10
10
reinit: -----------------------------------------------------------------------
11
11
reinit: System Label: h2o_op_broyden
12
12
reinit: -----------------------------------------------------------------------
13
Siesta Version: trunk-554
14
Architecture : x86_64-linux-gcc
15
Compiler flags: mpif90 -m64 -fPIC -O3 -ftree-vectorize -fexpensive-optimizations -funroll-loops -fprefetch-loop-arrays -fgraphite -fipa-icf -fipa-pure-const -march=native -fschedule-fusion -fselective-scheduling -fipa-sra -fipa-cp -fno-second-underscore -I/opt/zlib/1.2.8/gnu-6.1.0/include -I/opt/hdf5/1.8.16/gnu-6.1.0/include -I/opt/pnetcdf/1.7.0/gnu-6.1.0/include -I/opt/netcdf/4.4.0/gnu-6.1.0/include -I/opt/openmpi/1.10.2/gnu-6.1.0/include -I/opt/mumps/5.0.1/gnu-6.1.0/include
16
PP flags : -DSIESTA__FLOOK -DSIESTA__METIS -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DGRID_DP -DMPI_TIMING -DTRANSIESTA_TIMING -DTBTRANS_TIMING -DSIESTA__MUMPS -DNCDF_PARALLEL -DNCDF -DNCDF_4 -DSCALAPACK_DEBUG
17
Libraries : -lzmumps -lmumps_common -lpord -lparmetis -lmetis -L/opt/scalapack/204/gnu-6.1.0/lib -Wl,-rpath=/opt/scalapack/204/gnu-6.1.0/lib -lscalapack -L/opt/openblas/0.2.17/gnu-6.1.0/lib -Wl,-rpath=/opt/openblas/0.2.17/gnu-6.1.0/lib -lopenblas -L/home/nicpa/phd/esl/flook -lflookall -ldl -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -m64 -fPIC -O3 -ftree-vectorize -fexpensive-optimizations -funroll-loops -fprefetch-loop-arrays -fgraphite -fipa-icf -fipa-pure-const -march=native -fschedule-fusion -fselective-scheduling -fipa-sra -fipa-cp -fno-second-underscore -I/opt/zlib/1.2.8/gnu-6.1.0/include -I/opt/hdf5/1.8.16/gnu-6.1.0/include -I/opt/pnetcdf/1.7.0/gnu-6.1.0/include -I/opt/netcdf/4.4.0/gnu-6.1.0/include -I/opt/openmpi/1.10.2/gnu-6.1.0/include -I/opt/mumps/5.0.1/gnu-6.1.0/include
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
16
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
21
21
NetCDF-4 MPI-IO support
22
22
METIS ordering support
24
* Running on 4 nodes in parallel
25
>> Start of run: 18-AUG-2016 8:42:24
24
* Running on 8 nodes in parallel
25
>> Start of run: 2-JUL-2017 11:40:48
27
27
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
28
28
Species number: 1 Atomic number: 8 Label: O
438
435
outcell: Cell volume (Ang**3) : 235.3780
439
436
<dSpData1D:S at geom step 0
440
437
<sparsity:sparsity for geom step 0
441
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 7>
442
<dData1D:(new from dSpData1D) n=138, refcount: 1>
438
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
439
<dData1D:(new from dSpData1D) n=69, refcount: 1>
445
442
Initializing Density Matrix...
446
DM after filling with atomic data:
447
<dSpData2D:(DM initialized from atoms)
443
DM filled with atomic data:
444
<dSpData2D:DM initialized from atoms
448
445
<sparsity:sparsity for geom step 0
449
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 8>
450
<dData2D:(DMatomic) n=138 m=1, refcount: 1>
446
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>
447
<dData2D:DM n=69 m=1, refcount: 1>
450
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
452
451
New grid distribution: 1
458
461
InitMesh: MESH = 32 x 30 x 24 = 23040
459
462
InitMesh: (bp) = 16 x 15 x 12 = 2880
460
463
InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry
461
ExtMesh (bp) on 0 = 40 x 36 x 30 = 43200
464
ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880
462
465
New grid distribution: 2
467
474
New grid distribution: 3
472
483
Setting up quadratic distribution...
