor: Atomic coordinates (fractional):
1128
0.00214479 -0.00232836 0.00039788 1 1 Mg
1129
0.49951923 0.50046028 0.49984061 1 2 Mg
1130
0.25164516 0.24962844 0.24863918 2 3 C
1131
-0.25183186 -0.24967169 -0.24801578 2 4 C
1132
0.52769512 -0.02651634 0.24805578 3 5 O
1133
0.24665811 0.52812715 -0.02462953 3 6 O
1134
-0.02921927 0.25139894 0.52857933 3 7 O
1135
-0.52773579 0.02787179 -0.25187862 3 8 O
1136
-0.24807394 -0.52865364 0.02679505 3 9 O
1137
0.02827723 -0.24938702 -0.52771109 3 10 O
1170
0.00214228 -0.00232554 0.00039745 1 1 Mg
1171
0.49951915 0.50046019 0.49984102 1 2 Mg
1172
0.25163723 0.24962972 0.24864605 2 3 C
1173
-0.25182349 -0.24967482 -0.24802134 2 4 C
1174
0.52782093 -0.02664362 0.24805895 3 5 O
1175
0.24666469 0.52825228 -0.02476308 3 6 O
1176
-0.02933820 0.25139645 0.52869925 3 7 O
1177
-0.52786124 0.02799805 -0.25187558 3 8 O
1178
-0.24807747 -0.52877694 0.02692260 3 9 O
1179
0.02839929 -0.24938763 -0.52783544 3 10 O
1138
1180
1139
1181
outcell: Unit cell vectors (Ang):
1140
5.676029 0.001069 0.000716
1141
3.785607 4.229260 0.000696
1142
3.785623 1.692545 3.875791
1182
5.677980 -0.001050 -0.000666
1183
3.785329 4.232129 -0.000690
1184
3.785348 1.692420 3.878968
1143
1185
1144
outcell: Cell vector modules (Ang) : 5.676029 5.676043 5.676038
1145
outcell: Cell angles (23,13,12) (deg): 48.1575 48.1571 48.1575
1146
outcell: Cell volume (Ang**3) : 93.0107
1147
Folding of H and S is implicitly performed
1186
outcell: Cell vector modules (Ang) : 5.677981 5.677995 5.677987
1187
outcell: Cell angles (23,13,12) (deg): 48.2002 48.1998 48.2003
1188
outcell: Cell volume (Ang**3) : 93.2399
1189
Gamma-point calculation with interaction between periodic images
1190
Some features might not work optimally:
1191
e.g. DM initialization from atomic data
1148
1192
New_DM. Step: 6
1149
Initializing Density Matrix...
1150
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59355474
1193
Re-using DM from previous geometry...
1194
Extrapolating Density Matrix...
1151
1195
New grid distribution: 1
1152
1196
1 1: 12 1: 6 1: 3
1153
1197
2 1: 12 1: 6 4: 6
1160
1204
1161
1205
InitMesh: MESH = 24 x 24 x 24 = 13824
1162
1206
InitMesh: (bp) = 12 x 12 x 12 = 1728
1163
InitMesh: Mesh cutoff (required, used) = 50.000 63.507 Ry
1207
InitMesh: Mesh cutoff (required, used) = 50.000 63.494 Ry
1164
1208
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1165
1209
New grid distribution: 2
1166
1210
1 6: 12 1: 6 1: 6
1183
1227
Setting up quadratic distribution...
1184
1228
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1185
1229
PhiOnMesh: Number of (b)points on node 0 = 252
1186
PhiOnMesh: nlist on node 0 = 5564
1187
1188
siesta: Eharris(eV) = -2966.621778
1189
1190
1191
siesta: Eharris(eV) = -2966.621778
1192
1193
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1194
Geom step, scf iteration, dmax: 6 1 1.795818
1230
PhiOnMesh: nlist on node 0 = 5550
1231
1232
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1233
scf: 1 -2955.5746 -2955.5359 -2955.5359 0.00196 -2.8477
1234
scf: 2 -2955.5747 -2955.5745 -2955.5745 0.00281 -2.8387
1235
scf: 3 -2955.5746 -2955.5745 -2955.5745 0.00216 -2.8399
1236
scf: 4 -2955.5745 -2955.5745 -2955.5745 0.00046 -2.8429
1237
1238
SCF Convergence by dMax criterion
1239
max |DM_out - DM_in|: 0.00045517
1240
SCF cycle converged after 4 iterations
1195
1241
1196
1242
Using DM_out to compute the final energy and forces
1197
1243
1244
siesta: E_KS(eV) = -2955.5745
1245
1198
1246
siesta: Atomic forces (eV/Ang):
1199
1 -0.026021 0.054635 -0.021036
1200
2 0.007485 -0.003510 0.004896
1201
3 -0.460817 0.371342 1.045206
1202
4 0.335881 -0.373138 -0.655583
1203
5 3.079066 -7.030041 0.328154
1204
6 0.216463 4.014961 -6.744007
1205
7 -2.691752 2.179879 5.701368
1206
8 -3.091947 6.921147 0.257299
1207
9 -0.140004 -3.890253 6.415037
1208
10 2.784456 -2.541847 -5.709707
1209
----------------------------------------
1210
Tot 0.012810 -0.296824 0.621628
1211
----------------------------------------
1212
Max 7.030041
1213
Res 3.306256 sqrt( Sum f_i^2 / 3N )
1214
----------------------------------------
1215
Max 7.030041 constrained
1247
1 -0.048878 0.088797 -0.020892
1248
2 0.022902 -0.004211 0.008021
1249
3 -0.501732 0.417526 1.126478
1250
4 0.370722 -0.419563 -0.714964
1251
