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- Committer: Nick Papior
- Date: 2018-11-09 09:36:46 UTC
- mfrom: (560.1.476 4.1)
- Revision ID: nickpapior@gmail.com-20181109093646-b9rx59dx9vyjict2
Merged r1024-1036, GR-pulay, OMM-reuse and test updates
Fixed GR-pulay, OMM-psi reuse.
Updated all tests from 4.1 and fixed input options for nearly
all tests.
Fixed GR-pulay, OMM-psi reuse.
Updated all tests from 4.1 and fixed input options for nearly
all tests.
- files added:
- Tests/Reference/32_h2o.out
- Tests/si111
- Tests/si111-directphi
- Tests/si111-spinpol-directphi
- files modified:
- Docs/install_netcdf4.bash
added
removed
Tests/Reference/md_npr.out
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***********************
3
* WELCOME TO SIESTA *
4
***********************
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reinit: Reading from ../md_npr.fdf
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reinit: -----------------------------------------------------------------------
9
reinit: System Name: MgCo3 R-3c Harris -- SZ, 50 R -- NPR at 10 Gpa, 500K
10
reinit: -----------------------------------------------------------------------
11
reinit: System Label: md_npr
12
reinit: -----------------------------------------------------------------------
13
Siesta Version: siesta-4.1--731
14
Architecture : x86_64-linux-n-62-18-14
15
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto -fuse-linker-plugin
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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 -DCDF4 -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__FLOOK
17
Libraries : -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmumps -lmumps_common -llpord -lparmetis -lmetis -lscalapack -lopenblas -lmetis -flto -fuse-linker-plugin -L/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/lib -lflookall -ldl
1
Siesta Version : siesta-4.1-1033
2
Architecture : x86_64-linux-n-62-18-18
3
Compiler version: GNU Fortran (GCC) 7.3.0
4
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
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/XeonE5-2665/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/XeonE5-2665/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hdf5/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/pnetcdf/1.8.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/netcdf/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/parmetis/4.0.3/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scotch/6.0.4/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/mumps/5.1.2/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/fftw/3.3.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/elpa/2017.05.003/gnu-7.3.0/include/elpa -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__MRRR
6
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -lopenblas -L/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
18
7
PARALLEL version
19
8
NetCDF support
20
9
NetCDF-4 support
22
11
METIS ordering support
23
12
24
13
* Running on 8 nodes in parallel
25
>> Start of run: 2-JUL-2017 11:41:31
14
>> Start of run: 5-NOV-2018 10:52:37
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16
***********************
17
* WELCOME TO SIESTA *
18
***********************
19
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reinit: Reading from ../md_npr.fdf
21
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reinit: -----------------------------------------------------------------------
23
reinit: System Name: MgCo3 R-3c -- SZ, 50 R -- NPR at 10 Gpa, 500K
24
reinit: -----------------------------------------------------------------------
25
reinit: System Label: md_npr
26
reinit: -----------------------------------------------------------------------
26
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initatom: Reading input for the pseudopotentials and atomic orbitals ----------
28
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Species number: 1 Atomic number: 12 Label: Mg
416
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redata: Number of Atomic Species = 3
417
418
redata: Charge density info will appear in .RHO file
418
419
redata: Write Mulliken Pop. = NO
420
redata: Matel table size (NRTAB) = 1024
419
421
redata: Mesh Cutoff = 50.0000 Ry
420
422
redata: Net charge of the system = 0.0000 |e|
421
423
redata: Min. number of SCF Iter = 0
422
redata: Max. number of SCF Iter = 20
424
redata: Max. number of SCF Iter = 1000
425
redata: SCF convergence failure will abort job
423
426
redata: SCF mix quantity = Hamiltonian
424
427
redata: Mix DM or H after convergence = F
425
428
redata: Recompute H after scf cycle = F
432
435
redata: Require Harris convergence for SCF = F
433
436
redata: Harris energy tolerance for SCF = 0.000100 eV
434
437
redata: Require DM convergence for SCF = T
435
redata: DM tolerance for SCF = 0.0010
438
redata: DM tolerance for SCF = 0.001000
436
439
redata: Require EDM convergence for SCF = F
437
440
redata: EDM tolerance for SCF = 0.001000 eV
438
441
redata: Require H convergence for SCF = T
443
446
redata: Use continuation files for DM = T
444
447
redata: Neglect nonoverlap interactions = F
445
448
redata: Method of Calculation = Diagonalization
446
redata: Divide and Conquer = F
447
449
redata: Electronic Temperature = 299.9869 K
448
450
redata: Fix the spin of the system = F
449
451
redata: Dynamics option = Nose-Parrinello-Rahman MD run
477
479
history 4
478
480
%endblock SCF.Mixer.Broyden
479
481
480
DM_history_depth set to zero for 'Harris' run
481
Size of DM history Fstack: 0
482
Size of DM history Fstack: 1
482
483
Total number of electrons: 48.000000
483
484
Total ionic charge: 48.000000
484
485
496
497
siesta: k-grid: 0 1 0 0.000
497
498
siesta: k-grid: 0 0 1 0.000
498
499
500
diag: Algorithm = Expert
501
diag: Parallel over k = F
502
diag: Use parallel 2D distribution = T
503
diag: Parallel block-size = 4
504
diag: Parallel distribution = 2 x 4
505
diag: Used triangular part = Lower
506
diag: Absolute tolerance = 0.100E-15
507
diag: Orthogonalization factor = 0.100E-05
508
diag: Memory factor = 1.0000
509
510
511
ts: **************************************************************
512
ts: Save H and S matrices = F
513
ts: Save DM and EDM matrices = F
514
ts: Fix Hartree potential = F
515
ts: Only save the overlap matrix S = F
516
ts: **************************************************************
517
518
************************ Begin: TS CHECKS AND WARNINGS ************************
519
************************ End: TS CHECKS AND WARNINGS **************************
520
499
521
500
522
====================================
501
523
Begin MD step = 1
521
543
outcell: Cell vector modules (Ang) : 5.677830 5.677830 5.677830
522
544
outcell: Cell angles (23,13,12) (deg): 48.1790 48.1790 48.1790
523
545
outcell: Cell volume (Ang**3) : 93.1663
524
Folding of H and S is implicitly performed
546
Gamma-point calculation with interaction between periodic images
547
Some features might not work optimally:
548
e.g. DM initialization from atomic data
525
549
<dSpData1D:S at geom step 1
526
550
<sparsity:sparsity for geom step 1
527
551
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>
529
553
refcount: 1>
530
554
new_DM -- step: 1
531
555
Initializing Density Matrix...
556
557
Attempting to read DM from file... Failed...
532
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DM filled with atomic data:
533
559
<dSpData2D:DM initialized from atoms
534
560
<sparsity:sparsity for geom step 1
535
561
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>
536
562
<dData2D:DM n=204 m=1, refcount: 1>
537
563
refcount: 1>
538
539
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.58964258
540
564
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
541
565
New grid distribution: 1
542
566
1 1: 12 1: 6 1: 3
578
602
stepf: Fermi-Dirac step function
579
603
580
604
siesta: Program's energy decomposition (eV):
581
siesta: Ebs = -718.671408
605
siesta: Ebs = -542.399396
582
606
siesta: Eions = 5228.674091
583
siesta: Ena = 1092.429444
584
siesta: Ekin = 2069.792750
585
siesta: Enl = -254.036133
607
siesta: Ena = 1092.439512
608
siesta: Ekin = 2393.802827
609
siesta: Enl = -404.358864
586
610
siesta: Eso = 0.000000
587
611
siesta: Eldau = 0.000000
588
siesta: DEna = 15.961139
589
siesta: DUscf = 0.158223
612
siesta: DEna = -99.866203
613
siesta: DUscf = 23.559788
590
614
siesta: DUext = 0.000000
591
siesta: Exc = -679.402766
615
siesta: Enegf = 0.000000
616
siesta: Exc = -723.050366
592
617
siesta: eta*DQ = 0.000000
593
618
siesta: Emadel = 0.000000
594
619
siesta: Emeta = 0.000000
595
620
siesta: Emolmec = 0.000000
596
621
siesta: Ekinion = 0.000000
597
siesta: Eharris = -2966.596231
598
siesta: Etot = -2983.771434
599
siesta: FreeEng = -2983.771434
600
601
siesta: Eharris(eV) = -2966.596231
602
603
604
siesta: Eharris(eV) = -2966.596231
605
606
timer: Routine,Calls,Time,% = IterSCF 1 0.017 2.07
607
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
608
Geom step, scf iteration, dmax: 1 1 1.795009
622
siesta: Eharris = -2888.050679
623
siesta: Etot = -2946.147398
624
siesta: FreeEng = -2946.147398
625
626
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
627
scf: 1 -2888.050679 -2946.147398 -2946.147398 1.597343 -2.623933 5.315954
628
timer: Routine,Calls,Time,% = IterSCF 1 0.017 2.58
629
scf: 2 -2952.964851 -2949.670748 -2949.670748 0.075271 -2.763888 4.090410
630
scf: 3 -2957.093167 -2955.358642 -2955.358642 0.356419 -3.262770 0.919121
631
scf: 4 -2955.436843 -2955.399260 -2955.399260 0.010383 -3.231926 0.749727
632
scf: 5 -2955.535915 -2955.488539 -2955.488539 0.034117 -2.957410 0.122561
633
scf: 6 -2955.490682 -2955.490459 -2955.490459 0.007746 -2.982600 0.025644
634
scf: 7 -2955.490742 -2955.490605 -2955.490605 0.000614 -2.991813 0.014766
635
scf: 8 -2955.490748 -2955.490687 -2955.490687 0.000914 -3.003625 0.001027
636
scf: 9 -2955.490687 -2955.490687 -2955.490687 0.000029 -3.003942 0.000679
637
638
SCF Convergence by DM+H criterion
639
max |DM_out - DM_in| : 0.0000285196
640
max |H_out - H_in| (eV) : 0.0006791165
641
SCF cycle converged after 9 iterations
609
642
610
643
Using DM_out to compute the final energy and forces
611
644
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
612
645
613
siesta: E_KS - E_eggbox = -2945.6640
646
siesta: E_KS(eV) = -2955.4907
647
648
siesta: E_KS - E_eggbox = -2955.4907
614
649
615
650
siesta: Atomic forces (eV/Ang):
616
1 0.000000 -0.000000 0.000000
617
2 -0.000000 0.000000 0.000000
618
3 -0.000001 0.000001 -0.000001
619
4 0.000001 -0.000001 0.000001
620
5 2.998821 -6.707248 -0.000000
621
6 0.000000 4.024012 -6.147148
622
7 -2.998820 2.683234 6.147148
623
8 -2.998821 6.707248 0.000000
624
9 -0.000000 -4.024012 6.147148
625
10 2.998820 -2.683234 -6.147148
626
----------------------------------------
627
Tot -0.000000 -0.000000 -0.000000
628
----------------------------------------
629
Max 6.707248
630
Res 3.285730 sqrt( Sum f_i^2 / 3N )
631
----------------------------------------
632
Max 6.707248 constrained
651
1 -0.000000 -0.000000 -0.000000
652
2 0.000000 0.000000 0.000000
653
3 0.000002 -0.000012 0.000008
654
4 -0.000002 0.000012 -0.000008
655
5 3.359416 -7.513760 -0.000001
656
6 -0.000000 4.507889 -6.886323
657
7 -3.359419 3.005884 6.886315
658
8 -3.359416 7.513760 0.000001
659
9 0.000000 -4.507889 6.886323
660
10 3.359419 -3.005884 -6.886315
661
----------------------------------------
662
Tot -0.000000 0.000000 0.000000
663
----------------------------------------
664
Max 7.513760
665
Res 3.680825 sqrt( Sum f_i^2 / 3N )
666
----------------------------------------
667
Max 7.513760 constrained
633
668
634
Stress-tensor-Voigt (kbar): 718.92 461.37 422.95 144.10 40.04 94.00
635
(Free)E + p*V (eV/cell) -2976.7397
636
Target enthalpy (eV/cell) -2939.8491
669
Stress-tensor-Voigt (kbar): 162.05 -277.55 -341.97 245.83 69.81 160.60
670
(Free)E + p*V (eV/cell) -2946.6237
671
Target enthalpy (eV/cell) -2949.6758
637
672
638
673
siesta: Stress tensor (static) (eV/Ang**3):
639
0.449996 0.089162 0.058367
640
0.089162 0.290438 0.026096
641
0.058367 0.026096 0.267657
674
0.102430 0.152658 0.099932
675
0.152658 -0.170755 0.044680
676
0.099932 0.044680 -0.209760
642
677
643
siesta: Pressure (static): -538.38539044 kBar
678
siesta: Pressure (static): 148.51537424 kBar
644
679
645
680
siesta: Stress tensor (total) (eV/Ang**3):
646
0.448710 0.089938 0.058672
647
0.089938 0.287963 0.024988
648
0.058672 0.024988 0.263979
649
650
siesta: Pressure (total): -534.41317670 kBar
651
652
siesta: Temp_ion = 300.018 K
681
0.101145 0.153434 0.100238
682
0.153434 -0.173230 0.043572
683
0.100238 0.043572 -0.213438
684
685
siesta: Pressure (total): 152.48758798 kBar
686
687
siesta: Temp_ion = 299.998 K
653
688
654
689
====================================
655
690
Begin MD step = 2
656
691
====================================
657
692
658
693
outcoor: Atomic coordinates (fractional):
659
0.00042897 -0.00046577 0.00007973 1 1 Mg
660
0.49990385 0.50009200 0.49996813 1 2 Mg
661
0.25034373 0.24992701 0.24971169 2 3 C
662
-0.25037729 -0.24993316 -0.24959317 2 4 C
663
0.52728513 -0.02704558 0.24960725 3 5 O
664
0.24932700 0.52737004 -0.02666610 3 6 O
665
-0.02759875 0.25028246 0.52746845 3 7 O
666
-0.52729063 0.02732066 -0.25037893 3 8 O
667
-0.24961137 -0.52747813 0.02710294 3 9 O
668
0.02740812 -0.24987695 -0.52729528 3 10 O
694
0.00042894 -0.00046573 0.00007972 1 1 Mg
695
0.49990386 0.50009199 0.49996813 1 2 Mg
696
0.25034371 0.24992702 0.24971171 2 3 C
697
-0.25037725 -0.24993317 -0.24959320 2 4 C
698
0.52729028 -0.02705075 0.24960728 3 5 O
699
0.24932706 0.52737518 -0.02667129 3 6 O
700
-0.02760387 0.25028244 0.52747358 3 7 O
701
-0.52729579 0.02732580 -0.25037891 3 8 O
702
-0.24961140 -0.52748326 0.02710810 3 9 O
703
0.02741327 -0.24987695 -0.52730042 3 10 O
669
704
670
705
outcell: Unit cell vectors (Ang):
671
5.677710 0.000072 0.000047
672
3.785983 4.231160 0.000048
673
3.785983 1.692720 3.877812
706
5.677840 -0.000069 -0.000046
707
3.785964 4.231352 -0.000045
708
3.785965 1.692712 3.878024
674
709
675
outcell: Cell vector modules (Ang) : 5.677710 5.677709 5.677710
676
outcell: Cell angles (23,13,12) (deg): 48.1775 48.1775 48.1775
677
outcell: Cell volume (Ang**3) : 93.1559
678
Folding of H and S is implicitly performed
710
outcell: Cell vector modules (Ang) : 5.677840 5.677840 5.677840
711
outcell: Cell angles (23,13,12) (deg): 48.1804 48.1804 48.1804
712
outcell: Cell volume (Ang**3) : 93.1712
713
Gamma-point calculation with interaction between periodic images
714
Some features might not work optimally:
715
e.g. DM initialization from atomic data
679
716
<dSpData1D:S at geom step 2
680
717
<sparsity:sparsity for geom step 2
681
718
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>
682
719
<dData1D:(new from dSpData1D) n=204, refcount: 1>
683
720
refcount: 1>
684
721
new_DM -- step: 2
685
Initializing Density Matrix...