473
ExtMesh (bp) on 0 = 36 x 32 x 36 = 41472
474
PhiOnMesh: Number of (b)points on node 0 = 576
475
PhiOnMesh: nlist on node 0 = 3687
476
rdiag-debug: Node=0, lwork= 473>= lworkq= 473, liwork= 195>= liworkq= 179
477
rdiag-debug: Node=1, lwork= 449>= lworkq= 449, liwork= 195>= liworkq= 179
478
rdiag-debug: Node=2, lwork= 449>= lworkq= 449, liwork= 195>= liworkq= 179
479
rdiag-debug: Node=3, lwork= 427>= lworkq= 427, liwork= 195>= liworkq= 179
484
ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312
485
PhiOnMesh: Number of (b)points on node 0 = 528
486
PhiOnMesh: nlist on node 0 = 2325
481
488
stepf: Fermi-Dirac step function
483
490
siesta: Program's energy decomposition (eV):
484
siesta: Ebs = -86.527728
491
siesta: Ebs = -86.527724
485
492
siesta: Eions = 815.854478
486
493
siesta: Ena = 175.154321
487
siesta: Ekin = 370.751244
494
siesta: Ekin = 370.751247
488
495
siesta: Enl = -67.181676
489
496
siesta: Eso = 0.000000
490
497
siesta: Eldau = 0.000000
491
siesta: DEna = -13.606308
498
siesta: DEna = -13.606312
492
499
siesta: DUscf = 1.705533
493
500
siesta: DUext = 0.000000
494
501
siesta: Exc = -116.213094
497
504
siesta: Emeta = 0.000000
498
505
siesta: Emolmec = 0.000000
499
506
siesta: Ekinion = 0.000000
500
siesta: Eharris = -467.645205
501
siesta: Etot = -465.244457
502
siesta: FreeEng = -465.244457
507
siesta: Eharris = -467.645208
508
siesta: Etot = -465.244458
509
siesta: FreeEng = -465.244458
504
511
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
505
scf: 1 -467.645205 -465.244457 -465.244457 1.438728 -4.254018 6.304091
506
timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.18
507
scf: 2 -466.124874 -465.763869 -465.763869 0.046622 -3.203898 2.536085
508
scf: 3 -465.849695 -465.836458 -465.836458 0.025064 -2.450205 0.346690
509
scf: 4 -465.841290 -465.840266 -465.840266 0.032085 -2.219680 0.154127
510
scf: 5 -465.840741 -465.840619 -465.840619 0.001539 -2.168757 0.035876
511
scf: 6 -465.840685 -465.840654 -465.840654 0.000287 -2.165568 0.020824
512
scf: 7 -465.840684 -465.840672 -465.840672 0.000343 -2.160304 0.002364
513
scf: 8 -465.840673 -465.840672 -465.840672 0.000327 -2.158508 0.000452
514
scf: 9 -465.840672 -465.840672 -465.840672 0.000010 -2.158390 0.000185
512
scf: 1 -467.645208 -465.244458 -465.244458 1.438730 -4.254018 6.304092
513
timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.99
514
scf: 2 -466.124875 -465.763870 -465.763870 0.046622 -3.203898 2.536085
515
scf: 3 -465.849696 -465.836459 -465.836459 0.025064 -2.450205 0.346690
516
scf: 4 -465.841291 -465.840267 -465.840267 0.032085 -2.219680 0.154127
517
scf: 5 -465.840742 -465.840620 -465.840620 0.001539 -2.168757 0.035876
518
scf: 6 -465.840686 -465.840655 -465.840655 0.000287 -2.165567 0.020824
519
scf: 7 -465.840685 -465.840673 -465.840673 0.000343 -2.160304 0.002364
520
scf: 8 -465.840674 -465.840673 -465.840673 0.000327 -2.158508 0.000452
521