5 3.415227 -7.701938 0.348072
1252
6 0.216896 4.382183 -7.467293
1253
7 -2.974987 2.398646 6.177785
1254
8 -3.288825 7.586596 0.266310
1255
9 -0.152087 -4.208243 7.029685
1256
10 3.004864 -2.819387 -6.298893
1257
----------------------------------------
1258
Tot 0.064101 -0.279595 0.454309
1259
----------------------------------------
1260
Max 7.701938
1261
Res 3.622443 sqrt( Sum f_i^2 / 3N )
1262
----------------------------------------
1263
Max 7.701938 constrained
1216
1264
1217
Stress-tensor-Voigt (kbar): 721.52 447.61 431.83 144.34 56.58 85.01
1218
(Free)E + p*V (eV/cell) -2976.6158
1219
Target enthalpy (eV/cell) -2939.8311
1265
Stress-tensor-Voigt (kbar): 164.61 -285.20 -319.59 243.19 86.23 146.97
1266
(Free)E + p*V (eV/cell) -2947.0357
1267
Target enthalpy (eV/cell) -2949.7550
1220
1268
1221
1269
siesta: Stress tensor (static) (eV/Ang**3):
1222
0.452100 0.088604 0.052896
1223
0.088603 0.282532 0.036550
1224
0.052903 0.036548 0.271900
1270
0.104596 0.150151 0.091546
1271
0.150155 -0.174618 0.055041
1272
0.091547 0.055040 -0.197065
1225
1273
1226
siesta: Pressure (static): -537.55358869 kBar
1274
siesta: Pressure (static): 142.64224271 kBar
1227
1275
1228
1276
siesta: Stress tensor (total) (eV/Ang**3):
1229
0.450330 0.090093 0.053052
1230
0.090092 0.279373 0.035313
1231
0.053059 0.035312 0.269522
1232
1233
siesta: Pressure (total): -533.65069692 kBar
1234
1235
siesta: Temp_ion = 328.219 K
1277
0.102738 0.151785 0.091731
1278
0.151788 -0.178006 0.053822
1279
0.091732 0.053822 -0.199469
1280
1281
siesta: Pressure (total): 146.72694790 kBar
1282
1283
siesta: Temp_ion = 353.778 K
1236
1284
1237
1285
====================================
1238
1286
Begin MD step = 7
1239
1287
====================================
1240
1288
1241
1289
outcoor: Atomic coordinates (fractional):
1242
0.00257357 -0.00279363 0.00047711 1 1 Mg
1243
0.49942310 0.50055241 0.49980874 1 2 Mg
1244
0.25193481 0.24955071 0.24841015 2 3 C
1245
-0.25216898 -0.24960924 -0.24764558 2 4 C
1246
0.52801619 -0.02661091 0.24767667 3 5 O
1247
0.24600116 0.52853819 -0.02435171 3 6 O
1248
-0.02982109 0.25167089 0.52906005 3 7 O
1249
-0.52807065 0.02822738 -0.25224659 3 8 O
1250
-0.24769719 -0.52916248 0.02694064 3 9 O
1251
0.02869789 -0.24926569 -0.52801752 3 10 O
1290
0.00256913 -0.00278876 0.00047647 1 1 Mg
1291
0.49942318 0.50055212 0.49980942 1 2 Mg
1292
0.25192110 0.24955283 0.24842211 2 3 C
1293
-0.25215490 -0.24961406 -0.24765537 2 4 C
1294
0.52819473 -0.02679171 0.24768190 3 5 O
1295
0.24601240 0.52871571 -0.02454368 3 6 O
1296
-0.02998712 0.25166694 0.52922735 3 7 O
1297
-0.52824703 0.02840593 -0.25224196 3 8 O
1298
-0.24770352 -0.52933591 0.02712174 3 9 O
1299
0.02886977 -0.24926697 -0.52819323 3 10 O
1252
1300
1253
1301
outcell: Unit cell vectors (Ang):
1254
5.675307 0.001495 0.001011
1255
3.785445 4.228452 0.000971
1256
3.785472 1.692465 3.874921
1302
5.678037 -0.001468 -0.000921
1303
3.785056 4.232466 -0.000968
1304
3.785089 1.692289 3.879364
1257
1305
1258
outcell: Cell vector modules (Ang) : 5.675308 5.675333 5.675319
1259
outcell: Cell angles (23,13,12) (deg): 48.1489 48.1482 48.1490
1260
outcell: Cell volume (Ang**3) : 92.9485
1261
Folding of H and S is implicitly performed
1306
outcell: Cell vector modules (Ang) : 5.678037 5.678065 5.678046
1307
outcell: Cell angles (23,13,12) (deg): 48.2087 48.2078 48.2088
1308
outcell: Cell volume (Ang**3) : 93.2690
1309
Gamma-point calculation with interaction between periodic images
1310
Some features might not work optimally:
1311
e.g. DM initialization from atomic data
1262
1312
New_DM. Step: 7
1263
Initializing Density Matrix...
1264
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59512401
1313
Re-using DM from previous geometry...
1314
Extrapolating Density Matrix...
1265
1315
New grid distribution: 1
1266
1316
1 1: 12 1: 6 1: 3
1267
1317
2 1: 12 1: 6 4: 6
1274
1324
1275
1325
InitMesh: MESH = 24 x 24 x 24 = 13824
1276
1326
InitMesh: (bp) = 12 x 12 x 12 = 1728
1277
InitMesh: Mesh cutoff (required, used) = 50.000 63.517 Ry
1327
InitMesh: Mesh cutoff (required, used) = 50.000 63.498 Ry
1278
1328
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1279
1329
New grid distribution: 2
1280
1330
1 6: 12 1: 6 1: 6
1297
1347
Setting up quadratic distribution...