686
DM filled with atomic data:
687
<dSpData2D:DM initialized from atoms
722
Re-using DM from previous geometries...
723
Number of DMs in history: 1
724
DM extrapolation coefficients:
725
1 1.00000
726
New DM after history re-use:
727
<dSpData2D:SpM extrapolated using coords
688
728
<sparsity:sparsity for geom step 2
689
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>
690
<dData2D:DM n=204 m=1, refcount: 1>
729
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 9>
730
<dData2D:(temp array for extrapolation) n=204 m=1, refcount: 1>
691
731
refcount: 1>
692
693
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.58990566
694
732
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
695
733
New grid distribution: 1
696
734
1 1: 12 1: 6 1: 3
704
742
705
743
InitMesh: MESH = 24 x 24 x 24 = 13824
706
744
InitMesh: (bp) = 12 x 12 x 12 = 1728
707
InitMesh: Mesh cutoff (required, used) = 50.000 63.484 Ry
745
InitMesh: Mesh cutoff (required, used) = 50.000 63.483 Ry
708
746
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
709
747
New grid distribution: 2
710
748
1 6: 12 1: 6 1: 6
727
765
Setting up quadratic distribution...
728
766
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
729
767
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
768
PhiOnMesh: nlist on node 0 = 5555
769
770
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
771
scf: 1 -2955.423368 -2955.463657 -2955.463657 0.004189 -2.950506 0.064138
772
scf: 2 -2955.457058 -2955.461856 -2955.461856 0.007583 -2.962000 0.158994
773
scf: 3 -2955.464634 -2955.463993 -2955.463993 0.005375 -2.954117 0.006424
774
scf: 4 -2955.463999 -2955.463996 -2955.463996 0.000081 -2.954516 0.004729
775
scf: 5 -2955.464002 -2955.463999 -2955.463999 0.000129 -2.955095 0.002507
776
scf: 6 -2955.464000 -2955.464000 -2955.464000 0.000070 -2.955378 0.001097
777
scf: 7 -2955.464000 -2955.464000 -2955.464000 0.000021 -2.955408 0.001047
778
scf: 8 -2955.464000 -2955.464000 -2955.464000 0.000014 -2.955385 0.000854
779
780
SCF Convergence by DM+H criterion
781
max |DM_out - DM_in| : 0.0000144530
782
max |H_out - H_in| (eV) : 0.0008540119
783
SCF cycle converged after 8 iterations
739
784
740
785
Using DM_out to compute the final energy and forces
741
786
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
742
787
788
siesta: E_KS(eV) = -2955.4640
789
743
790
siesta: Atomic forces (eV/Ang):
744
1 -0.007316 0.008267 -0.007406
745
2 -0.000512 0.003792 0.000083
746
3 -0.098859 0.078821 0.225312
747
4 0.071539 -0.079673 -0.141955
748
5 3.035534 -6.847642 0.091162
749
6 0.054440 4.046414 -6.360233
750
7 -2.960043 2.608471 6.094452
751
8 -3.064725 6.822431 0.077683
752
9 -0.036175 -4.023555 6.286301
753
10 2.970292 -2.666435 -6.085904
754
----------------------------------------
755
Tot -0.035826 -0.049109 0.179494
756
----------------------------------------
757
Max 6.847642
758
Res 3.318492 sqrt( Sum f_i^2 / 3N )
759
----------------------------------------
760
Max 6.847642 constrained
791
1 -0.009240 0.011136 -0.008542
792
2 -0.000986 0.009582 0.000102
793
3 -0.106740 0.087513 0.241971
794
4 0.078291 -0.090215 -0.152894
795
5 3.403442 -7.655801 0.097104
796
6 0.053051 4.521913 -7.119184
797
7 -3.318681 2.919912 6.817472
798
8 -3.412601 7.636238 0.085996
799
9 -0.037072 -4.499890 7.029823
800
10 3.314532 -2.987971 -6.819349
801
----------------------------------------
802
Tot -0.036006 -0.047583 0.172497
803
----------------------------------------
804
Max 7.655801
805
Res 3.712691 sqrt( Sum f_i^2 / 3N )
806
----------------------------------------
807
Max 7.655801 constrained
761
808
762
Stress-tensor-Voigt (kbar): 717.21 452.68 415.55 146.36 43.78 94.27
763
(Free)E + p*V (eV/cell) -2976.3724
764
Target enthalpy (eV/cell) -2939.8309
809
Stress-tensor-Voigt (kbar): 160.48 -286.51 -348.68 248.31 73.86 160.61
810
(Free)E + p*V (eV/cell) -2946.2622
811
Target enthalpy (eV/cell) -2949.6488
765
812
766
813
siesta: Stress tensor (static) (eV/Ang**3):
767
0.448930 0.090570 0.058533
768
0.090570 0.285011 0.028434
769
0.058534 0.028433 0.263041
814
0.101449 0.154202 0.099937
815
0.154202 -0.176348 0.047207
816
0.099937 0.047206 -0.213951
770
817
771
siesta: Pressure (static): -532.45236468 kBar
818
siesta: Pressure (static): 154.26457486 kBar
772
819
773
820
siesta: Stress tensor (total) (eV/Ang**3):
774
0.447644 0.091347 0.058838
775
0.091347 0.282535 0.027326
776
0.058840 0.027326 0.259363
777
778
siesta: Pressure (total): -528.47981692 kBar
779
780
siesta: Temp_ion = 277.682 K
821
0.100164 0.154979 0.100243
822
0.154979 -0.178823 0.046099
823
0.100243 0.046098 -0.217629
824
825
siesta: Pressure (total): 158.23673723 kBar
826
827
siesta: Temp_ion = 275.962 K
781
828
782
829
====================================
783
830
Begin MD step = 3
784
831
====================================
785
832
786
833
outcoor: Atomic coordinates (fractional):
787
0.00085795 -0.00093154 0.00015940 1 1 Mg
788
0.49980766 0.50018406 0.49993625 1 2 Mg
789
0.25068372 0.24985368 0.24942749 2 3 C
790
-0.25075179 -0.24986662 -0.24918889 2 4 C
791
0.52725671 -0.02677879 0.24921569 3 5 O
792
0.24865539 0.52742697 -0.02602044 3 6 O
793
-0.02788168 0.25056431 0.52762159 3 7 O
794
-0.52726869 0.02732778 -0.25075684 3 8 O
795
-0.24922378 -0.52764247 0.02689318 3 9 O
796
0.02750091 -0.24975401 -0.52727513 3 10 O
834
0.00085777 -0.00093132 0.00015937 1 1 Mg
835
0.49980766 0.50018406 0.49993626 1 2 Mg
836
0.25068326 0.24985373 0.24942791 2 3 C
837
-0.25075135 -0.24986673 -0.24918924 2 4 C
838
0.52727732 -0.02679954 0.24921591 3 5 O
839
0.24865582 0.52744751 -0.02604153 3 6 O
840
-0.02790191 0.25056417 0.52764189 3 7 O
841
-0.52728930 0.02734835 -0.25075662 3 8 O
842
-0.24922403 -0.52766290 0.02691389 3 9 O
843
0.02752127 -0.24975404 -0.52729559 3 10 O
797
844
798
845
outcell: Unit cell vectors (Ang):
799
5.677469 0.000216 0.000141
800
3.785930 4.230886 0.000142
801
3.785931 1.692697 3.877523
846
5.677860 -0.000209 -0.000136
847
3.785874 4.231460 -0.000136
848
3.785875 1.692672 3.878160
802
849
803
outcell: Cell vector modules (Ang) : 5.677469 5.677470 5.677471
804
outcell: Cell angles (23,13,12) (deg): 48.1746 48.1746 48.1746
805
outcell: Cell volume (Ang**3) : 93.1350
806
Folding of H and S is implicitly performed
850
outcell: Cell vector modules (Ang) : 5.677860 5.677860 5.677862
851
outcell: Cell angles (23,13,12) (deg): 48.1832 48.1832 48.1832
852
outcell: Cell volume (Ang**3) : 93.1810
853
Gamma-point calculation with interaction between periodic images
854
Some features might not work optimally:
855
e.g. DM initialization from atomic data
807
856
<dSpData1D:S at geom step 3
808
857
<sparsity:sparsity for geom step 3
809
858
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>
810
859
<dData1D:(new from dSpData1D) n=204, refcount: 1>
811
860
refcount: 1>
812
861
new_DM -- step: 3
813
Initializing Density Matrix...
814
DM filled with atomic data:
815
<dSpData2D:DM initialized from atoms
862
Re-using DM from previous geometries...
863
Number of DMs in history: 1
864
DM extrapolation coefficients:
865
1 1.00000
866
New DM after history re-use:
867
<dSpData2D:SpM extrapolated using coords
816
868
<sparsity:sparsity for geom step 3
817
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>
818
<dData2D:DM n=204 m=1, refcount: 1>
869
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 9>
870
<dData2D:(temp array for extrapolation) n=204 m=1, refcount: 1>
819
871
refcount: 1>
820
821
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59042789
822
872
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
823
873
New grid distribution: 1
824
874
1 1: 12 1: 6 1: 3
832
882
833
883
InitMesh: MESH = 24 x 24 x 24 = 13824
834
884
InitMesh: (bp) = 12 x 12 x 12 = 1728
835
InitMesh: Mesh cutoff (required, used) = 50.000 63.487 Ry
885
InitMesh: Mesh cutoff (required, used) = 50.000 63.485 Ry
836
886
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
837
887
New grid distribution: 2
838
888
1 6: 12 1: 6 1: 6
855
905
Setting up quadratic distribution...