scf: 9 -465.840673 -465.840673 -465.840673 0.000010 -2.158390 0.000185
516
523
SCF Convergence by DM+H criterion
517
max |DM_out - DM_in| : 0.0000101392
518
max |H_out - H_in| (eV): 0.0001845502
524
max |DM_out - DM_in| : 0.0000101379
525
max |H_out - H_in| (eV) : 0.0001845496
519
526
SCF cycle converged after 9 iterations
521
528
Using DM_out to compute the final energy and forces
529
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
523
531
siesta: E_KS(eV) = -465.8407
525
533
siesta: E_KS - E_eggbox = -465.8407
527
535
siesta: Atomic forces (eV/Ang):
528
1 -0.000000 -0.500885 -0.000000
529
2 0.717630 0.278431 -0.000000
530
3 -0.717630 0.278431 -0.000000
531
----------------------------------------
532
Tot -0.000000 0.055977 -0.000000
533
----------------------------------------
535
Res 0.399433 sqrt( Sum f_i^2 / 3N )
536
----------------------------------------
537
Max 0.717630 constrained
536
1 0.000000 -0.500881 -0.000000
537
2 0.717628 0.278430 -0.000000
538
3 -0.717628 0.278430 -0.000000
539
----------------------------------------
540
Tot -0.000000 0.055979 -0.000000
541
----------------------------------------
543
Res 0.399431 sqrt( Sum f_i^2 / 3N )
544
----------------------------------------
545
Max 0.717628 constrained
539
Stress-tensor-Voigt (kbar): -20.20 -3.67 22.43 -0.00 0.00 0.00
547
Stress-tensor-Voigt (kbar): -20.20 -3.67 22.43 0.00 0.00 0.00
540
548
(Free)E + p*V (eV/cell) -465.7700
541
549
Target enthalpy (eV/cell) -465.8407
560
568
outcell: Cell volume (Ang**3) : 235.3780
561
569
<dSpData1D:S at geom step 1
562
570
<sparsity:sparsity for geom step 1
563
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 7>
564
<dData1D:(new from dSpData1D) n=138, refcount: 1>
571
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
572
<dData1D:(new from dSpData1D) n=69, refcount: 1>
567
575
Re-using DM from previous geometries...
576
Number of DMs in history: 1
569
577
DM extrapolation coefficients:
571
579
New DM after history re-use:
572
580
<dSpData2D:SpM extrapolated using coords
573
581
<sparsity:sparsity for geom step 1
574
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 8>
575
<dData2D:(temp array for extrapolation) n=138 m=1, refcount: 1>
582
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>
583
<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>
577
Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.96915935
585
Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.96915945
586
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
578
587
New grid distribution: 1
584
597
InitMesh: MESH = 32 x 30 x 24 = 23040
585
598
InitMesh: (bp) = 16 x 15 x 12 = 2880
586
599
InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry
587
ExtMesh (bp) on 0 = 40 x 36 x 30 = 43200
600
ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880
588
601
New grid distribution: 2
593
610
New grid distribution: 3
598
619
Setting up quadratic distribution...