1298
1348
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1299
1349
PhiOnMesh: Number of (b)points on node 0 = 252
1300
PhiOnMesh: nlist on node 0 = 5582
1301
1302
siesta: Eharris(eV) = -2966.676009
1303
1304
1305
siesta: Eharris(eV) = -2966.676009
1306
1307
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1308
Geom step, scf iteration, dmax: 7 1 1.795962
1350
PhiOnMesh: nlist on node 0 = 5547
1351
1352
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1353
scf: 1 -2955.6537 -2955.6160 -2955.6160 0.00150 -2.8438
1354
scf: 2 -2955.6538 -2955.6536 -2955.6536 0.00381 -2.8423
1355
scf: 3 -2955.6537 -2955.6536 -2955.6536 0.00250 -2.8419
1356
scf: 4 -2955.6536 -2955.6536 -2955.6536 0.00043 -2.8414
1357
1358
SCF Convergence by dMax criterion
1359
max |DM_out - DM_in|: 0.00042882
1360
SCF cycle converged after 4 iterations
1309
1361
1310
1362
Using DM_out to compute the final energy and forces
1311
1363
1364
siesta: E_KS(eV) = -2955.6537
1365
1312
1366
siesta: Atomic forces (eV/Ang):
1313
1 -0.033163 0.074495 -0.020951
1314
2 0.008400 -0.007228 0.005348
1315
3 -0.533712 0.435528 1.217685
1316
4 0.391458 -0.436598 -0.763656
1317
5 3.063216 -7.016114 0.383785
1318
6 0.248584 3.978997 -6.776185
1319
7 -2.622194 2.073366 5.584451
1320
8 -3.067685 6.886761 0.304227
1321
9 -0.163869 -3.830309 6.401979
1322
10 2.714421 -2.497407 -5.571674
1323
----------------------------------------
1324
Tot 0.005457 -0.338509 0.765011
1325
----------------------------------------
1326
Max 7.016114
1327
Res 3.281679 sqrt( Sum f_i^2 / 3N )
1328
----------------------------------------
1329
Max 7.016114 constrained
1367
1 -0.060538 0.114668 -0.026198
1368
2 0.028565 -0.010304 0.016380
1369
3 -0.581599 0.487416 1.305107
1370
4 0.429375 -0.491616 -0.828287
1371
5 3.383392 -7.635670 0.409516
1372
6 0.253294 4.305002 -7.473286
1373
7 -2.805377 2.167005 5.947815
1374
8 -3.213665 7.440071 0.344242
1375
9 -0.179663 -4.097063 6.962775
1376
10 2.844817 -2.698521 -6.015569
1377
----------------------------------------
1378
Tot 0.098601 -0.419010 0.642494
1379
----------------------------------------
1380
Max 7.635670
1381
Res 3.551429 sqrt( Sum f_i^2 / 3N )
1382
----------------------------------------
1383
Max 7.635670 constrained
1330
1384
1331
Stress-tensor-Voigt (kbar): 722.99 448.49 438.24 143.21 59.03 82.33
1332
(Free)E + p*V (eV/cell) -2976.7789
1333
Target enthalpy (eV/cell) -2939.8492
1385
Stress-tensor-Voigt (kbar): 168.22 -277.37 -306.93 237.77 90.09 141.29
1386
(Free)E + p*V (eV/cell) -2947.5800
1387
Target enthalpy (eV/cell) -2949.8323
1334
1388
1335
1389
siesta: Stress tensor (static) (eV/Ang**3):
1336
0.453234 0.087566 0.051175
1337
0.087565 0.283640 0.038029
1338
0.051183 0.038027 0.275975
1390
0.107103 0.146377 0.087925
1391
0.146376 -0.169039 0.057371
1392
0.087925 0.057371 -0.188991
1339
1393
1340
siesta: Pressure (static): -540.92688944 kBar
1394
siesta: Pressure (static): 134.01111688 kBar
1341
1395
1342
1396
siesta: Stress tensor (total) (eV/Ang**3):
1343
0.451250 0.089382 0.051377
1344
0.089381 0.279921 0.036848
1345
0.051385 0.036846 0.273526
1346
1347
siesta: Pressure (total): -536.57316064 kBar
1348
1349
siesta: Temp_ion = 375.850 K
1397
0.104996 0.148403 0.088183
1398
0.148402 -0.173120 0.056231
1399
0.088183 0.056232 -0.191567
1400
1401
siesta: Pressure (total): 138.69160141 kBar
1402
1403
siesta: Temp_ion = 414.594 K
1350
1404
1351
1405
====================================
1352
1406
Begin MD step = 8
1353
1407
====================================
1354
1408
1355
1409
outcoor: Atomic coordinates (fractional):
1356
0.00300216 -0.00325860 0.00055621 1 1 Mg
1357
0.49932697 0.50064454 0.49977690 1 2 Mg
1358
0.25220400 0.24947128 0.24820349 2 3 C
1359
-0.25249084 -0.24954851 -0.24728924 2 4 C
1360
0.52842419 -0.02679714 0.24730259 3 5 O
1361
0.24534990 0.52903802 -0.02416795 3 6 O
1362
-0.03049709 0.25193840 0.52961886 3 7 O
1363
-0.52849515 0.02866946 -0.25261059 3 8 O
1364
-0.24732475 -0.52975623 0.02717542 3 9 O
1365
0.02919692 -0.24914514 -0.52840178 3 10 O
1410
0.00299499 -0.00325084 0.00055524 1 1 Mg
1411
0.49932741 0.50064387 0.49977796 1 2 Mg
1412
0.25218241 0.24947456 0.24822234 2 3 C
1413
-0.25246914 -0.24955551 -0.24730476 2 4 C
1414
0.52866305 -0.02703924 0.24731057 3 5 O
1415
0.24536762 0.52927535 -0.02442808 3 6 O
1416
-0.03071393 0.25193195 0.52983797 3 7 O
1417
-0.52872831 0.02890644 -0.25260354 3 8 O
1418
-0.24733527 -0.52998559 0.02741751 3 9 O
1419
0.02942349 -0.24914722 -0.52863444 3 10 O
1366
1420
1367
1421
outcell: Unit cell vectors (Ang):
1368
5.674464 0.001993 0.001359
1369
3.785255 4.227513 0.001289
1370
3.785298 1.692368 3.873902
1422
5.678099 -0.001952 -0.001210
1423
3.784738 4.232859 -0.001292
1424
3.784791 1.692133 3.879816
1371
1425
1372
outcell: Cell vector modules (Ang) : 5.674464 5.674507 5.674479
1373
outcell: Cell angles (23,13,12) (deg): 48.1389 48.1377 48.1391
1374
outcell: Cell volume (Ang**3) : 92.8759
1375
Folding of H and S is implicitly performed
1426
outcell: Cell vector modules (Ang) : 5.678099 5.678146 5.678110
1427
outcell: Cell angles (23,13,12) (deg): 48.2185 48.2171 48.2188
1428
outcell: Cell volume (Ang**3) : 93.3025
1429
Gamma-point calculation with interaction between periodic images
1430
Some features might not work optimally:
1431
e.g. DM initialization from atomic data
1376
1432
New_DM. Step: 8
1377
Initializing Density Matrix...