856
906
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
857
907
PhiOnMesh: Number of (b)points on node 0 = 252
858
PhiOnMesh: nlist on node 0 = 5560
859
860
siesta: Eharris(eV) = -2966.557242
861
862
863
siesta: Eharris(eV) = -2966.557242
864
865
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
866
Geom step, scf iteration, dmax: 3 1 1.795358
908
PhiOnMesh: nlist on node 0 = 5555
909
910
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
911
scf: 1 -2955.457809 -2955.458795 -2955.458795 0.003720 -2.910055 0.062184
912
scf: 2 -2955.452317 -2955.457015 -2955.457015 0.007297 -2.917974 0.154840
913
scf: 3 -2955.459743 -2955.459116 -2955.459116 0.005188 -2.912399 0.007141
914
scf: 4 -2955.459121 -2955.459119 -2955.459119 0.000071 -2.912473 0.005600
915
scf: 5 -2955.459124 -2955.459121 -2955.459121 0.000122 -2.912569 0.002955
916
scf: 6 -2955.459123 -2955.459122 -2955.459122 0.000093 -2.912618 0.000931
917
918
SCF Convergence by DM+H criterion
919
max |DM_out - DM_in| : 0.0000933762
920
max |H_out - H_in| (eV) : 0.0009312661
921
SCF cycle converged after 6 iterations
867
922
868
923
Using DM_out to compute the final energy and forces
869
924
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
870
925
926
siesta: E_KS(eV) = -2955.4591
927
871
928
siesta: Atomic forces (eV/Ang):
872
1 -0.008574 0.020178 -0.010313
873
2 0.004597 -0.001578 -0.000252
874
3 -0.194446 0.154886 0.443546
875
4 0.139429 -0.157204 -0.278163
876
5 3.060377 -6.926382 0.149826
877
6 0.095340 4.059505 -6.497920
878
7 -2.910133 2.516458 6.025428
879
8 -3.086315 6.879702 0.122853
880
9 -0.061700 -4.012195 6.347017
881
10 2.933708 -2.643356 -6.010876
882
----------------------------------------
883
Tot -0.027716 -0.109986 0.291146
884
----------------------------------------
885
Max 6.926382
886
Res 3.329385 sqrt( Sum f_i^2 / 3N )
887
----------------------------------------
888
Max 6.926382 constrained
929
1 -0.012590 0.027343 -0.013523
930
2 0.003000 0.005592 0.003378
931
3 -0.211200 0.173426 0.478559
932
4 0.153856 -0.177528 -0.299559
933
5 3.430577 -7.721883 0.160700
934
6 0.094089 4.521709 -7.266766
935
7 -3.263118 2.813173 6.723330
936
8 -3.413492 7.687806 0.137615
937
9 -0.062499 -4.474947 7.083128
938
10 3.258226 -2.960896 -6.729943
939
----------------------------------------
940
Tot -0.023152 -0.106205 0.276919
941
----------------------------------------
942
Max 7.721883
943
Res 3.717282 sqrt( Sum f_i^2 / 3N )
944
----------------------------------------
945
Max 7.721883 constrained
889
946
890
Stress-tensor-Voigt (kbar): 717.81 449.37 417.46 146.50 47.26 92.28
891
(Free)E + p*V (eV/cell) -2976.3376
892
Target enthalpy (eV/cell) -2939.8198
947
Stress-tensor-Voigt (kbar): 161.22 -289.21 -345.10 248.30 77.52 158.24
948
(Free)E + p*V (eV/cell) -2946.2877
949
Target enthalpy (eV/cell) -2949.6433
893
950
894
951
siesta: Stress tensor (static) (eV/Ang**3):
895
0.449367 0.090577 0.057374
896
0.090577 0.282886 0.030686
897
0.057377 0.030686 0.263677
952
0.101982 0.154100 0.098552
953
0.154101 -0.178093 0.049581
954
0.098551 0.049577 -0.212326
898
955
899
siesta: Pressure (static): -531.89137889 kBar
956
siesta: Pressure (static): 154.04454796 kBar
900
957
901
958
siesta: Stress tensor (total) (eV/Ang**3):
902
0.448017 0.091440 0.057591
903
0.091439 0.280472 0.029499
904
0.057594 0.029499 0.260556
905
906
siesta: Pressure (total): -528.21406602 kBar
907
908
siesta: Temp_ion = 269.097 K
959
0.100622 0.154977 0.098762
960
0.154978 -0.180511 0.048386
961
0.098762 0.048382 -0.215391
962
963
siesta: Pressure (total): 157.69824733 kBar
964
965
siesta: Temp_ion = 269.305 K
909
966
910
967
====================================
911
968
Begin MD step = 4
912
969
====================================
913
970
914
971
outcoor: Atomic coordinates (fractional):
915
0.00128695 -0.00139725 0.00023901 1 1 Mg
916
0.49971148 0.50027613 0.49990437 1 2 Mg
917
0.25101633 0.24977967 0.24915141 2 3 C
918
-0.25112083 -0.24980066 -0.24878964 2 4 C
919
0.52731533 -0.02660098 0.24882610 3 5 O
920
0.24798610 0.52757175 -0.02546488 3 6 O
921
-0.02824720 0.25084480 0.52785853 3 7 O
922
-0.52733514 0.02742188 -0.25113315 3 8 O
923
-0.24883786 -0.52789326 0.02677156 3 9 O
924
0.02767744 -0.24963129 -0.52733852 3 10 O
972
0.00128639 -0.00139660 0.00023888 1 1 Mg
973
0.49971144 0.50027616 0.49990442 1 2 Mg
974
0.25101463 0.24977985 0.24915298 2 3 C
975
-0.25111924 -0.24980109 -0.24879085 2 4 C
976
0.52736156 -0.02664756 0.24882680 3 5 O
977
0.24798752 0.52761781 -0.02551276 3 6 O
978
-0.02829213 0.25084433 0.52790360 3 7 O
979
-0.52738125 0.02746800 -0.25113241 3 8 O
980
-0.24883865 -0.52793886 0.02681809 3 9 O
981
0.02772274 -0.24963143 -0.52738424 3 10 O
925
982
926
983
outcell: Unit cell vectors (Ang):
927
5.677109 0.000429 0.000283
928
3.785850 4.230477 0.000282
929
3.785853 1.692660 3.877091
984
5.677891 -0.000419 -0.000271
985
3.785738 4.231626 -0.000273
986
3.785742 1.692611 3.878364
930
987
931
outcell: Cell vector modules (Ang) : 5.677110 5.677112 5.677113
932
outcell: Cell angles (23,13,12) (deg): 48.1703 48.1703 48.1703
933
outcell: Cell volume (Ang**3) : 93.1039
934
Folding of H and S is implicitly performed
988
outcell: Cell vector modules (Ang) : 5.677891 5.677893 5.677894
989
outcell: Cell angles (23,13,12) (deg): 48.1874 48.1874 48.1875
990
outcell: Cell volume (Ang**3) : 93.1957
991
Gamma-point calculation with interaction between periodic images
992
Some features might not work optimally:
993
e.g. DM initialization from atomic data
935
994
<dSpData1D:S at geom step 4
936
995
<sparsity:sparsity for geom step 4
937
996
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>
938
997
<dData1D:(new from dSpData1D) n=204, refcount: 1>
939
998
refcount: 1>
940
999
new_DM -- step: 4
941
Initializing Density Matrix...
942
DM filled with atomic data:
943
<dSpData2D:DM initialized from atoms
1000
Re-using DM from previous geometries...
1001
Number of DMs in history: 1
1002
DM extrapolation coefficients:
1003
1 1.00000
1004
New DM after history re-use:
1005
<dSpData2D:SpM extrapolated using coords
944
1006
<sparsity:sparsity for geom step 4
945
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>
946
<dData2D:DM n=204 m=1, refcount: 1>
1007
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 9>
1008
<dData2D:(temp array for extrapolation) n=204 m=1, refcount: 1>
947
1009
refcount: 1>
948
949
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59120934
950
1010
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
951
1011
New grid distribution: 1
952
1012
1 1: 12 1: 6 1: 3
960
1020
961
1021
InitMesh: MESH = 24 x 24 x 24 = 13824
962
1022
InitMesh: (bp) = 12 x 12 x 12 = 1728
963
InitMesh: Mesh cutoff (required, used) = 50.000 63.492 Ry
1023
InitMesh: Mesh cutoff (required, used) = 50.000 63.487 Ry
964
1024
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
965
1025
New grid distribution: 2
966
1026
1 6: 12 1: 6 1: 6
983
1043
Setting up quadratic distribution...
984
1044
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
985
1045
PhiOnMesh: Number of (b)points on node 0 = 252
986
PhiOnMesh: nlist on node 0 = 5556
987
988
siesta: Eharris(eV) = -2966.562254
989
990
991
siesta: Eharris(eV) = -2966.562254
992
993
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
994
Geom step, scf iteration, dmax: 4 1 1.795518
1046
PhiOnMesh: nlist on node 0 = 5554
1047
1048
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1049
scf: 1 -2955.514136 -2955.475859 -2955.475859 0.003281 -2.879031 0.059406
1050
scf: 2 -2955.469392 -2955.474087 -2955.474087 0.006962 -2.882826 0.149869
1051
scf: 3 -2955.476813 -2955.476186 -2955.476186 0.004958 -2.879958 0.008202
1052
scf: 4 -2955.476192 -2955.476189 -2955.476189 0.000088 -2.879707 0.006225
1053
scf: 5 -2955.476194 -2955.476192 -2955.476192 0.000141 -2.879321 0.003067
1054
scf: 6 -2955.476193 -2955.476193 -2955.476193 0.000091 -2.879093 0.001048
1055
scf: 7 -2955.476193 -2955.476193 -2955.476193 0.000027 -2.879040 0.001065
1056
scf: 8 -2955.476193 -2955.476193 -2955.476193 0.000014 -2.879035 0.000879
1057
1058
SCF Convergence by DM+H criterion
1059
max |DM_out - DM_in| : 0.0000144160
1060
max |H_out - H_in| (eV) : 0.0008793657
1061
SCF cycle converged after 8 iterations
995
1062
996
1063
Using DM_out to compute the final energy and forces
997
1064
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
998
1065
1066
siesta: E_KS(eV) = -2955.4762
1067
999
1068
siesta: Atomic forces (eV/Ang):
1000
1 -0.017965 0.028883 -0.014796
1001
2 0.009285 -0.006900 0.003466
1002
3 -0.287830 0.232027 0.659192
1003
4 0.210165 -0.233665 -0.413429
1004
5 3.078204 -6.984928 0.205835
1005
6 0.136734 4.060220 -6.603995
1006
7 -2.855080 2.424007 5.944530
1007
8 -3.099407 6.915611 0.166256
1008
9 -0.091107 -3.978318 6.390537
1009
10 2.891062 -2.614524 -5.921319
1010
----------------------------------------
1011
Tot -0.025939 -0.157585 0.416278
1012
----------------------------------------
1013
Max 6.984928
1014
Res 3.331771 sqrt( Sum f_i^2 / 3N )
1015
----------------------------------------
1016
Max 6.984928 constrained
1069
1 -0.026326 0.044164 -0.011245
1070
2 0.009208 0.002635 0.006220
1071
3 -0.312117 0.258921 0.706236
1072
4 0.230516 -0.265318 -0.448711
1073
5 3.442129 -7.750513 0.222697
1074
6 0.139737 4.491800 -7.370754
1075
7 -3.190769 2.696095 6.592606
1076
8 -3.402591 7.704000 0.195836
1077
9 -0.092364 -4.418877 7.105009
1078
10 3.189563 -2.925236 -6.616493
1079
----------------------------------------
1080
Tot -0.013014 -0.162330 0.381401
1081
----------------------------------------
1082
Max 7.750513
1083
Res 3.705345 sqrt( Sum f_i^2 / 3N )
1084
----------------------------------------
1085
Max 7.750513 constrained
1017
1086
1018
Stress-tensor-Voigt (kbar): 718.25 447.19 420.76 146.68 50.13 90.24
1019
(Free)E + p*V (eV/cell) -2976.3517
1020
Target enthalpy (eV/cell) -2939.8160
1087
Stress-tensor-Voigt (kbar): 161.87 -290.06 -339.21 247.78 80.28 155.20
1088
(Free)E + p*V (eV/cell) -2946.4139
1089
Target enthalpy (eV/cell) -2949.6594
1021
1090
1022
1091
siesta: Stress tensor (static) (eV/Ang**3):
1023
0.449743 0.090541 0.056154
1024
0.090541 0.281616 0.032526
1025
0.056158 0.032525 0.265328
1092
0.102512 0.153596 0.096709
1093
0.153597 -0.178488 0.051355
1094
0.096709 0.051353 -0.209068
1026
1095
1027
siesta: Pressure (static): -532.29548944 kBar
1096
siesta: Pressure (static): 152.23168549 kBar
1028
1097
1029
1098
siesta: Stress tensor (total) (eV/Ang**3):
1030
0.448291 0.091551 0.056317
1031
0.091551 0.279109 0.031290
1032
0.056321 0.031288 0.262614
1033
1034
siesta: Pressure (total): -528.73097761 kBar
1035
1036
siesta: Temp_ion = 274.647 K
1099
0.101032 0.154651 0.096868
1100
0.154651 -0.181038 0.050110
1101
0.096868 0.050109 -0.211713
1102
1103
siesta: Pressure (total): 155.79684459 kBar
1104
1105
siesta: Temp_ion = 280.298 K
1037
1106
1038
1107
====================================
1039
1108
Begin MD step = 5
1040
1109
====================================
1041
1110
1042
1111
outcoor: Atomic coordinates (fractional):
1043
0.00171592 -0.00186289 0.00031851 1 1 Mg
1044
0.49961534 0.50036818 0.49987250 1 2 Mg
1045
0.25133794 0.24970468 0.24888741 2 3 C
1046
-0.25148167 -0.24973559 -0.24839786 2 4 C
1047
0.52746142 -0.02651321 0.24843920 3 5 O
1048
0.24732003 0.52780506 -0.02500088 3 6 O
1049
-0.02869368 0.25112323 0.52817820 3 7 O
1050
-0.52749070 0.02760323 -0.25150728 3 8 O
1051
-0.24845438 -0.52823040 0.02673873 3 9 O
1052
0.02793662 -0.24950892 -0.52748428 3 10 O
1112
0.00171461 -0.00186142 0.00031829 1 1 Mg
1113
0.49961524 0.50036824 0.49987264 1 2 Mg
1114
0.25133386 0.24970513 0.24889114 2 3 C
1115
-0.25147786 -0.24973662 -0.24840078 2 4 C
1116
0.52754301 -0.02659553 0.24844080 3 5 O
1117
0.24732344 0.52788623 -0.02508641 3 6 O
1118
-0.02877210 0.25112218 0.52825688 3 7 O
1119
-0.52757199 0.02768460 -0.25150548 3 8 O
1120
-0.24845615 -0.52831054 0.02682100 3 9 O
1121
0.02801607 -0.24950927 -0.52756478 3 10 O
1053
1122
1054
1123
outcell: Unit cell vectors (Ang):
1055
5.676629 0.000714 0.000474
1056
3.785742 4.229935 0.000467
1057
3.785750 1.692610 3.876513
1124
5.677932 -0.000700 -0.000449
1125
3.785557 4.231848 -0.000458
1126
3.785566 1.692527 3.878634
1058
1127
1059
outcell: Cell vector modules (Ang) : 5.676630 5.676636 5.676635
1060
outcell: Cell angles (23,13,12) (deg): 48.1646 48.1644 48.1646
1061
outcell: Cell volume (Ang**3) : 93.0624
1062
Folding of H and S is implicitly performed
1128
outcell: Cell vector modules (Ang) : 5.677932 5.677938 5.677936
1129
outcell: Cell angles (23,13,12) (deg): 48.1931 48.1929 48.1932
1130
outcell: Cell volume (Ang**3) : 93.2154
1131
Gamma-point calculation with interaction between periodic images
1132
Some features might not work optimally:
1133
e.g. DM initialization from atomic data
1063
1134
<dSpData1D:S at geom step 5
1064
1135
<sparsity:sparsity for geom step 5
1065
1136
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>
1066
1137
<dData1D:(new from dSpData1D) n=204, refcount: 1>
1067
1138
refcount: 1>
1068
1139
new_DM -- step: 5
1069
Initializing Density Matrix...