599
ExtMesh (bp) on 0 = 36 x 32 x 36 = 41472
600
PhiOnMesh: Number of (b)points on node 0 = 576
601
PhiOnMesh: nlist on node 0 = 3691
620
ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312
621
PhiOnMesh: Number of (b)points on node 0 = 528
622
PhiOnMesh: nlist on node 0 = 2325
603
624
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
604
scf: 1 -466.069660 -465.841886 -465.841886 0.041221 -2.100532 0.330109
605
scf: 2 -465.844817 -465.843657 -465.843657 0.003554 -2.152806 0.112249
606
scf: 3 -465.843910 -465.843843 -465.843843 0.002066 -2.179320 0.014427
607
scf: 4 -465.843861 -465.843853 -465.843853 0.001338 -2.186367 0.001638
608
scf: 5 -465.843853 -465.843853 -465.843853 0.000012 -2.186530 0.001065
609
scf: 6 -465.843853 -465.843853 -465.843853 0.000024 -2.186784 0.000121
625
scf: 1 -466.069659 -465.841885 -465.841885 0.041219 -2.100533 0.330103
626
scf: 2 -465.823650 -465.837617 -465.837617 0.014357 -2.309901 0.545017
627
scf: 3 -465.846130 -465.843843 -465.843843 0.008729 -2.179499 0.014311
628
scf: 4 -465.843860 -465.843852 -465.843852 0.001314 -2.185994 0.001613
629
scf: 5 -465.843852 -465.843852 -465.843852 0.000032 -2.186532 0.001063
630
scf: 6 -465.843852 -465.843852 -465.843852 0.000021 -2.186633 0.000549
611
632
SCF Convergence by DM+H criterion
612
max |DM_out - DM_in| : 0.0000242134
613
max |H_out - H_in| (eV): 0.0001213547
633
max |DM_out - DM_in| : 0.0000213729
634
max |H_out - H_in| (eV) : 0.0005485982
614
635
SCF cycle converged after 6 iterations
616
637
Using DM_out to compute the final energy and forces
638
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
618
640
siesta: E_KS(eV) = -465.8439
620
642
siesta: Atomic forces (eV/Ang):
621
1 0.000000 1.255798 -0.000000
622
2 -0.178834 -0.341599 -0.000000
623
3 0.178834 -0.341599 -0.000000
624
----------------------------------------
625
Tot 0.000000 0.572600 -0.000000
626
----------------------------------------
628
Res 0.456359 sqrt( Sum f_i^2 / 3N )
629
----------------------------------------
630
Max 1.255798 constrained
643
1 -0.000000 1.255702 0.000000
644
2 -0.178810 -0.341574 0.000000
645
3 0.178810 -0.341574 0.000000
646
----------------------------------------
647
Tot 0.000000 0.572554 0.000000
648
----------------------------------------
650
Res 0.456323 sqrt( Sum f_i^2 / 3N )
651
----------------------------------------
652
Max 1.255702 constrained
632
Stress-tensor-Voigt (kbar): -11.32 1.51 22.72 0.00 0.00 -0.00
633
(Free)E + p*V (eV/cell) -466.4757
654
Stress-tensor-Voigt (kbar): -11.32 1.51 22.72 -0.00 -0.00 0.00
655
(Free)E + p*V (eV/cell) -466.4758
634
656
Target enthalpy (eV/cell) -465.8439
636
658
====================================
647
669
outcell: Cell volume (Ang**3) : 235.3780
648
670
<dSpData1D:S at geom step 2
649
671
<sparsity:sparsity for geom step 2
650
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 7>
651
<dData1D:(new from dSpData1D) n=138, refcount: 1>
672
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
673
<dData1D:(new from dSpData1D) n=69, refcount: 1>
654
676
Re-using DM from previous geometries...
677
Number of DMs in history: 1
656
678
DM extrapolation coefficients:
658
680
New DM after history re-use:
659
681
<dSpData2D:SpM extrapolated using coords
660
682
<sparsity:sparsity for geom step 2
661
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 8>
662
<dData2D:(temp array for extrapolation) n=138 m=1, refcount: 1>
683
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>
684
<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>
664
Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.01813332
686
Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.01813275
687
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
665
688
New grid distribution: 1
671
698
InitMesh: MESH = 32 x 30 x 24 = 23040
672
699
InitMesh: (bp) = 16 x 15 x 12 = 2880
673
700
InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry
674
ExtMesh (bp) on 0 = 40 x 36 x 30 = 43200
701
ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880
675
702
New grid distribution: 2
680
711
New grid distribution: 3
685
720
Setting up quadratic distribution...