1378
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59696216
1433
Re-using DM from previous geometry...
1434
Extrapolating Density Matrix...
1379
1435
New grid distribution: 1
1380
1436
1 1: 12 1: 6 1: 3
1381
1437
2 1: 12 1: 6 4: 6
1388
1444
1389
1445
InitMesh: MESH = 24 x 24 x 24 = 13824
1390
1446
InitMesh: (bp) = 12 x 12 x 12 = 1728
1391
InitMesh: Mesh cutoff (required, used) = 50.000 63.529 Ry
1447
InitMesh: Mesh cutoff (required, used) = 50.000 63.503 Ry
1392
1448
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1393
1449
New grid distribution: 2
1394
1450
1 6: 12 1: 6 1: 6
1411
1467
Setting up quadratic distribution...
1412
1468
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1413
1469
PhiOnMesh: Number of (b)points on node 0 = 252
1414
PhiOnMesh: nlist on node 0 = 5585
1415
1416
siesta: Eharris(eV) = -2966.746068
1417
1418
1419
siesta: Eharris(eV) = -2966.746068
1420
1421
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1422
Geom step, scf iteration, dmax: 8 1 1.796110
1470
PhiOnMesh: nlist on node 0 = 5554
1471
1472
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1473
scf: 1 -2955.7503 -2955.7139 -2955.7139 0.00139 -2.8554
1474
scf: 2 -2955.7504 -2955.7502 -2955.7502 0.00330 -2.8475
1475
scf: 3 -2955.7504 -2955.7503 -2955.7503 0.00214 -2.8487
1476
scf: 4 -2955.7503 -2955.7503 -2955.7503 0.00044 -2.8511
1477
1478
SCF Convergence by dMax criterion
1479
max |DM_out - DM_in|: 0.00043863
1480
SCF cycle converged after 4 iterations
1423
1481
1424
1482
Using DM_out to compute the final energy and forces
1425
1483
1484
siesta: E_KS(eV) = -2955.7503
1485
1426
1486
siesta: Atomic forces (eV/Ang):
1427
1 -0.044825 0.087727 -0.015654
1428
2 0.014593 -0.012168 0.001232
1429
3 -0.601606 0.494074 1.370030
1430
4 0.440633 -0.497074 -0.862324
1431
5 3.039369 -6.984623 0.437077
1432
6 0.282815 3.923138 -6.784256
1433
7 -2.537873 1.958898 5.395360
1434
8 -3.031776 6.832284 0.350312
1435
9 -0.196843 -3.699602 6.328893
1436
10 2.644208 -2.449386 -5.428450
1437
----------------------------------------
1438
Tot 0.008695 -0.346732 0.792221
1439
----------------------------------------
1440
Max 6.984623
1441
Res 3.240430 sqrt( Sum f_i^2 / 3N )
1442
----------------------------------------
1443
Max 6.984623 constrained
1487
1 -0.062006 0.127744 -0.028664
1488
2 0.033365 -0.012149 0.019267
1489
3 -0.649982 0.549163 1.457367
1490
4 0.480910 -0.553529 -0.932673
1491
5 3.291737 -7.476388 0.497025
1492
6 0.295561 4.130179 -7.400899
1493
7 -2.710129 2.027537 5.753513
1494
8 -3.096907 7.273528 0.365641
1495
9 -0.213610 -3.859001 6.753622
1496
10 2.733340 -2.627327 -5.826176
1497
----------------------------------------
1498
Tot 0.102278 -0.420241 0.658024
1499
----------------------------------------
1500
Max 7.476388
1501
Res 3.460398 sqrt( Sum f_i^2 / 3N )
1502
----------------------------------------
1503
Max 7.476388 constrained
1444
1504
1445
Stress-tensor-Voigt (kbar): 725.35 452.34 448.58 141.86 59.72 79.17
1446
(Free)E + p*V (eV/cell) -2977.0945
1447
Target enthalpy (eV/cell) -2939.8739
1505
Stress-tensor-Voigt (kbar): 171.38 -264.56 -292.79 231.77 90.52 136.62
1506
(Free)E + p*V (eV/cell) -2948.2580
1507
Target enthalpy (eV/cell) -2949.9269
1448
1508
1449
1509
siesta: Stress tensor (static) (eV/Ang**3):
1450
0.454954 0.086344 0.049127
1451
0.086342 0.286754 0.038366