1070
DM filled with atomic data:
1071
<dSpData2D:DM initialized from atoms
1140
Re-using DM from previous geometries...
1141
Number of DMs in history: 1
1142
DM extrapolation coefficients:
1143
1 1.00000
1144
New DM after history re-use:
1145
<dSpData2D:SpM extrapolated using coords
1072
1146
<sparsity:sparsity for geom step 5
1073
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>
1074
<dData2D:DM n=204 m=1, refcount: 1>
1147
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 9>
1148
<dData2D:(temp array for extrapolation) n=204 m=1, refcount: 1>
1075
1149
refcount: 1>
1076
1077
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59225094
1078
1150
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1079
1151
New grid distribution: 1
1080
1152
1 1: 12 1: 6 1: 3
1088
1160
1089
1161
InitMesh: MESH = 24 x 24 x 24 = 13824
1090
1162
InitMesh: (bp) = 12 x 12 x 12 = 1728
1091
InitMesh: Mesh cutoff (required, used) = 50.000 63.499 Ry
1163
InitMesh: Mesh cutoff (required, used) = 50.000 63.490 Ry
1092
1164
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1093
1165
New grid distribution: 2
1094
1166
1 6: 12 1: 6 1: 6
1111
1183
Setting up quadratic distribution...
1112
1184
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1113
1185
PhiOnMesh: Number of (b)points on node 0 = 252
1114
PhiOnMesh: nlist on node 0 = 5557
1115
1116
siesta: Eharris(eV) = -2966.583755
1117
1118
1119
siesta: Eharris(eV) = -2966.583755
1120
1121
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1122
Geom step, scf iteration, dmax: 5 1 1.795671
1186
PhiOnMesh: nlist on node 0 = 5554
1187
1188
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1189
scf: 1 -2955.591754 -2955.514546 -2955.514546 0.003526 -2.858407 0.053912
1190
scf: 2 -2955.508446 -2955.512888 -2955.512888 0.006319 -2.857629 0.138240
1191
scf: 3 -2955.515480 -2955.514883 -2955.514883 0.004494 -2.857775 0.009248
1192
scf: 4 -2955.514893 -2955.514888 -2955.514888 0.000154 -2.857098 0.006505
1193
scf: 5 -2955.514893 -2955.514891 -2955.514891 0.000167 -2.856252 0.002890
1194
scf: 6 -2955.514891 -2955.514891 -2955.514891 0.000064 -2.855958 0.001433
1195
scf: 7 -2955.514892 -2955.514891 -2955.514891 0.000020 -2.855898 0.001177
1196
scf: 8 -2955.514892 -2955.514892 -2955.514892 0.000019 -2.855877 0.000963
1197
1198
SCF Convergence by DM+H criterion
1199
max |DM_out - DM_in| : 0.0000193510
1200
max |H_out - H_in| (eV) : 0.0009633441
1201
SCF cycle converged after 8 iterations
1123
1202
1124
1203
Using DM_out to compute the final energy and forces
1125
1204
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1126
1205
1206
siesta: E_KS(eV) = -2955.5149
1207
1127
1208
siesta: Atomic forces (eV/Ang):
1128
1 -0.026276 0.044977 -0.018088
1129
2 0.011322 -0.000854 -0.001565
1130
3 -0.377123 0.304182 0.859830
1131
4 0.274035 -0.304677 -0.535448
1132
5 3.084360 -7.022802 0.265429
1133
6 0.179195 4.039738 -6.683075
1134
7 -2.794518 2.326985 5.845826
1135
8 -3.099716 6.925287 0.214907
1136
9 -0.115383 -3.941729 6.413088
1137
10 2.840904 -2.581487 -5.820302
1138
----------------------------------------
1139
Tot -0.023200 -0.210381 0.540603
1140
----------------------------------------
1141
Max 7.022802
1142
Res 3.324913 sqrt( Sum f_i^2 / 3N )
1143
----------------------------------------
1144
Max 7.022802 constrained
1209
1 -0.038278 0.068226 -0.016153
1210
2 0.013981 -0.000979 0.007994
1211
3 -0.408373 0.341873 0.923675
1212
4 0.302277 -0.346838 -0.585245
1213
5 3.437597 -7.746567 0.290065
1214
6 0.180283 4.450720 -7.439780
1215
7 -3.077096 2.528049 6.419512
1216
8 -3.339340 7.647621 0.213662
1217
9 -0.118274 -4.353741 7.100590
1218
10 3.100324 -2.875654 -6.466776
1219
----------------------------------------
1220
Tot 0.053100 -0.287289 0.447544
1221
----------------------------------------
1222
Max 7.746567
1223
Res 3.672604 sqrt( Sum f_i^2 / 3N )
1224
----------------------------------------
1225
Max 7.746567 constrained
1145
1226
1146
Stress-tensor-Voigt (kbar): 719.02 446.53 425.88 146.08 52.86 88.16
1147
(Free)E + p*V (eV/cell) -2976.4407
1148
Target enthalpy (eV/cell) -2939.8198
1227
Stress-tensor-Voigt (kbar): 163.86 -288.48 -331.25 245.11 84.99 150.58
1228
(Free)E + p*V (eV/cell) -2946.6741
1229
Target enthalpy (eV/cell) -2949.6969
1149
1230
1150
1231
siesta: Stress tensor (static) (eV/Ang**3):
1151
0.450368 0.089956 0.054874
1152
0.089955 0.281453 0.034248
1153
0.054879 0.034247 0.268275
1232
0.103921 0.151673 0.093832
1233
0.151673 -0.177178 0.054301
1234
0.093832 0.054298 -0.204325
1154
1235
1155
siesta: Pressure (static): -534.11606012 kBar
1236
siesta: Pressure (static): 148.24653789 kBar
1156
1237
1157
1238
siesta: Stress tensor (total) (eV/Ang**3):
1158
0.448775 0.091175 0.055016
1159
0.091174 0.278698 0.032994
1160
0.055022 0.032993 0.265809
1161
1162
siesta: Pressure (total): -530.47673328 kBar
1163
1164
siesta: Temp_ion = 294.400 K
1239
0.102274 0.152981 0.093983
1240
0.152981 -0.180053 0.053047
1241
0.093983 0.053044 -0.206750
1242
1243
siesta: Pressure (total): 151.95662708 kBar
1244
1245
siesta: Temp_ion = 308.676 K
1165
1246
1166
1247
====================================
1167
1248
Begin MD step = 6
1168
1249
====================================
1169
1250
1170
1251
outcoor: Atomic coordinates (fractional):
1171
0.00214479 -0.00232836 0.00039788 1 1 Mg
1172
0.49951923 0.50046028 0.49984061 1 2 Mg
1173
0.25164516 0.24962844 0.24863918 2 3 C
1174
-0.25183186 -0.24967169 -0.24801578 2 4 C
1175
0.52769512 -0.02651634 0.24805578 3 5 O
1176
0.24665811 0.52812715 -0.02462953 3 6 O
1177
-0.02921927 0.25139894 0.52857933 3 7 O
1178
-0.52773579 0.02787179 -0.25187862 3 8 O
1179
-0.24807394 -0.52865364 0.02679505 3 9 O
1180
0.02827723 -0.24938702 -0.52771109 3 10 O
1252
0.00214223 -0.00232554 0.00039755 1 1 Mg
1253
0.49951912 0.50046028 0.49984093 1 2 Mg
1254
0.25163719 0.24962938 0.24864642 2 3 C
1255
-0.25182436 -0.24967370 -0.24802158 2 4 C
1256
0.52782118 -0.02664374 0.24805885 3 5 O
1257
0.24666470 0.52825262 -0.02476345 3 6 O
1258
-0.02933833 0.25139651 0.52869931 3 7 O
1259
-0.52786053 0.02799730 -0.25187557 3 8 O
1260
-0.24807731 -0.52877705 0.02692253 3 9 O
1261
0.02839915 -0.24938778 -0.52783509 3 10 O
1181
1262
1182
1263
outcell: Unit cell vectors (Ang):
1183
5.676029 0.001069 0.000716
1184
3.785607 4.229260 0.000696
1185
3.785623 1.692545 3.875791
1264
5.677980 -0.001050 -0.000666
1265
3.785329 4.232129 -0.000690
1266
3.785348 1.692420 3.878969
1186
1267
1187
outcell: Cell vector modules (Ang) : 5.676029 5.676043 5.676038
1188
outcell: Cell angles (23,13,12) (deg): 48.1575 48.1571 48.1575
1189
outcell: Cell volume (Ang**3) : 93.0107
1190
Folding of H and S is implicitly performed
1268
outcell: Cell vector modules (Ang) : 5.677981 5.677995 5.677988
1269
outcell: Cell angles (23,13,12) (deg): 48.2002 48.1998 48.2003
1270
outcell: Cell volume (Ang**3) : 93.2398
1271
Gamma-point calculation with interaction between periodic images
1272
Some features might not work optimally:
1273
e.g. DM initialization from atomic data
1191
1274
<dSpData1D:S at geom step 6
1192
1275
<sparsity:sparsity for geom step 6
1193
1276
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>
1194
1277
<dData1D:(new from dSpData1D) n=204, refcount: 1>
1195
1278
refcount: 1>
1196
1279
new_DM -- step: 6
1197
Initializing Density Matrix...
1198
DM filled with atomic data:
1199
<dSpData2D:DM initialized from atoms
1280
Re-using DM from previous geometries...