686
ExtMesh (bp) on 0 = 36 x 32 x 36 = 41472
687
PhiOnMesh: Number of (b)points on node 0 = 576
688
PhiOnMesh: nlist on node 0 = 3693
721
ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312
722
PhiOnMesh: Number of (b)points on node 0 = 528
723
PhiOnMesh: nlist on node 0 = 2314
690
725
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
691
scf: 1 -465.750739 -465.851369 -465.851369 0.022584 -2.175686 0.243287
692
scf: 2 -465.852835 -465.852250 -465.852250 0.002476 -2.136357 0.086035
693
scf: 3 -465.852381 -465.852348 -465.852348 0.001441 -2.115021 0.008650
694
scf: 4 -465.852354 -465.852351 -465.852351 0.000507 -2.110152 0.001087
695
scf: 5 -465.852351 -465.852351 -465.852351 0.000017 -2.110033 0.000701
726
scf: 1 -465.750758 -465.851373 -465.851373 0.022589 -2.175661 0.242870
727
scf: 2 -465.842540 -465.849323 -465.849323 0.009824 -2.018659 0.385800
728
scf: 3 -465.853467 -465.852348 -465.852348 0.005914 -2.115135 0.008744
729
scf: 4 -465.852355 -465.852352 -465.852352 0.000520 -2.110014 0.001169
730
scf: 5 -465.852352 -465.852352 -465.852352 0.000012 -2.110039 0.000703
697
732
SCF Convergence by DM+H criterion
698
max |DM_out - DM_in| : 0.0000174991
699
max |H_out - H_in| (eV): 0.0007005011
733
max |DM_out - DM_in| : 0.0000119368
734
max |H_out - H_in| (eV) : 0.0007034330
700
735
SCF cycle converged after 5 iterations
702
737
Using DM_out to compute the final energy and forces
738
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
704
740
siesta: E_KS(eV) = -465.8524
706
742
siesta: Atomic forces (eV/Ang):
707
1 -0.000000 -0.030643 -0.000000
708
2 0.161440 -0.006222 -0.000000
709
3 -0.161440 -0.006222 -0.000000
710
----------------------------------------
711
Tot -0.000000 -0.043088 -0.000000
712
----------------------------------------
714
Res 0.076842 sqrt( Sum f_i^2 / 3N )
715
----------------------------------------
716
Max 0.161440 constrained
743
1 -0.000000 -0.030611 0.000000
744
2 0.161431 -0.006232 0.000000
745
3 -0.161431 -0.006232 0.000000
746
----------------------------------------
747
Tot 0.000000 -0.043075 0.000000
748
----------------------------------------
750
Res 0.076836 sqrt( Sum f_i^2 / 3N )
751
----------------------------------------
752
Max 0.161431 constrained
718
Stress-tensor-Voigt (kbar): -14.89 -1.44 22.54 -0.00 0.00 -0.00
754
Stress-tensor-Voigt (kbar): -14.89 -1.44 22.54 -0.00 -0.00 0.00
719
755
(Free)E + p*V (eV/cell) -466.1566
720
756
Target enthalpy (eV/cell) -465.8524
733
769
outcell: Cell volume (Ang**3) : 235.3780
734
770
<dSpData1D:S at geom step 3
735
771
<sparsity:sparsity for geom step 3
736
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 7>
737
<dData1D:(new from dSpData1D) n=138, refcount: 1>
772
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
773
<dData1D:(new from dSpData1D) n=69, refcount: 1>
740
776
Re-using DM from previous geometries...
777
Number of DMs in history: 1
742
778
DM extrapolation coefficients:
744
780
New DM after history re-use:
745
781
<dSpData2D:SpM extrapolated using coords
746
782
<sparsity:sparsity for geom step 3
747
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 8>
748
<dData2D:(temp array for extrapolation) n=138 m=1, refcount: 1>
783
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>
784
<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>
786
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
750
787
New grid distribution: 1
756
797
InitMesh: MESH = 32 x 30 x 24 = 23040
757
798
InitMesh: (bp) = 16 x 15 x 12 = 2880
758
799
InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry
759
ExtMesh (bp) on 0 = 40 x 36 x 30 = 43200
800
ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880
760
801
New grid distribution: 2
765
810
New grid distribution: 3
770
819
Setting up quadratic distribution...