1452
0.049136 0.038364 0.282657
1510
0.109353 0.142176 0.084904
1511
0.142178 -0.160179 0.057511
1512
0.084904 0.057511 -0.179811
1453
1513
1454
siesta: Pressure (static): -547.07696966 kBar
1514
siesta: Pressure (static): 123.17497940 kBar
1455
1515
1456
1516
siesta: Stress tensor (total) (eV/Ang**3):
1457
0.452721 0.088545 0.049407
1458
0.088544 0.282324 0.037278
1459
0.049417 0.037276 0.279978
1460
1461
siesta: Pressure (total): -542.08801586 kBar
1462
1463
siesta: Temp_ion = 436.821 K
1517
0.106963 0.144655 0.085272
1518
0.144656 -0.165122 0.056498
1519
0.085272 0.056497 -0.182745
1520
1521
siesta: Pressure (total): 128.65839363 kBar
1522
1523
siesta: Temp_ion = 489.749 K
1464
1524
1465
1525
====================================
1466
1526
Begin MD step = 9
1467
1527
====================================
1468
1528
1469
1529
outcoor: Atomic coordinates (fractional):
1470
0.00343044 -0.00372321 0.00063522 1 1 Mg
1471
0.49923091 0.50073666 0.49974505 1 2 Mg
1472
0.25245006 0.24939001 0.24802204 2 3 C
1473
-0.25279542 -0.24948978 -0.24694855 2 4 C
1474
0.52891850 -0.02707505 0.24693425 3 5 O
1475
0.24470510 0.52962615 -0.02407845 3 6 O
1476
-0.03124461 0.25220108 0.53025330 3 7 O
1477
-0.52900889 0.02919722 -0.25296998 3 8 O
1478
-0.24695760 -0.53043298 0.02749852 3 9 O
1479
0.02977261 -0.24902553 -0.52886202 3 10 O
1530
0.00341975 -0.00371161 0.00063373 1 1 Mg
1531
0.49923185 0.50073542 0.49974669 1 2 Mg
1532
0.25241846 0.24939484 0.24804956 2 3 C
1533
-0.25276407 -0.24949944 -0.24697145 2 4 C
1534
0.52922313 -0.02738460 0.24694619 3 5 O
1535
0.24473186 0.52992850 -0.02441522 3 6 O
1536
-0.03151542 0.25219076 0.53052837 3 7 O
1537
-0.52930263 0.02949727 -0.25296001 3 8 O
1538
-0.24697389 -0.53072170 0.02780696 3 9 O
1539
0.03005770 -0.24902852 -0.52915641 3 10 O
1480
1540
1481
1541
outcell: Unit cell vectors (Ang):
1482
5.673497 0.002564 0.001763
1483
3.785039 4.226440 0.001654
1484
3.785103 1.692255 3.872731
1542
5.678164 -0.002498 -0.001531
1543
3.784376 4.233304 -0.001661
1544
3.784455 1.691951 3.880323
1485
1545
1486
outcell: Cell vector modules (Ang) : 5.673498 5.673563 5.673516
1487
outcell: Cell angles (23,13,12) (deg): 48.1275 48.1256 48.1277
1488
outcell: Cell volume (Ang**3) : 92.7927
1489
Folding of H and S is implicitly performed
1546
outcell: Cell vector modules (Ang) : 5.678165 5.678236 5.678178
1547
outcell: Cell angles (23,13,12) (deg): 48.2297 48.2274 48.2300
1548
outcell: Cell volume (Ang**3) : 93.3402
1549
Gamma-point calculation with interaction between periodic images
1550
Some features might not work optimally:
1551
e.g. DM initialization from atomic data
1490
1552
New_DM. Step: 9
1491
Initializing Density Matrix...
1492
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59907474
1553
Re-using DM from previous geometry...
1554
Extrapolating Density Matrix...
1493
1555
New grid distribution: 1
1494
1556
1 1: 12 1: 6 1: 3
1495
1557
2 1: 12 1: 6 4: 6
1502
1564
1503
1565
InitMesh: MESH = 24 x 24 x 24 = 13824
1504
1566
InitMesh: (bp) = 12 x 12 x 12 = 1728
1505
InitMesh: Mesh cutoff (required, used) = 50.000 63.542 Ry
1567
InitMesh: Mesh cutoff (required, used) = 50.000 63.510 Ry
1506
1568
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1507
1569
New grid distribution: 2
1508
1570
1 6: 12 1: 6 1: 6
1525
1587
Setting up quadratic distribution...