1281
Number of DMs in history: 1
1282
DM extrapolation coefficients:
1283
1 1.00000
1284
New DM after history re-use:
1285
<dSpData2D:SpM extrapolated using coords
1200
1286
<sparsity:sparsity for geom step 6
1201
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>
1202
<dData2D:DM n=204 m=1, refcount: 1>
1287
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 9>
1288
<dData2D:(temp array for extrapolation) n=204 m=1, refcount: 1>
1203
1289
refcount: 1>
1204
1205
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59355474
1206
1290
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1207
1291
New grid distribution: 1
1208
1292
1 1: 12 1: 6 1: 3
1216
1300
1217
1301
InitMesh: MESH = 24 x 24 x 24 = 13824
1218
1302
InitMesh: (bp) = 12 x 12 x 12 = 1728
1219
InitMesh: Mesh cutoff (required, used) = 50.000 63.507 Ry
1303
InitMesh: Mesh cutoff (required, used) = 50.000 63.494 Ry
1220
1304
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1221
1305
New grid distribution: 2
1222
1306
1 6: 12 1: 6 1: 6
1239
1323
Setting up quadratic distribution...
1240
1324
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1241
1325
PhiOnMesh: Number of (b)points on node 0 = 252
1242
PhiOnMesh: nlist on node 0 = 5564
1243
1244
siesta: Eharris(eV) = -2966.621778
1245
1246
1247
siesta: Eharris(eV) = -2966.621778
1248
1249
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1250
Geom step, scf iteration, dmax: 6 1 1.795818
1326
PhiOnMesh: nlist on node 0 = 5550
1327
1328
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1329
scf: 1 -2955.689502 -2955.574140 -2955.574140 0.003826 -2.848445 0.048859
1330
scf: 2 -2955.568260 -2955.572600 -2955.572600 0.005859 -2.843292 0.127516
1331
scf: 3 -2945.419432 -2945.399475 -2945.399475 0.004080 -2.846277 6.815577
1332
scf: 4 -2945.400080 -2945.399777 -2945.399777 0.000010 -2.846274 6.815234
1333
scf: 5 -2945.394738 -2945.397264 -2945.397264 0.000432 -2.845719 6.827519
1334
scf: 6 -2945.361025 -2945.379402 -2945.379402 0.002631 -2.842330 6.902690
1335
scf: 7 -2954.553777 -2955.193369 -2955.193369 0.085160 -2.829466 2.664265
1336
scf: 8 -2955.553837 -2955.389627 -2955.389627 0.031957 -2.829106 1.706889
1337
scf: 9 -2955.604013 -2955.510640 -2955.510640 0.028251 -2.834870 0.826941
1338
scf: 10 -2955.574216 -2955.545093 -2955.545093 0.011756 -2.843480 0.517784
1339
scf: 11 -2955.590601 -2955.571423 -2955.571423 0.018103 -2.856450 0.139989
1340
scf: 12 -2955.575722 -2955.573828 -2955.573828 0.005621 -2.856444 0.068562
1341
scf: 13 -2955.574325 -2955.574089 -2955.574089 0.001061 -2.853976 0.049647
1342
scf: 14 -2955.574579 -2955.574367 -2955.574367 0.001409 -2.848825 0.032576
1343
scf: 15 -2955.574524 -2955.574448 -2955.574448 0.000833 -2.847099 0.022466
1344
scf: 16 -2955.574587 -2955.574518 -2955.574518 0.001621 -2.844730 0.012980
1345
scf: 17 -2955.574524 -2955.574521 -2955.574521 0.000354 -2.843976 0.006533
1346
scf: 18 -2955.574524 -2955.574523 -2955.574523 0.000128 -2.843718 0.005191
1347
scf: 19 -2955.574524 -2955.574523 -2955.574523 0.000076 -2.843594 0.003624
1348
scf: 20 -2955.574524 -2955.574523 -2955.574523 0.000053 -2.843545 0.002437
1349
scf: 21 -2955.574524 -2955.574524 -2955.574524 0.000025 -2.843510 0.001697
1350
scf: 22 -2955.574524 -2955.574524 -2955.574524 0.000016 -2.843494 0.001168
1351
scf: 23 -2955.574524 -2955.574524 -2955.574524 0.000013 -2.843491 0.000887
1352
1353
SCF Convergence by DM+H criterion
1354
max |DM_out - DM_in| : 0.0000129581
1355
max |H_out - H_in| (eV) : 0.0008873385
1356
SCF cycle converged after 23 iterations
1251
1357
1252
1358
Using DM_out to compute the final energy and forces
1253
1359
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1254
1360
1361
siesta: E_KS(eV) = -2955.5745
1362
1255
1363
siesta: Atomic forces (eV/Ang):
1256
1 -0.026021 0.054635 -0.021036
1257
2 0.007485 -0.003510 0.004896
1258
3 -0.460817 0.371342 1.045206
1259
4 0.335881 -0.373138 -0.655583
1260
5 3.079067 -7.030040 0.328155
1261
6 0.216463 4.014961 -6.744007
1262
7 -2.691752 2.179879 5.701368
1263
8 -3.091947 6.921147 0.257299
1264
9 -0.140004 -3.890253 6.415037
1265
10 2.784456 -2.541847 -5.709707
1266
----------------------------------------
1267
Tot 0.012810 -0.296823 0.621628
1268
----------------------------------------
1269
Max 7.030040
1270
Res 3.306256 sqrt( Sum f_i^2 / 3N )
1271
----------------------------------------
1272
Max 7.030040 constrained
1364
1 -0.048665 0.088797 -0.021528
1365
2 0.022934 -0.004786 0.008294
1366
3 -0.500260 0.417421 1.122825
1367
4 0.371585 -0.423263 -0.712919
1368
5 3.415428 -7.704356 0.349188
1369
6 0.216865 4.383548 -7.468197
1370
7 -2.976851 2.400036 6.181978
1371
8 -3.290678 7.591334 0.266174
1372
9 -0.152103 -4.208156 7.030601
1373
10 3.005830 -2.820071 -6.302103
1374
----------------------------------------
1375
Tot 0.064084 -0.279495 0.454313
1376
----------------------------------------
1377
Max 7.704356
1378
Res 3.623693 sqrt( Sum f_i^2 / 3N )
1379
----------------------------------------
1380
Max 7.704356 constrained
1273
1381
1274
Stress-tensor-Voigt (kbar): 721.52 447.61 431.83 144.34 56.58 85.01
1275
(Free)E + p*V (eV/cell) -2976.6158
1276
Target enthalpy (eV/cell) -2939.8311
1382
Stress-tensor-Voigt (kbar): 164.56 -285.40 -319.76 243.26 86.20 147.04
1383
(Free)E + p*V (eV/cell) -2947.0277
1384
Target enthalpy (eV/cell) -2949.7550
1277
1385
1278
1386
siesta: Stress tensor (static) (eV/Ang**3):
1279
0.452100 0.088604 0.052896
1280
0.088603 0.282532 0.036550
1281
0.052903 0.036548 0.271900
1387
0.104567 0.150196 0.091589
1388
0.150199 -0.174742 0.055017
1389
0.091587 0.055021 -0.197173
1282
1390
1283
siesta: Pressure (static): -537.55358762 kBar
1391
siesta: Pressure (static): 142.78086043 kBar
1284
1392
1285
1393
siesta: Stress tensor (total) (eV/Ang**3):
1286
0.450330 0.090093 0.053052
1287
0.090092 0.279373 0.035313
1288
0.053059 0.035312 0.269522
1289
1290
siesta: Pressure (total): -533.65069586 kBar
1291
1292
siesta: Temp_ion = 328.219 K
1394
0.102710 0.151829 0.091774
1395
0.151832 -0.178130 0.053798
1396
0.091772 0.053801 -0.199576
1397
1398
siesta: Pressure (total): 146.86570547 kBar
1399
1400
siesta: Temp_ion = 353.824 K
1293
1401
1294
1402
====================================
1295
1403
Begin MD step = 7
1296
1404
====================================
1297
1405
1298
1406
outcoor: Atomic coordinates (fractional):
1299
0.00257357 -0.00279363 0.00047711 1 1 Mg
1300
0.49942310 0.50055241 0.49980874 1 2 Mg
1301
0.25193481 0.24955071 0.24841015 2 3 C
1302
-0.25216898 -0.24960924 -0.24764558 2 4 C
1303
0.52801619 -0.02661091 0.24767667 3 5 O
1304
0.24600116 0.52853819 -0.02435171 3 6 O
1305
-0.02982109 0.25167089 0.52906005 3 7 O
1306
-0.52807065 0.02822738 -0.25224659 3 8 O
1307
-0.24769719 -0.52916248 0.02694064 3 9 O
1308
0.02869789 -0.24926569 -0.52801752 3 10 O
1407
0.00256906 -0.00278877 0.00047660 1 1 Mg
1408
0.49942314 0.50055222 0.49980930 1 2 Mg
1409
0.25192112 0.24955241 0.24842251 2 3 C
1410
-0.25215603 -0.24961268 -0.24765561 2 4 C
1411
0.52819513 -0.02679196 0.24768179 3 5 O
1412
0.24601240 0.52871624 -0.02454424 3 6 O
1413
-0.02998740 0.25166703 0.52922754 3 7 O
1414
-0.52824619 0.02840505 -0.25224196 3 8 O
1415
-0.24770332 -0.52933611 0.02712169 3 9 O
1416
0.02886967 -0.24926716 -0.52819286 3 10 O
1309
1417
1310
1418
outcell: Unit cell vectors (Ang):
1311
5.675307 0.001495 0.001011
1312
3.785445 4.228452 0.000971
1313
3.785472 1.692465 3.874921
1419
5.678037 -0.001468 -0.000921
1420
3.785056 4.232466 -0.000969
1421
3.785089 1.692289 3.879364
1314
1422
1315
outcell: Cell vector modules (Ang) : 5.675308 5.675333 5.675319
1316
outcell: Cell angles (23,13,12) (deg): 48.1489 48.1482 48.1490
1317
outcell: Cell volume (Ang**3) : 92.9485
1318
Folding of H and S is implicitly performed
1423
outcell: Cell vector modules (Ang) : 5.678037 5.678065 5.678046
1424
outcell: Cell angles (23,13,12) (deg): 48.2087 48.2078 48.2088
1425
outcell: Cell volume (Ang**3) : 93.2690
1426
Gamma-point calculation with interaction between periodic images
1427
Some features might not work optimally:
1428
e.g. DM initialization from atomic data
1319
1429
<dSpData1D:S at geom step 7
1320
1430
<sparsity:sparsity for geom step 7
1321
1431
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>
1322
1432
<dData1D:(new from dSpData1D) n=204, refcount: 1>
1323
1433
refcount: 1>
1324
1434
new_DM -- step: 7
1325
Initializing Density Matrix...
1326
DM filled with atomic data:
1327
<dSpData2D:DM initialized from atoms
1435
Re-using DM from previous geometries...
1436
Number of DMs in history: 1
1437
DM extrapolation coefficients:
1438
1 1.00000
1439
New DM after history re-use:
1440
<dSpData2D:SpM extrapolated using coords
1328
1441
<sparsity:sparsity for geom step 7
1329
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>
1330
<dData2D:DM n=204 m=1, refcount: 1>
1442
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 9>
1443
<dData2D:(temp array for extrapolation) n=204 m=1, refcount: 1>
1331
1444
refcount: 1>
1332
1333
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59512401
1334
1445
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1335
1446
New grid distribution: 1
1336
1447
1 1: 12 1: 6 1: 3
1344
1455
1345
1456
InitMesh: MESH = 24 x 24 x 24 = 13824
1346
1457
InitMesh: (bp) = 12 x 12 x 12 = 1728
1347
InitMesh: Mesh cutoff (required, used) = 50.000 63.517 Ry
1458
InitMesh: Mesh cutoff (required, used) = 50.000 63.498 Ry
1348
1459
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1349
1460
New grid distribution: 2
1350
1461
1 6: 12 1: 6 1: 6
1367
1478
Setting up quadratic distribution...