771
ExtMesh (bp) on 0 = 36 x 32 x 36 = 41472
772
PhiOnMesh: Number of (b)points on node 0 = 576
773
PhiOnMesh: nlist on node 0 = 3706
820
ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312
821
PhiOnMesh: Number of (b)points on node 0 = 528
822
PhiOnMesh: nlist on node 0 = 2310
775
824
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
776
scf: 1 -465.880038 -465.853161 -465.853161 0.006457 -2.085836 0.012325
777
scf: 2 -465.853174 -465.853168 -465.853168 0.000126 -2.084751 0.007426
778
scf: 3 -465.853176 -465.853173 -465.853173 0.000244 -2.083196 0.001674
779
scf: 4 -465.853173 -465.853173 -465.853173 0.000082 -2.083852 0.000039
825
scf: 1 -465.880035 -465.853162 -465.853162 0.006457 -2.085840 0.012326
826
scf: 2 -465.853174 -465.853171 -465.853171 0.000502 -2.081494 0.007272
827
scf: 3 -465.853175 -465.853174 -465.853174 0.000133 -2.083195 0.001678
828
scf: 4 -465.853174 -465.853174 -465.853174 0.000082 -2.083849 0.000037
781
830
SCF Convergence by DM+H criterion
782
max |DM_out - DM_in| : 0.0000823084
783
max |H_out - H_in| (eV): 0.0000391519
831
max |DM_out - DM_in| : 0.0000822062
832
max |H_out - H_in| (eV) : 0.0000373887
784
833
SCF cycle converged after 4 iterations
786
835
Using DM_out to compute the final energy and forces
836
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
788
838
siesta: E_KS(eV) = -465.8532
790
840
siesta: Atomic forces (eV/Ang):
791
1 0.000000 -0.026355 -0.000000
792
2 0.028282 -0.045656 0.000000
793
3 -0.028282 -0.045656 0.000000
794
----------------------------------------
795
Tot 0.000000 -0.117667 -0.000000
796
----------------------------------------
798
Res 0.026798 sqrt( Sum f_i^2 / 3N )
799
----------------------------------------
800
Max 0.045656 constrained
841
1 0.000000 -0.026365 -0.000000
842
2 0.028286 -0.045655 -0.000000
843
3 -0.028287 -0.045655 0.000000
844
----------------------------------------
845
Tot -0.000000 -0.117676 -0.000000
846
----------------------------------------
848
Res 0.026800 sqrt( Sum f_i^2 / 3N )
849
----------------------------------------
850
Max 0.045655 constrained
802
Stress-tensor-Voigt (kbar): -13.62 -1.13 22.56 0.00 0.00 -0.00
803
(Free)E + p*V (eV/cell) -466.2358
852
Stress-tensor-Voigt (kbar): -13.62 -1.13 22.56 0.00 0.00 0.00
853
(Free)E + p*V (eV/cell) -466.2357
804
854
Target enthalpy (eV/cell) -465.8532
806
856
====================================
817
867
outcell: Cell volume (Ang**3) : 235.3780
818
868
<dSpData1D:S at geom step 4
819
869
<sparsity:sparsity for geom step 4
820
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 7>
821
<dData1D:(new from dSpData1D) n=138, refcount: 1>
870
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
871
<dData1D:(new from dSpData1D) n=69, refcount: 1>
824
874
Re-using DM from previous geometries...