1526
1588
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1527
1589
PhiOnMesh: Number of (b)points on node 0 = 252
1528
PhiOnMesh: nlist on node 0 = 5585
1529
1530
siesta: Eharris(eV) = -2966.831053
1531
1532
1533
siesta: Eharris(eV) = -2966.831053
1534
1535
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1536
Geom step, scf iteration, dmax: 9 1 1.796265
1590
PhiOnMesh: nlist on node 0 = 5548
1591
1592
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1593
scf: 1 -2955.8624 -2955.8275 -2955.8275 0.00138 -2.8753
1594
scf: 2 -2955.8624 -2955.8623 -2955.8623 0.00183 -2.8707
1595
scf: 3 -2955.8624 -2955.8623 -2955.8623 0.00140 -2.8710
1596
scf: 4 -2955.8624 -2955.8623 -2955.8623 0.00029 -2.8719
1597
1598
SCF Convergence by dMax criterion
1599
max |DM_out - DM_in|: 0.00028902
1600
SCF cycle converged after 4 iterations
1537
1601
1538
1602
Using DM_out to compute the final energy and forces
1539
1603
1604
siesta: E_KS(eV) = -2955.8624
1605
1540
1606
siesta: Atomic forces (eV/Ang):
1541
1 -0.053164 0.103660 -0.027232
1542
2 0.017989 -0.025652 0.008804
1543
3 -0.660180 0.545546 1.504266
1544
4 0.481423 -0.546570 -0.945305
1545
5 3.004218 -6.925419 0.490191
1546
6 0.311156 3.858415 -6.768412
1547
7 -2.392720 1.759392 5.206095
1548
8 -2.970296 6.687874 0.420741
1549
9 -0.222653 -3.602713 6.269993
1550
10 2.568645 -2.397535 -5.285297
1551
----------------------------------------
1552
Tot 0.084418 -0.543002 0.873844
1553
----------------------------------------
1554
Max 6.925419
1555
Res 3.187121 sqrt( Sum f_i^2 / 3N )
1556
----------------------------------------
1557
Max 6.925419 constrained
1607
1 -0.074563 0.148571 -0.031871
1608
2 0.040105 -0.021327 0.023896
1609
3 -0.704528 0.605277 1.585815
1610
4 0.524504 -0.610329 -1.017122
1611
5 3.209584 -7.283676 0.534742
1612
6 0.350356 3.888902 -7.272278
1613
7 -2.591082 1.883196 5.416633
1614
8 -2.988582 7.009915 0.484988
1615
9 -0.238521 -3.721818 6.636274
1616
10 2.595823 -2.532935 -5.605433
1617
----------------------------------------
1618
Tot 0.123097 -0.634225 0.755645
1619
----------------------------------------
1620
Max 7.283676
1621
Res 3.353070 sqrt( Sum f_i^2 / 3N )
1622
----------------------------------------
1623
Max 7.283676 constrained
1558
1624
1559
Stress-tensor-Voigt (kbar): 728.94 460.10 458.12 137.98 61.83 75.92
1560
(Free)E + p*V (eV/cell) -2977.4946
1561
Target enthalpy (eV/cell) -2939.9040
1625
Stress-tensor-Voigt (kbar): 173.20 -250.93 -275.10 226.83 87.23 132.65
1626
(Free)E + p*V (eV/cell) -2949.0108
1627
Target enthalpy (eV/cell) -2950.0366
1562
1628
1563
1629
siesta: Stress tensor (static) (eV/Ang**3):
1564
0.457475 0.083481 0.046984
1565
0.083480 0.292457 0.039550
1566
0.046995 0.039548 0.289000
1630
0.110806 0.138593 0.082283
1631
0.138591 -0.150661 0.055287
1632
0.082282 0.055287 -0.168234
1567
1633
1568
siesta: Pressure (static): -554.85648399 kBar
1634
siesta: Pressure (static): 111.13293866 kBar
1569
1635
1570
1636
siesta: Stress tensor (total) (eV/Ang**3):
1571
0.454961 0.086122 0.047374
1572
0.086121 0.287170 0.038594
1573
0.047384 0.038592 0.285935
1574
1575
siesta: Pressure (total): -549.05360543 kBar
1576
1577
siesta: Temp_ion = 510.296 K
1637
0.108103 0.141576 0.082792
1638
0.141574 -0.156615 0.054443
1639
0.082791 0.054444 -0.171701
1640
1641
siesta: Pressure (total): 117.60808556 kBar
1642
1643
siesta: Temp_ion = 577.614 K
1578
1644
1579
1645
====================================
1580
1646
Begin MD step = 10
1581
1647
====================================
1582
1648
1583
1649
outcoor: Atomic coordinates (fractional):
1584
0.00385835 -0.00418735 0.00071405 1 1 Mg
1585
0.49913498 0.50082863 0.49971326 1 2 Mg
1586
0.25267068 0.24930678 0.24786830 2 3 C
1587
-0.25308103 -0.24943329 -0.24662506 2 4 C
1588
0.52949816 -0.02744435 0.24657237 3 5 O
1589
0.24406744 0.53030183 -0.02408310 3 6 O
1590
-0.03205972 0.25245745 0.53096091 3 7 O
1591
-0.52961061 0.02980861 -0.25332382 3 8 O
1592
-0.24659647 -0.53119134 0.02790928 3 9 O
1593
0.03042316 -0.24890699 -0.52939643 3 10 O
1650
0.00384323 -0.00417088 0.00071190 1 1 Mg
1651
0.49913659 0.50082667 0.49971563 1 2 Mg
1652
0.25262697 0.24931366 0.24790615 2 3 C
1653
-0.25303786 -0.24944618 -0.24665702 2 4 C
1654
0.52987225 -0.02782549 0.24658928 3 5 O
1655
0.24410700 0.53067128 -0.02450327 3 6 O
1656
-0.03238729 0.25244339 0.53129380 3 7 O
1657
-0.52996732 0.03017431 -0.25330970 3 8 O
1658
-0.24662017 -0.53154175 0.02828839 3 9 O
1659
0.03076901 -0.24891092 -0.52975600 3 10 O
1594
1660
1595
1661
outcell: Unit cell vectors (Ang):
1596
5.672406 0.003210 0.002225
1597
3.784795 4.225233 0.002064
1598
3.784887 1.692124 3.871407
1662
5.678231 -0.003103 -0.001882
1663
3.783971 4.233797 -0.002072
1664
3.784083 1.691746 3.880878
1599
1665
1600
outcell: Cell vector modules (Ang) : 5.672408 5.672502 5.672429
1601
outcell: Cell angles (23,13,12) (deg): 48.1147 48.1118 48.1149
1602
outcell: Cell volume (Ang**3) : 92.6988
1603
Folding of H and S is implicitly performed
1666
outcell: Cell vector modules (Ang) : 5.678232 5.678334 5.678248
1667
outcell: Cell angles (23,13,12) (deg): 48.2421 48.2388 48.2424
1668
outcell: Cell volume (Ang**3) : 93.3818
1669
Gamma-point calculation with interaction between periodic images
1670
Some features might not work optimally:
1671
e.g. DM initialization from atomic data
1604
1672
New_DM. Step: 10
1605
Initializing Density Matrix...