1368
1479
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1369
1480
PhiOnMesh: Number of (b)points on node 0 = 252
1370
PhiOnMesh: nlist on node 0 = 5582
1371
1372
siesta: Eharris(eV) = -2966.676009
1373
1374
1375
siesta: Eharris(eV) = -2966.676009
1376
1377
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1378
Geom step, scf iteration, dmax: 7 1 1.795962
1481
PhiOnMesh: nlist on node 0 = 5547
1482
1483
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1484
scf: 1 -2955.805715 -2955.653226 -2955.653226 0.004830 -2.849427 0.048111
1485
scf: 2 -2955.647592 -2955.651801 -2955.651801 0.005828 -2.840183 0.117880
1486
scf: 3 -2955.654217 -2955.653636 -2955.653636 0.004014 -2.845758 0.010587
1487
scf: 4 -2955.653657 -2955.653648 -2955.653648 0.000320 -2.844009 0.006232
1488
scf: 5 -2955.653650 -2955.653650 -2955.653650 0.000190 -2.842749 0.002912
1489
scf: 6 -2955.653650 -2955.653650 -2955.653650 0.000034 -2.842511 0.002109
1490
scf: 7 -2955.653651 -2955.653650 -2955.653650 0.000030 -2.842402 0.001630
1491
scf: 8 -2955.653651 -2955.653651 -2955.653651 0.000022 -2.842296 0.001183
1492
scf: 9 -2955.653651 -2955.653651 -2955.653651 0.000023 -2.842240 0.000888
1493
1494
SCF Convergence by DM+H criterion
1495
max |DM_out - DM_in| : 0.0000228173
1496
max |H_out - H_in| (eV) : 0.0008875863
1497
SCF cycle converged after 9 iterations
1379
1498
1380
1499
Using DM_out to compute the final energy and forces
1381
1500
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1382
1501
1502
siesta: E_KS(eV) = -2955.6537
1503
1383
1504
siesta: Atomic forces (eV/Ang):
1384
1 -0.033163 0.074495 -0.020951
1385
2 0.008400 -0.007228 0.005348
1386
3 -0.533712 0.435528 1.217685
1387
4 0.391458 -0.436598 -0.763656
1388
5 3.063216 -7.016114 0.383785
1389
6 0.248584 3.978997 -6.776185
1390
7 -2.622194 2.073366 5.584451
1391
8 -3.067685 6.886761 0.304227
1392
9 -0.163869 -3.830309 6.401979
1393
10 2.714421 -2.497407 -5.571674
1394
----------------------------------------
1395
Tot 0.005457 -0.338509 0.765011
1396
----------------------------------------
1397
Max 7.016114
1398
Res 3.281679 sqrt( Sum f_i^2 / 3N )
1399
----------------------------------------
1400
Max 7.016114 constrained
1505
1 -0.060638 0.114593 -0.026085
1506
2 0.028592 -0.010116 0.016317
1507
3 -0.580823 0.486363 1.303824
1508
4 0.428791 -0.490999 -0.826498
1509
5 3.384170 -7.637307 0.409445
1510
6 0.253096 4.306247 -7.474418
1511
7 -2.806604 2.168359 5.950050
1512
8 -3.214877 7.442843 0.343778
1513
9 -0.179456 -4.099076 6.964737
1514
10 2.846403 -2.700013 -6.018701
1515
----------------------------------------
1516
Tot 0.098652 -0.419106 0.642449
1517
----------------------------------------
1518
Max 7.637307
1519
Res 3.552532 sqrt( Sum f_i^2 / 3N )
1520
----------------------------------------
1521
Max 7.637307 constrained
1401
1522
1402
Stress-tensor-Voigt (kbar): 722.99 448.49 438.24 143.21 59.03 82.33
1403
(Free)E + p*V (eV/cell) -2976.7789
1404
Target enthalpy (eV/cell) -2939.8492
1523
Stress-tensor-Voigt (kbar): 168.18 -277.52 -307.08 237.84 90.10 141.33
1524
(Free)E + p*V (eV/cell) -2947.5732
1525
Target enthalpy (eV/cell) -2949.8323
1405
1526
1406
1527
siesta: Stress tensor (static) (eV/Ang**3):
1407
0.453234 0.087566 0.051175
1408
0.087565 0.283640 0.038029
1409
0.051183 0.038027 0.275975
1528
0.107075 0.146420 0.087951
1529
0.146420 -0.169132 0.057379
1530
0.087951 0.057375 -0.189086
1410
1531
1411
siesta: Pressure (static): -540.92689033 kBar
1532
siesta: Pressure (static): 134.12614847 kBar
1412
1533
1413
1534
siesta: Stress tensor (total) (eV/Ang**3):
1414
0.451250 0.089382 0.051377
1415
0.089381 0.279921 0.036848
1416
0.051385 0.036846 0.273526
1417
1418
siesta: Pressure (total): -536.57316153 kBar
1419
1420
siesta: Temp_ion = 375.850 K
1535
0.104969 0.148446 0.088210
1536
0.148446 -0.173214 0.056239
1537
0.088210 0.056235 -0.191662
1538
1539
siesta: Pressure (total): 138.80724719 kBar
1540
1541
siesta: Temp_ion = 414.684 K
1421
1542
1422
1543
====================================
1423
1544
Begin MD step = 8
1424
1545
====================================
1425
1546
1426
1547
outcoor: Atomic coordinates (fractional):
1427
0.00300216 -0.00325860 0.00055621 1 1 Mg
1428
0.49932697 0.50064454 0.49977690 1 2 Mg
1429
0.25220400 0.24947128 0.24820349 2 3 C
1430
-0.25249084 -0.24954851 -0.24728924 2 4 C
1431
0.52842419 -0.02679714 0.24730259 3 5 O
1432
0.24534990 0.52903802 -0.02416795 3 6 O
1433
-0.03049709 0.25193840 0.52961886 3 7 O
1434
-0.52849515 0.02866946 -0.25261059 3 8 O
1435
-0.24732475 -0.52975623 0.02717542 3 9 O
1436
0.02919692 -0.24914514 -0.52840178 3 10 O
1548
0.00299490 -0.00325084 0.00055539 1 1 Mg
1549
0.49932736 0.50064399 0.49977782 1 2 Mg
1550
0.25218252 0.24947405 0.24822274 2 3 C
1551
-0.25247056 -0.24955386 -0.24730497 2 4 C
1552
0.52866362 -0.02703964 0.24731044 3 5 O
1553
0.24536761 0.52927609 -0.02442883 3 6 O
1554
-0.03071441 0.25193205 0.52983834 3 7 O
1555
-0.52872737 0.02890547 -0.25260355 3 8 O
1556
-0.24733501 -0.52998589 0.02741750 3 9 O
1557
0.02942348 -0.24914745 -0.52863411 3 10 O
1437
1558
1438
1559
outcell: Unit cell vectors (Ang):
1439
5.674464 0.001993 0.001359
1440
3.785255 4.227513 0.001289
1441
3.785298 1.692368 3.873902
1560
5.678099 -0.001952 -0.001210
1561
3.784738 4.232859 -0.001293
1562
3.784791 1.692132 3.879817
1442
1563
1443
outcell: Cell vector modules (Ang) : 5.674464 5.674507 5.674479
1444
outcell: Cell angles (23,13,12) (deg): 48.1389 48.1377 48.1391
1445
outcell: Cell volume (Ang**3) : 92.8759
1446
Folding of H and S is implicitly performed
1564
outcell: Cell vector modules (Ang) : 5.678099 5.678146 5.678110
1565
outcell: Cell angles (23,13,12) (deg): 48.2185 48.2171 48.2188
1566
outcell: Cell volume (Ang**3) : 93.3025
1567
Gamma-point calculation with interaction between periodic images
1568
Some features might not work optimally:
1569
e.g. DM initialization from atomic data
1447
1570
<dSpData1D:S at geom step 8
1448
1571
<sparsity:sparsity for geom step 8
1449
1572
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>
1450
1573
<dData1D:(new from dSpData1D) n=204, refcount: 1>
1451
1574
refcount: 1>
1452
1575
new_DM -- step: 8
1453
Initializing Density Matrix...
1454
DM filled with atomic data:
1455
<dSpData2D:DM initialized from atoms
1576
Re-using DM from previous geometries...
1577
Number of DMs in history: 1
1578
DM extrapolation coefficients:
1579
1 1.00000
1580
New DM after history re-use:
1581
<dSpData2D:SpM extrapolated using coords
1456
1582
<sparsity:sparsity for geom step 8
1457
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>
1458
<dData2D:DM n=204 m=1, refcount: 1>
1583
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 9>
1584
<dData2D:(temp array for extrapolation) n=204 m=1, refcount: 1>
1459
1585
refcount: 1>
1460
1461
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59696216
1462
1586
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1463
1587
New grid distribution: 1
1464
1588
1 1: 12 1: 6 1: 3
1472
1596
1473
1597
InitMesh: MESH = 24 x 24 x 24 = 13824
1474
1598
InitMesh: (bp) = 12 x 12 x 12 = 1728
1475
InitMesh: Mesh cutoff (required, used) = 50.000 63.529 Ry
1599
InitMesh: Mesh cutoff (required, used) = 50.000 63.503 Ry
1476
1600
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1477
1601
New grid distribution: 2
1478
1602
1 6: 12 1: 6 1: 6
1495
1619
Setting up quadratic distribution...
1496
1620
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1497
1621
PhiOnMesh: Number of (b)points on node 0 = 252
1498
PhiOnMesh: nlist on node 0 = 5585
1499
1500
siesta: Eharris(eV) = -2966.746068
1501
1502
1503
siesta: Eharris(eV) = -2966.746068
1504
1505
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1506
Geom step, scf iteration, dmax: 8 1 1.796110
1622
PhiOnMesh: nlist on node 0 = 5554
1623
1624
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1625
scf: 1 -2955.937912 -2955.749819 -2955.749819 0.005912 -2.861541 0.048909
1626
scf: 2 -2955.744334 -2955.748469 -2955.748469 0.005904 -2.847795 0.113921
1627
scf: 3 -2955.750900 -2955.750310 -2955.750310 0.003998 -2.856121 0.010747
1628
scf: 4 -2955.750335 -2955.750325 -2955.750325 0.000390 -2.853861 0.005823
1629
scf: 5 -2955.750326 -2955.750326 -2955.750326 0.000164 -2.852647 0.003013
1630
scf: 6 -2955.750327 -2955.750327 -2955.750327 0.000031 -2.852409 0.002305
1631
scf: 7 -2955.750328 -2955.750327 -2955.750327 0.000033 -2.852254 0.001769
1632
scf: 8 -2955.750328 -2955.750327 -2955.750327 0.000024 -2.852096 0.001248
1633
scf: 9 -2955.750328 -2955.750328 -2955.750328 0.000025 -2.852012 0.000919
1634
1635
SCF Convergence by DM+H criterion
1636
max |DM_out - DM_in| : 0.0000252453
1637
max |H_out - H_in| (eV) : 0.0009185348
1638
SCF cycle converged after 9 iterations
1507
1639
1508
1640
Using DM_out to compute the final energy and forces
1509
1641
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1510
1642
1643
siesta: E_KS(eV) = -2955.7503
1644
1511
1645
siesta: Atomic forces (eV/Ang):
1512
1 -0.044825 0.087727 -0.015654
1513
2 0.014593 -0.012168 0.001232
1514
3 -0.601606 0.494074 1.370030
1515
4 0.440633 -0.497074 -0.862324
1516
5 3.039369 -6.984623 0.437077
1517
6 0.282815 3.923138 -6.784256
1518
7 -2.537873 1.958898 5.395360
1519
8 -3.031776 6.832284 0.350312
1520
9 -0.196843 -3.699602 6.328893
1521
10 2.644208 -2.449386 -5.428450
1522
----------------------------------------
1523
Tot 0.008695 -0.346732 0.792221
1524
----------------------------------------
1525
Max 6.984623
1526
Res 3.240430 sqrt( Sum f_i^2 / 3N )
1527
----------------------------------------
1528
Max 6.984623 constrained
1646
1 -0.062027 0.127751 -0.028870
1647
2 0.033477 -0.012254 0.019361
1648
3 -0.648414 0.547577 1.454187
1649
4 0.480484 -0.553844 -0.930012
1650
5 3.292197 -7.477936 0.497335
1651
6 0.295299 4.131466 -7.401358
1652
7 -2.711930 2.029442 5.757041
1653
8 -3.098342 7.276986 0.365028
1654
9 -0.213412 -3.860620 6.755144
1655
10 2.734995 -2.628820 -5.829837
1656
----------------------------------------
1657
Tot 0.102327 -0.420252 0.658019
1658
----------------------------------------
1659
Max 7.477936
1660
Res 3.461531 sqrt( Sum f_i^2 / 3N )
1661
----------------------------------------
1662
Max 7.477936 constrained
1529
1663
1530
Stress-tensor-Voigt (kbar): 725.35 452.34 448.58 141.86 59.72 79.17
1531
(Free)E + p*V (eV/cell) -2977.0945
1532
Target enthalpy (eV/cell) -2939.8739
1664
Stress-tensor-Voigt (kbar): 171.33 -264.73 -292.96 231.84 90.50 136.68
1665
(Free)E + p*V (eV/cell) -2948.2506
1666
Target enthalpy (eV/cell) -2949.9269
1533
1667
1534
1668
siesta: Stress tensor (static) (eV/Ang**3):
1535
0.454954 0.086344 0.049127
1536
0.086342 0.286754 0.038366
1537
0.049136 0.038364 0.282657
1669
0.109325 0.142221 0.084943
1670
0.142222 -0.160282 0.057501
1671
0.084943 0.057497 -0.179915
1538
1672
1539
siesta: Pressure (static): -547.07696961 kBar
1673
siesta: Pressure (static): 123.30032430 kBar
1540
1674
1541
1675
siesta: Stress tensor (total) (eV/Ang**3):
1542
0.452721 0.088545 0.049407
1543
0.088544 0.282324 0.037278
1544
0.049417 0.037276 0.279978
1545
1546
siesta: Pressure (total): -542.08801583 kBar
1547
1548
siesta: Temp_ion = 436.821 K
1676
0.106935 0.144700 0.085311
1677
0.144700 -0.165227 0.056486
1678
0.085311 0.056483 -0.182849
1679
1680
siesta: Pressure (total): 128.78492239 kBar
1681
1682
siesta: Temp_ion = 489.896 K
1549
1683
1550
1684
====================================
1551
1685
Begin MD step = 9
1552
1686
====================================
1553
1687
1554
1688
outcoor: Atomic coordinates (fractional):
1555
0.00343044 -0.00372321 0.00063522 1 1 Mg
1556
0.49923091 0.50073666 0.49974505 1 2 Mg
1557
0.25245006 0.24939001 0.24802204 2 3 C
1558
-0.25279542 -0.24948978 -0.24694855 2 4 C
1559
0.52891850 -0.02707505 0.24693425 3 5 O
1560
0.24470510 0.52962615 -0.02407845 3 6 O
1561
-0.03124461 0.25220108 0.53025330 3 7 O
1562
-0.52900889 0.02919722 -0.25296998 3 8 O
1563
-0.24695760 -0.53043298 0.02749852 3 9 O
1564
0.02977261 -0.24902553 -0.52886202 3 10 O
1689
0.00341965 -0.00371162 0.00063390 1 1 Mg
1690
0.49923179 0.50073556 0.49974652 1 2 Mg
1691
0.25241872 0.24939423 0.24804991 2 3 C
1692
-0.25276579 -0.24949755 -0.24697159 2 4 C
1693
0.52922387 -0.02738517 0.24694605 3 5 O
1694
0.24473182 0.52992946 -0.02441617 3 6 O
1695
-0.03151615 0.25219089 0.53052895 3 7 O
1696
-0.52930164 0.02949625 -0.25296004 3 8 O
1697
-0.24697357 -0.53072214 0.02780702 3 9 O
1698
0.03005783 -0.24902880 -0.52915615 3 10 O
1565
1699
1566
1700
outcell: Unit cell vectors (Ang):
1567
5.673497 0.002564 0.001763
1568
3.785039 4.226440 0.001654
1569
3.785103 1.692255 3.872731
1701
5.678164 -0.002498 -0.001531
1702
3.784376 4.233304 -0.001662
1703
3.784455 1.691951 3.880323
1570
1704
1571
outcell: Cell vector modules (Ang) : 5.673498 5.673563 5.673516
1572
outcell: Cell angles (23,13,12) (deg): 48.1275 48.1256 48.1277
1573
outcell: Cell volume (Ang**3) : 92.7927
1574
Folding of H and S is implicitly performed
1705
outcell: Cell vector modules (Ang) : 5.678165 5.678236 5.678178
1706
outcell: Cell angles (23,13,12) (deg): 48.2297 48.2274 48.2300
1707
outcell: Cell volume (Ang**3) : 93.3403
1708
Gamma-point calculation with interaction between periodic images
1709
Some features might not work optimally:
1710
e.g. DM initialization from atomic data
1575
1711
<dSpData1D:S at geom step 9
1576
1712
<sparsity:sparsity for geom step 9
1577
1713
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>
1578
1714
<dData1D:(new from dSpData1D) n=204, refcount: 1>
1579
1715
refcount: 1>
1580
1716
new_DM -- step: 9
1581
Initializing Density Matrix...