875
Number of DMs in history: 1
826
876
DM extrapolation coefficients:
828
878
New DM after history re-use:
829
879
<dSpData2D:SpM extrapolated using coords
830
880
<sparsity:sparsity for geom step 4
831
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 8>
832
<dData2D:(temp array for extrapolation) n=138 m=1, refcount: 1>
881
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>
882
<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>
884
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
834
885
New grid distribution: 1
840
895
InitMesh: MESH = 32 x 30 x 24 = 23040
841
896
InitMesh: (bp) = 16 x 15 x 12 = 2880
842
897
InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry
843
ExtMesh (bp) on 0 = 40 x 36 x 30 = 43200
898
ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880
844
899
New grid distribution: 2
849
908
New grid distribution: 3
854
917
Setting up quadratic distribution...
855
ExtMesh (bp) on 0 = 36 x 32 x 36 = 41472
856
PhiOnMesh: Number of (b)points on node 0 = 576
857
PhiOnMesh: nlist on node 0 = 3694
918
ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312
919
PhiOnMesh: Number of (b)points on node 0 = 528
920
PhiOnMesh: nlist on node 0 = 2313
859
922
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
860
scf: 1 -465.875747 -465.852960 -465.852960 0.004090 -2.074440 0.029594
861
scf: 2 -465.852980 -465.852972 -465.852972 0.000315 -2.079210 0.010891
862
scf: 3 -465.852974 -465.852974 -465.852974 0.000197 -2.081916 0.001664
863
scf: 4 -465.852974 -465.852974 -465.852974 0.000119 -2.082820 0.000059
864
scf: 5 -465.852974 -465.852974 -465.852974 0.000001 -2.082817 0.000040
923
scf: 1 -465.875751 -465.852960 -465.852960 0.004088 -2.074437 0.029604
924
scf: 2 -465.852836 -465.852931 -465.852931 0.001260 -2.093523 0.045544
925
scf: 3 -465.852990 -465.852974 -465.852974 0.000748 -2.081917 0.001663
926
scf: 4 -465.852974 -465.852974 -465.852974 0.000119 -2.082816 0.000048
927
scf: 5 -465.852974 -465.852974 -465.852974 0.000001 -2.082816 0.000040
866
929
SCF Convergence by DM+H criterion
867
max |DM_out - DM_in| : 0.0000012228
868
max |H_out - H_in| (eV): 0.0000395257
930
max |DM_out - DM_in| : 0.0000011244
931
max |H_out - H_in| (eV) : 0.0000395792
869
932
SCF cycle converged after 5 iterations
871
934
Using DM_out to compute the final energy and forces
935
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
873
937
siesta: E_KS(eV) = -465.8530
875
939
siesta: Atomic forces (eV/Ang):
876
1 -0.000000 0.344576 -0.000000
877
2 -0.064258 -0.101799 0.000000
878
3 0.064258 -0.101799 0.000000
879
----------------------------------------
880
Tot -0.000000 0.140979 -0.000000
881
----------------------------------------
883
Res 0.128113 sqrt( Sum f_i^2 / 3N )
884
----------------------------------------
885
Max 0.344576 constrained
940
1 -0.000003 0.344640 -0.000002
941
2 -0.064271 -0.101808 0.000000
942
3 0.064272 -0.101809 -0.000000
943
----------------------------------------
944
Tot -0.000002 0.141024 -0.000002
945
----------------------------------------
947
Res 0.128135 sqrt( Sum f_i^2 / 3N )
948
----------------------------------------
949
Max 0.344640 constrained
887
Stress-tensor-Voigt (kbar): -12.71 -0.64 22.58 -0.00 0.00 0.00
951
Stress-tensor-Voigt (kbar): -12.71 -0.64 22.58 -0.00 -0.00 0.00
888
952
(Free)E + p*V (eV/cell) -466.3054
889
953
Target enthalpy (eV/cell) -465.8530
902
966
outcell: Cell volume (Ang**3) : 235.3780
903
967
<dSpData1D:S at geom step 5
904
968
<sparsity:sparsity for geom step 5
905
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 7>
906
<dData1D:(new from dSpData1D) n=138, refcount: 1>
969
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
970
<dData1D:(new from dSpData1D) n=69, refcount: 1>
909
973
Re-using DM from previous geometries...