1606
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.60146875
1673
Re-using DM from previous geometry...
1674
Extrapolating Density Matrix...
1607
1675
New grid distribution: 1
1608
1676
1 1: 12 1: 6 1: 3
1609
1677
2 1: 12 1: 6 4: 6
1616
1684
1617
1685
InitMesh: MESH = 24 x 24 x 24 = 13824
1618
1686
InitMesh: (bp) = 12 x 12 x 12 = 1728
1619
InitMesh: Mesh cutoff (required, used) = 50.000 63.557 Ry
1687
InitMesh: Mesh cutoff (required, used) = 50.000 63.516 Ry
1620
1688
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1621
1689
New grid distribution: 2
1622
1690
1 6: 12 1: 6 1: 6
1639
1707
Setting up quadratic distribution...
1640
1708
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1641
1709
PhiOnMesh: Number of (b)points on node 0 = 252
1642
PhiOnMesh: nlist on node 0 = 5598
1643
1644
siesta: Eharris(eV) = -2966.930109
1645
1646
1647
siesta: Eharris(eV) = -2966.930109
1648
1649
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1650
Geom step, scf iteration, dmax: 10 1 1.796429
1710
PhiOnMesh: nlist on node 0 = 5544
1711
1712
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1713
scf: 1 -2955.9871 -2955.9540 -2955.9540 0.00150 -2.9076
1714
scf: 2 -2955.9872 -2955.9870 -2955.9870 0.00391 -2.8996
1715
scf: 3 -2955.9872 -2955.9870 -2955.9870 0.00251 -2.9009
1716
scf: 4 -2955.9871 -2955.9870 -2955.9870 0.00036 -2.9035
1717
1718
SCF Convergence by dMax criterion
1719
max |DM_out - DM_in|: 0.00035528
1720
SCF cycle converged after 4 iterations
1651
1721
1652
1722
Using DM_out to compute the final energy and forces
1653
1723
1724
siesta: E_KS(eV) = -2955.9871
1725
1654
1726
siesta: Atomic forces (eV/Ang):
1655
1 -0.054114 0.115384 -0.031613
1656
2 0.020871 -0.029050 0.010481
1657
3 -0.707869 0.589387 1.613783
1658
4 0.515498 -0.588742 -1.015063
1659
5 2.959500 -6.835794 0.540129
1660
6 0.340856 3.759707 -6.718812
1661
7 -2.308448 1.641419 5.047504
1662
8 -2.870639 6.543959 0.430794
1663
9 -0.251787 -3.474023 6.183283
1664
10 2.447405 -2.298683 -5.098714
1665
----------------------------------------
1666
Tot 0.091274 -0.576436 0.961773
1667
----------------------------------------
1668
Max 6.835794
1669
Res 3.123419 sqrt( Sum f_i^2 / 3N )
1670
----------------------------------------
1671
Max 6.835794 constrained
1727
1 -0.081576 0.165787 -0.035653
1728
2 0.045391 -0.025820 0.026939
1729
3 -0.755619 0.655182 1.697613
1730
4 0.558279 -0.653357 -1.091357
1731
5 3.073717 -7.037627 0.641466
1732
6 0.384861 3.743654 -7.173227
1733
7 -2.463013 1.709680 5.170830
1734
8 -2.863474 6.802400 0.535674
1735
9 -0.262225 -3.539682 6.406790
1736
10 2.381344 -2.378091 -5.198406
1737
----------------------------------------
1738
Tot 0.017684 -0.557875 0.980670
1739
----------------------------------------
1740
Max 7.173227
1741
Res 3.231805 sqrt( Sum f_i^2 / 3N )
1742
----------------------------------------
1743
Max 7.173227 constrained
1672
1744
1673
Stress-tensor-Voigt (kbar): 733.07 467.71 468.24 133.98 64.19 72.08
1674
(Free)E + p*V (eV/cell) -2977.9126
1675
Target enthalpy (eV/cell) -2939.9383
1745
Stress-tensor-Voigt (kbar): 177.29 -240.25 -253.87 219.63 89.97 125.44
1746
(Free)E + p*V (eV/cell) -2949.8316
1747
Target enthalpy (eV/cell) -2950.1587
1676
1748
1677
1749
siesta: Stress tensor (static) (eV/Ang**3):
1678
0.460368 0.080497 0.044449
1679
0.080496 0.298199 0.040852
1680
0.044461 0.040849 0.295851
1750
0.113693 0.133551 0.077610
1751
0.133552 -0.142858 0.056791
1752
0.077610 0.056791 -0.154293
1681
1753
1682
siesta: Pressure (static): -563.12704160 kBar
1754
siesta: Pressure (static): 97.97814498 kBar
1683
1755
1684
1756
siesta: Stress tensor (total) (eV/Ang**3):
1685
0.457544 0.083625 0.044978
1686
0.083624 0.291917 0.040067
1687
0.044990 0.040064 0.292251
1688
1689
siesta: Pressure (total): -556.34194301 kBar
1690
1691
siesta: Temp_ion = 595.420 K
1757
0.110652 0.137082 0.078294
1758
0.137082 -0.149951 0.056156
1759
0.078293 0.056155 -0.158452
1760
1761
siesta: Pressure (total): 105.61197916 kBar
1762
1763
siesta: Temp_ion = 676.231 K
1692
1764
1693
1765
outcell: Unit cell vectors (Ang):
1694
5.672406 0.003210 0.002225
1695
3.784795 4.225233 0.002064
1696
3.784887 1.692124 3.871407
1766
5.678231 -0.003103 -0.001882
1767
3.783971 4.233797 -0.002072
1768