1582
DM filled with atomic data:
1583
<dSpData2D:DM initialized from atoms
1717
Re-using DM from previous geometries...
1718
Number of DMs in history: 1
1719
DM extrapolation coefficients:
1720
1 1.00000
1721
New DM after history re-use:
1722
<dSpData2D:SpM extrapolated using coords
1584
1723
<sparsity:sparsity for geom step 9
1585
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>
1586
<dData2D:DM n=204 m=1, refcount: 1>
1724
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 9>
1725
<dData2D:(temp array for extrapolation) n=204 m=1, refcount: 1>
1587
1726
refcount: 1>
1588
1589
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59907474
1590
1727
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1591
1728
New grid distribution: 1
1592
1729
1 1: 12 1: 6 1: 3
1600
1737
1601
1738
InitMesh: MESH = 24 x 24 x 24 = 13824
1602
1739
InitMesh: (bp) = 12 x 12 x 12 = 1728
1603
InitMesh: Mesh cutoff (required, used) = 50.000 63.542 Ry
1740
InitMesh: Mesh cutoff (required, used) = 50.000 63.510 Ry
1604
1741
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1605
1742
New grid distribution: 2
1606
1743
1 6: 12 1: 6 1: 6
1623
1760
Setting up quadratic distribution...
1624
1761
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1625
1762
PhiOnMesh: Number of (b)points on node 0 = 252
1626
PhiOnMesh: nlist on node 0 = 5585
1627
1628
siesta: Eharris(eV) = -2966.831053
1629
1630
1631
siesta: Eharris(eV) = -2966.831053
1632
1633
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1634
Geom step, scf iteration, dmax: 9 1 1.796265
1763
PhiOnMesh: nlist on node 0 = 5548
1764
1765
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1766
scf: 1 -2956.083754 -2955.861824 -2955.861824 0.006913 -2.884650 0.053387
1767
scf: 2 -2955.856421 -2955.860549 -2955.860549 0.006779 -2.866540 0.111417
1768
scf: 3 -2955.863008 -2955.862390 -2955.862390 0.004282 -2.877399 0.011041
1769
scf: 4 -2955.862416 -2955.862407 -2955.862407 0.000417 -2.874748 0.005494
1770
scf: 5 -2955.862407 -2955.862407 -2955.862407 0.000131 -2.873600 0.003088
1771
scf: 6 -2955.862409 -2955.862408 -2955.862408 0.000033 -2.873332 0.002392
1772
scf: 7 -2955.862409 -2955.862409 -2955.862409 0.000038 -2.873121 0.001788
1773
scf: 8 -2955.862409 -2955.862409 -2955.862409 0.000028 -2.872909 0.001202
1774
scf: 9 -2955.862409 -2955.862409 -2955.862409 0.000028 -2.872797 0.000847
1775
1776
SCF Convergence by DM+H criterion
1777
max |DM_out - DM_in| : 0.0000278001
1778
max |H_out - H_in| (eV) : 0.0008465559
1779
SCF cycle converged after 9 iterations
1635
1780
1636
1781
Using DM_out to compute the final energy and forces
1637
1782
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1638
1783
1784
siesta: E_KS(eV) = -2955.8624
1785
1639
1786
siesta: Atomic forces (eV/Ang):
1640
1 -0.053164 0.103660 -0.027232
1641
2 0.017989 -0.025652 0.008804
1642
3 -0.660180 0.545546 1.504266
1643
4 0.481423 -0.546570 -0.945305
1644
5 3.004218 -6.925419 0.490191
1645
6 0.311156 3.858415 -6.768412
1646
7 -2.392720 1.759392 5.206095
1647
8 -2.970296 6.687874 0.420741
1648
9 -0.222653 -3.602713 6.269993
1649
10 2.568645 -2.397535 -5.285297
1650
----------------------------------------
1651
Tot 0.084418 -0.543002 0.873844
1652
----------------------------------------
1653
Max 6.925419
1654
Res 3.187121 sqrt( Sum f_i^2 / 3N )
1655
----------------------------------------
1656
Max 6.925419 constrained
1787
1 -0.074658 0.148469 -0.031400
1788
2 0.039960 -0.020886 0.023641
1789
3 -0.704609 0.604822 1.586580
1790
4 0.524309 -0.609692 -1.016489
1791
5 3.210687 -7.285513 0.534357
1792
6 0.350247 3.890251 -7.274256
1793
7 -2.591765 1.883996 5.417633
1794
8 -2.989320 7.011591 0.484689
1795
9 -0.238336 -3.723828 6.638078
1796
10 2.597107 -2.534194 -5.607473
1797
----------------------------------------
1798
Tot 0.123622 -0.634984 0.755359
1799
----------------------------------------
1800
Max 7.285513
1801
Res 3.354024 sqrt( Sum f_i^2 / 3N )
1802
----------------------------------------
1803
Max 7.285513 constrained
1657
1804
1658
Stress-tensor-Voigt (kbar): 728.94 460.10 458.12 137.98 61.83 75.92
1659
(Free)E + p*V (eV/cell) -2977.4946
1660
Target enthalpy (eV/cell) -2939.9040
1805
Stress-tensor-Voigt (kbar): 173.17 -251.03 -275.22 226.88 87.27 132.67
1806
(Free)E + p*V (eV/cell) -2949.0059
1807
Target enthalpy (eV/cell) -2950.0366
1661
1808
1662
1809
siesta: Stress tensor (static) (eV/Ang**3):
1663
0.457475 0.083481 0.046984
1664
0.083480 0.292457 0.039550
1665
0.046995 0.039548 0.289000
1810
0.110787 0.138621 0.082296
1811
0.138621 -0.150723 0.055315
1812
0.082296 0.055312 -0.168309
1666
1813
1667
siesta: Pressure (static): -554.85648332 kBar
1814
siesta: Pressure (static): 111.21590552 kBar
1668
1815
1669
1816
siesta: Stress tensor (total) (eV/Ang**3):
1670
0.454961 0.086122 0.047374
1671
0.086121 0.287170 0.038594
1672
0.047384 0.038592 0.285935
1673
1674
siesta: Pressure (total): -549.05360477 kBar
1675
1676
siesta: Temp_ion = 510.296 K
1817
0.108084 0.141604 0.082806
1818
0.141604 -0.156679 0.054470
1819
0.082806 0.054467 -0.171777
1820
1821
siesta: Pressure (total): 117.69299803 kBar
1822
1823
siesta: Temp_ion = 577.822 K
1677
1824
1678
1825
====================================
1679
1826
Begin MD step = 10
1680
1827
====================================
1681
1828
1682
1829
outcoor: Atomic coordinates (fractional):
1683
0.00385835 -0.00418735 0.00071405 1 1 Mg
1684
0.49913498 0.50082863 0.49971326 1 2 Mg
1685
0.25267068 0.24930678 0.24786830 2 3 C
1686
-0.25308103 -0.24943329 -0.24662506 2 4 C
1687
0.52949816 -0.02744435 0.24657237 3 5 O
1688
0.24406744 0.53030183 -0.02408310 3 6 O
1689
-0.03205972 0.25245745 0.53096091 3 7 O
1690
-0.52961061 0.02980861 -0.25332382 3 8 O
1691
-0.24659647 -0.53119134 0.02790928 3 9 O
1692
0.03042316 -0.24890699 -0.52939643 3 10 O
1830
0.00384311 -0.00417089 0.00071211 1 1 Mg
1831
0.49913653 0.50082684 0.49971544 1 2 Mg
1832
0.25262739 0.24931294 0.24790645 2 3 C
1833
-0.25303991 -0.24944405 -0.24665706 2 4 C
1834
0.52987321 -0.02782625 0.24658912 3 5 O
1835
0.24410693 0.53067250 -0.02450444 3 6 O
1836
-0.03238828 0.25244355 0.53129461 3 7 O
1837
-0.52996629 0.03017327 -0.25330975 3 8 O
1838
-0.24661978 -0.53154238 0.02828855 3 9 O
1839
0.03076930 -0.24891124 -0.52975585 3 10 O
1693
1840
1694
1841
outcell: Unit cell vectors (Ang):
1695
5.672406 0.003210 0.002225
1696
3.784795 4.225233 0.002064
1697
3.784887 1.692124 3.871407
1842
5.678231 -0.003103 -0.001882
1843
3.783971 4.233798 -0.002073
1844
3.784083 1.691745 3.880879
1698
1845
1699
outcell: Cell vector modules (Ang) : 5.672408 5.672502 5.672429
1700
outcell: Cell angles (23,13,12) (deg): 48.1147 48.1118 48.1149
1701
outcell: Cell volume (Ang**3) : 92.6988
1702
Folding of H and S is implicitly performed
1846
outcell: Cell vector modules (Ang) : 5.678232 5.678334 5.678248
1847
outcell: Cell angles (23,13,12) (deg): 48.2421 48.2388 48.2424
1848
outcell: Cell volume (Ang**3) : 93.3818
1849
Gamma-point calculation with interaction between periodic images
1850
Some features might not work optimally:
1851
e.g. DM initialization from atomic data
1703
1852
<dSpData1D:S at geom step 10
1704
1853
<sparsity:sparsity for geom step 10
1705
1854
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>
1706
1855
<dData1D:(new from dSpData1D) n=204, refcount: 1>
1707
1856
refcount: 1>
1708
1857
new_DM -- step: 10
1709
Initializing Density Matrix...
1710
DM filled with atomic data:
1711
<dSpData2D:DM initialized from atoms
1858
Re-using DM from previous geometries...
1859
Number of DMs in history: 1
1860
DM extrapolation coefficients:
1861
1 1.00000
1862
New DM after history re-use:
1863
<dSpData2D:SpM extrapolated using coords
1712
1864
<sparsity:sparsity for geom step 10
1713
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>
1714
<dData2D:DM n=204 m=1, refcount: 1>
1865
nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 9>
1866
<dData2D:(temp array for extrapolation) n=204 m=1, refcount: 1>
1715
1867
refcount: 1>
1716
1717
Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.60146875
1718
1868
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1719
1869
New grid distribution: 1
1720
1870
1 1: 12 1: 6 1: 3
1728
1878
1729
1879
InitMesh: MESH = 24 x 24 x 24 = 13824
1730
1880
InitMesh: (bp) = 12 x 12 x 12 = 1728
1731
InitMesh: Mesh cutoff (required, used) = 50.000 63.557 Ry
1881
InitMesh: Mesh cutoff (required, used) = 50.000 63.516 Ry
1732
1882
ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600
1733
1883
New grid distribution: 2
1734
1884
1 6: 12 1: 6 1: 6
1751
1901
Setting up quadratic distribution...
1752
1902
ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500
1753
1903
PhiOnMesh: Number of (b)points on node 0 = 252
1754
PhiOnMesh: nlist on node 0 = 5598
1755
1756
siesta: Eharris(eV) = -2966.930109
1757
1758
1759
siesta: Eharris(eV) = -2966.930109
1760
1761
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1762
Geom step, scf iteration, dmax: 10 1 1.796429
1904
PhiOnMesh: nlist on node 0 = 5544
1905
1906
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1907
scf: 1 -2956.240163 -2955.986459 -2955.986459 0.007882 -2.918512 0.061092
1908
scf: 2 -2955.981071 -2955.985276 -2955.985276 0.007817 -2.896082 0.108239
1909
scf: 3 -2955.987806 -2955.987137 -2955.987137 0.004834 -2.909303 0.010618
1910
scf: 4 -2955.987162 -2955.987154 -2955.987154 0.000400 -2.906439 0.005206
1911
scf: 5 -2955.987154 -2955.987154 -2955.987154 0.000096 -2.905368 0.003134
1912
scf: 6 -2955.987156 -2955.987155 -2955.987155 0.000038 -2.905056 0.002414
1913
scf: 7 -2955.987157 -2955.987156 -2955.987156 0.000044 -2.904778 0.001737
1914
scf: 8 -2955.987157 -2955.987156 -2955.987156 0.000034 -2.904512 0.001097
1915
scf: 9 -2955.987157 -2955.987156 -2955.987156 0.000030 -2.904376 0.000727
1916
1917
SCF Convergence by DM+H criterion
1918
max |DM_out - DM_in| : 0.0000296572
1919
max |H_out - H_in| (eV) : 0.0007273095
1920
SCF cycle converged after 9 iterations
1763
1921
1764
1922
Using DM_out to compute the final energy and forces
1765
1923
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85
1766
1924
1925
siesta: E_KS(eV) = -2955.9872
1926
1767
1927
siesta: Atomic forces (eV/Ang):
1768
1 -0.054114 0.115384 -0.031613
1769
2 0.020871 -0.029050 0.010481
1770
3 -0.707869 0.589387 1.613783
1771
4 0.515498 -0.588742 -1.015063
1772
5 2.959500 -6.835794 0.540129
1773
6 0.340856 3.759707 -6.718813
1774
7 -2.308448 1.641419 5.047504
1775
8 -2.870639 6.543959 0.430794
1776
9 -0.251787 -3.474023 6.183283
1777
10 2.447405 -2.298683 -5.098714
1778
----------------------------------------
1779
Tot 0.091274 -0.576436 0.961773
1780
----------------------------------------
1781
Max 6.835794
1782
Res 3.123419 sqrt( Sum f_i^2 / 3N )
1783
----------------------------------------
1784
Max 6.835794 constrained
1928
1 -0.081506 0.165869 -0.035774
1929
2 0.045386 -0.025942 0.026966
1930
3 -0.754615 0.654206 1.695511
1931
4 0.558289 -0.654072 -1.089674
1932
5 3.074432 -7.039577 0.641677
1933
6 0.385481 3.742967 -7.173918
1934
7 -2.463685 1.709541 5.173526
1935
8 -2.864735 6.805307 0.535250
1936
9 -0.262087 -3.540878 6.407962
1937
10 2.382458 -2.379106 -5.200866
1938
----------------------------------------
1939
Tot 0.019418 -0.561686 0.980663
1940
----------------------------------------
1941
Max 7.173918
1942
Res 3.232635 sqrt( Sum f_i^2 / 3N )
1943
----------------------------------------
1944
Max 7.173918 constrained
1785
1945
1786
Stress-tensor-Voigt (kbar): 733.07 467.71 468.24 133.98 64.19 72.08
1787
(Free)E + p*V (eV/cell) -2977.9126
1788
Target enthalpy (eV/cell) -2939.9383
1946
Stress-tensor-Voigt (kbar): 177.27 -240.30 -254.01 219.65 89.96 125.49
1947
(Free)E + p*V (eV/cell) -2949.8276
1948
Target enthalpy (eV/cell) -2950.1588
1789
1949
1790
1950
siesta: Stress tensor (static) (eV/Ang**3):
1791
0.460368 0.080497 0.044449
1792
0.080496 0.298199 0.040852
1793
0.044461 0.040849 0.295851
1951
0.113681 0.133564 0.077640
1952
0.133564 -0.142888 0.056787
1953
0.077640 0.056785 -0.154378
1794
1954
1795
siesta: Pressure (static): -563.12704002 kBar
1955
siesta: Pressure (static): 98.04626773 kBar
1796
1956
1797
1957
siesta: Stress tensor (total) (eV/Ang**3):
1798
0.457544 0.083625 0.044978
1799
0.083624 0.291917 0.040067
1800
0.044990 0.040064 0.292251
1801
1802
siesta: Pressure (total): -556.34194143 kBar
1803
1804
siesta: Temp_ion = 595.420 K
1958
0.110640 0.137095 0.078324
1959
0.137095 -0.149985 0.056151
1960
0.078324 0.056149 -0.158539
1961
1962
siesta: Pressure (total): 105.68285378 kBar
1963
1964
siesta: Temp_ion = 676.498 K
1805
1965
1806
1966
outcell: Unit cell vectors (Ang):
1807
5.672406 0.003210 0.002225
1808
3.784795 4.225233 0.002064
1809
3.784887 1.692124 3.871407
1967
5.678231 -0.003103 -0.001882
1968
3.783971 4.233798 -0.002073
1969
3.784083 1.691745 3.880879
1810
1970
1811
outcell: Cell vector modules (Ang) : 5.672408 5.672502 5.672429
1812
outcell: Cell angles (23,13,12) (deg): 48.1147 48.1118 48.1149
1813
outcell: Cell volume (Ang**3) : 92.6988
1971
outcell: Cell vector modules (Ang) : 5.678232 5.678334 5.678248
1972
outcell: Cell angles (23,13,12) (deg): 48.2421 48.2388 48.2424
1973
outcell: Cell volume (Ang**3) : 93.3818
1814
1974
1815
1975
siesta: Program's energy decomposition (eV):
1816
siesta: Ebs = -718.033081
1976
siesta: Ebs = -605.683440
1817
1977
siesta: Eions = 5228.674091
1818
siesta: Ena = 1092.639312
1819
siesta: Ekin = 2397.886225
1820
siesta: Enl = -404.393777
1978
siesta: Ena = 1093.252573
1979
siesta: Ekin = 2297.080570
1980
siesta: Enl = -371.451055
1821
1981
siesta: Eso = 0.000000
1822
1982
siesta: Eldau = 0.000000
1823
siesta: DEna = -103.574506
1824
siesta: DUscf = 24.442242
1983
siesta: DEna = -48.292325
1984
siesta: DUscf = 7.774655
1825
1985
siesta: DUext = 0.000000
1826
siesta: Exc = -724.049461
1986
siesta: Enegf = 0.000000
1987
siesta: Exc = -705.677483
1827
1988
siesta: eta*DQ = 0.000000
1828
1989
siesta: Emadel = 0.000000
1829
1990
siesta: Emeta = 0.000000
1830
1991
siesta: Emolmec = 0.000000
1831
siesta: Ekinion = 0.692649
1832
siesta: Eharris = -2966.237461
1833
siesta: Etot = -2945.031407
1834
siesta: FreeEng = -2945.031407
1992
siesta: Ekinion = 0.786967
1993
siesta: Eharris = -2955.200190
1994
siesta: Etot = -2955.200190
1995
siesta: FreeEng = -2955.200190
1835
1996
1836
1997
siesta: Final energy (eV):
1837
siesta: Band Struct. = -718.033081
1838
siesta: Kinetic = 2397.886225
1839
siesta: Hartree = 1097.134417
1998
siesta: Band Struct. = -605.683440
1999
siesta: Kinetic = 2297.080570
2000
siesta: Hartree = 1028.536625
1840
2001
siesta: Eldau = 0.000000
1841
2002
siesta: Eso = 0.000000
1842
2003
siesta: Ext. field = 0.000000
1843
siesta: Exch.-corr. = -724.049461
1844
siesta: Ion-electron = -4178.366654
1845
siesta: Ion-ion = -1538.328583
1846
siesta: Ekinion = 0.692649
1847
siesta: Total = -2945.031407
1848
siesta: Fermi = -3.115810
2004
siesta: Enegf = 0.000000
2005
siesta: Exch.-corr. = -705.677483
2006
siesta: Ion-electron = -4035.060288
2007
siesta: Ion-ion = -1540.866581
2008
siesta: Ekinion = 0.786967
2009
siesta: Total = -2955.200190
2010
siesta: Fermi = -2.904376
1849
2011
1850
2012
siesta: Atomic forces (eV/Ang):
1851
siesta: 1 -0.054114 0.115384 -0.031613
1852
siesta: 2 0.020871 -0.029050 0.010481
1853
siesta: 3 -0.707869 0.589387 1.613783
1854
siesta: 4 0.515498 -0.588742 -1.015063
1855
siesta: 5 2.959500 -6.835794 0.540129
1856
siesta: 6 0.340856 3.759707 -6.718813
1857
siesta: 7 -2.308448 1.641419 5.047504
1858
siesta: 8 -2.870639 6.543959 0.430794
1859
siesta: 9 -0.251787 -3.474023 6.183283
1860
siesta: 10 2.447405 -2.298683 -5.098714
2013
siesta: 1 -0.081506 0.165869 -0.035774
2014
siesta: 2 0.045386 -0.025942 0.026966
2015
siesta: 3 -0.754615 0.654206 1.695511
2016
siesta: 4 0.558289 -0.654072 -1.089674
2017
siesta: 5 3.074432 -7.039577 0.641677
2018
siesta: 6 0.385481 3.742967 -7.173918
2019
siesta: 7 -2.463685 1.709541 5.173526
2020
siesta: 8 -2.864735 6.805307 0.535250
2021
siesta: 9 -0.262087 -3.540878 6.407962
2022
siesta: 10 2.382458 -2.379106 -5.200866
1861
2023
siesta: ----------------------------------------
1862
siesta: Tot 0.091274 -0.576436 0.961773
2024
siesta: Tot 0.019418 -0.561686 0.980663
1863
2025
1864
2026
siesta: Stress tensor (static) (eV/Ang**3):
1865
siesta: 0.460368 0.080497 0.044449
1866
siesta: 0.080496 0.298199 0.040852
1867
siesta: 0.044461 0.040849 0.295851
2027
siesta: 0.113681 0.133564 0.077640
2028
siesta: 0.133564 -0.142888 0.056787
2029
siesta: 0.077640 0.056785 -0.154378
1868
2030
1869
siesta: Cell volume = 92.698812 Ang**3
2031
siesta: Cell volume = 93.381801 Ang**3
1870
2032
1871
2033
siesta: Pressure (static):
1872
2034
siesta: Solid Molecule Units
1873
siesta: -0.00382798 -0.00590682 Ry/Bohr**3
1874
siesta: -0.35147245 -0.54234448 eV/Ang**3
1875
siesta: -563.12704002 -868.94104613 kBar
1876
(Free)E+ p_basis*V_orbitals = -2944.529759
1877
(Free)Eharris+ p_basis*V_orbitals = -2965.735812
1878
>> End of run: 2-JUL-2017 11:41:33
2035
siesta: 0.00066649 -0.00146276 Ry/Bohr**3
2036
siesta: 0.06119501 -0.13430606 eV/Ang**3
2037
siesta: 98.04626773 -215.18435681 kBar
2038
(Free)E+ p_basis*V_orbitals = -2954.792859
2039
(Free)Eharris+ p_basis*V_orbitals = -2954.792860
2040
>> End of run: 5-NOV-2018 10:52:40
1879
2041
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1