3.784083 1.691746 3.880878
1697
1769
1698
outcell: Cell vector modules (Ang) : 5.672408 5.672502 5.672429
1699
outcell: Cell angles (23,13,12) (deg): 48.1147 48.1118 48.1149
1700
outcell: Cell volume (Ang**3) : 92.6988
1770
outcell: Cell vector modules (Ang) : 5.678232 5.678334 5.678248
1771
outcell: Cell angles (23,13,12) (deg): 48.2421 48.2388 48.2424
1772
outcell: Cell volume (Ang**3) : 93.3818
1701
1773
1702
1774
siesta: Program's energy decomposition (eV):
1703
siesta: Ebs = -718.033081
1775
siesta: Ebs = -605.697768
1704
1776
siesta: Eions = 5228.674091
1705
siesta: Ena = 1092.639312
1706
siesta: Ekin = 2397.886225
1707
siesta: Enl = -404.393777
1708
siesta: DEna = -103.574506
1709
siesta: DUscf = 24.442242
1777
siesta: Ena = 1093.252426
1778
siesta: Ekin = 2297.107380
1779
siesta: Enl = -371.463216
1780
siesta: DEna = -48.305773
1781
siesta: DUscf = 7.777837
1710
1782
siesta: DUext = 0.000000
1711
siesta: Exc = -724.049461
1783
siesta: Exc = -705.681638
1712
1784
siesta: eta*DQ = 0.000000
1713
1785
siesta: Emadel = 0.000000
1714
1786
siesta: Emeta = 0.000000
1715
1787
siesta: Emolmec = 0.000000
1716
siesta: Ekinion = 0.692649
1717
siesta: Eharris = -2966.237461
1718
siesta: Etot = -2945.031407
1719
siesta: FreeEng = -2945.031407
1788
siesta: Ekinion = 0.786656
1789
siesta: Eharris = -2955.200423
1790
siesta: Etot = -2955.200419
1791
siesta: FreeEng = -2955.200419
1720
1792
1721
1793
siesta: Final energy (eV):
1722
siesta: Band Struct. = -718.033081
1723
siesta: Kinetic = 2397.886225
1724
siesta: Hartree = 1097.134417
1794
siesta: Band Struct. = -605.697768
1795
siesta: Kinetic = 2297.107380
1796
siesta: Hartree = 1028.550962
1725
1797
siesta: Ext. field = 0.000000
1726
siesta: Exch.-corr. = -724.049461
1727
siesta: Ion-electron = -4178.366654
1728
siesta: Ion-ion = -1538.328583
1729
siesta: Ekinion = 0.692649
1730
siesta: Total = -2945.031407
1798
siesta: Exch.-corr. = -705.681638
1799
siesta: Ion-electron = -4035.099551
1800
siesta: Ion-ion = -1540.864229
1801
siesta: Ekinion = 0.786656
1802
siesta: Total = -2955.200419
1731
1803
1732
1804
siesta: Atomic forces (eV/Ang):
1733
siesta: 1 -0.054114 0.115384 -0.031613
1734
siesta: 2 0.020871 -0.029050 0.010481
1735
siesta: 3 -0.707869 0.589387 1.613783
1736
siesta: 4 0.515498 -0.588742 -1.015063
1737
siesta: 5 2.959500 -6.835794 0.540129
1738
siesta: 6 0.340856 3.759707 -6.718812
1739
siesta: 7 -2.308448 1.641419 5.047504
1740
siesta: 8 -2.870639 6.543959 0.430794
1741
siesta: 9 -0.251787 -3.474023 6.183283
1742
siesta: 10 2.447405 -2.298683 -5.098714
1805
siesta: 1 -0.081576 0.165787 -0.035653
1806
siesta: 2 0.045391 -0.025820 0.026939
1807
siesta: 3 -0.755619 0.655182 1.697613
1808
siesta: 4 0.558279 -0.653357 -1.091357
1809
siesta: 5 3.073717 -7.037627 0.641466
1810
siesta: 6 0.384861 3.743654 -7.173227
1811
siesta: 7 -2.463013 1.709680 5.170830
1812
siesta: 8 -2.863474 6.802400 0.535674
1813
siesta: 9 -0.262225 -3.539682 6.406790
1814
siesta: 10 2.381344 -2.378091 -5.198406
1743
1815
siesta: ----------------------------------------
1744
siesta: Tot 0.091274 -0.576436 0.961773
1816
siesta: Tot 0.017684 -0.557875 0.980670
1745
1817
1746
1818
siesta: Stress tensor (static) (eV/Ang**3):
1747
siesta: 0.460368 0.080497 0.044449
1748
siesta: 0.080496 0.298199 0.040852
1749
siesta: 0.044461 0.040849 0.295851
1819
siesta: 0.113693 0.133551 0.077610
1820
siesta: 0.133552 -0.142858 0.056791
1821
siesta: 0.077610 0.056791 -0.154293
1750
1822
1751
siesta: Cell volume = 92.698812 Ang**3
1823
siesta: Cell volume = 93.381751 Ang**3
1752
1824
1753
1825
siesta: Pressure (static):
1754
1826
siesta: Solid Molecule Units
1755
siesta: -0.00382798 -0.00590682 Ry/Bohr**3
1756
siesta: -0.35147245 -0.54234448 eV/Ang**3
1757
siesta: -563.12704160 -868.94104617 kBar
1758
(Free)E+ p_basis*V_orbitals = -2944.529759
1759
(Free)Eharris+ p_basis*V_orbitals = -2965.735812
1760
>> End of run: 2-JUL-2017 11:56:27
1827
siesta: 0.00066603 -0.00146260 Ry/Bohr**3
1828
siesta: 0.06115249 -0.13429140 eV/Ang**3
1829
siesta: 97.97814498 -215.16087462 kBar
1830
(Free)E+ p_basis*V_orbitals = -2954.792779
1831
(Free)Eharris+ p_basis*V_orbitals = -2954.792782
1832
>> End of run: 10-JUN-2018 21:50:03
1761
1833
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1