974
Number of DMs in history: 1
911
975
DM extrapolation coefficients:
913
977
New DM after history re-use:
914
978
<dSpData2D:SpM extrapolated using coords
915
979
<sparsity:sparsity for geom step 5
916
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 8>
917
<dData2D:(temp array for extrapolation) n=138 m=1, refcount: 1>
980
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>
981
<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>
983
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
919
984
New grid distribution: 1
925
994
InitMesh: MESH = 32 x 30 x 24 = 23040
926
995
InitMesh: (bp) = 16 x 15 x 12 = 2880
927
996
InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry
928
ExtMesh (bp) on 0 = 40 x 36 x 30 = 43200
997
ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880
929
998
New grid distribution: 2
934
1007
New grid distribution: 3
939
1016
Setting up quadratic distribution...
940
ExtMesh (bp) on 0 = 36 x 32 x 36 = 41472
941
PhiOnMesh: Number of (b)points on node 0 = 576
942
PhiOnMesh: nlist on node 0 = 3693
1017
ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312
1018
PhiOnMesh: Number of (b)points on node 0 = 528
1019
PhiOnMesh: nlist on node 0 = 2309
944
1021
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
945
scf: 1 -465.830646 -465.853554 -465.853554 0.006347 -2.072522 0.081964
946
scf: 2 -465.853715 -465.853650 -465.853650 0.000817 -2.059372 0.029755
947
scf: 3 -465.853667 -465.853662 -465.853662 0.000474 -2.052151 0.003208
948
scf: 4 -465.853664 -465.853663 -465.853663 0.000143 -2.050617 0.000574
949
scf: 5 -465.853663 -465.853663 -465.853663 0.000007 -2.050600 0.000371
1022
scf: 1 -465.830638 -465.853554 -465.853554 0.006350 -2.072522 0.081981
1023
scf: 2 -465.852618 -465.853340 -465.853340 0.003261 -2.019925 0.126997
1024
scf: 3 -465.853782 -465.853662 -465.853662 0.001970 -2.052157 0.003247
1025
scf: 4 -465.853664 -465.853663 -465.853663 0.000145 -2.050597 0.000528
1026
scf: 5 -465.853663 -465.853663 -465.853663 0.000006 -2.050595 0.000371
951
1028
SCF Convergence by DM+H criterion
952
max |DM_out - DM_in| : 0.0000069901
953
max |H_out - H_in| (eV): 0.0003714397
1029
max |DM_out - DM_in| : 0.0000064140
1030
max |H_out - H_in| (eV) : 0.0003711212
954
1031
SCF cycle converged after 5 iterations
956
1033
Using DM_out to compute the final energy and forces
1034
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
958
1036
siesta: E_KS(eV) = -465.8537
960
1038
siesta: Atomic forces (eV/Ang):
961
1 0.000000 0.002285 -0.000002
962
2 -0.002010 -0.005560 0.000000
963
3 0.002010 -0.005560 0.000000
964
----------------------------------------
965
Tot 0.000000 -0.008834 -0.000002
966
----------------------------------------
968
Res 0.002889 sqrt( Sum f_i^2 / 3N )
969
----------------------------------------
970
Max 0.005560 constrained
1039
1 0.000013 0.002212 -0.000011
1040
2 -0.002001 -0.005546 -0.000000
1041
3 0.001996 -0.005542 0.000000
1042
----------------------------------------
1043
Tot 0.000008 -0.008876 -0.000011
1044
----------------------------------------
1046
Res 0.002874 sqrt( Sum f_i^2 / 3N )
1047
----------------------------------------
1048
Max 0.005546 constrained
972
1050
Stress-tensor-Voigt (kbar): -13.41 -1.42 22.54 0.00 -0.00 0.00
973
1051
(Free)E + p*V (eV/cell) -466.2311
974
1052
Target enthalpy (eV/cell) -465.8537
976
1054
outcoor: Relaxed atomic coordinates (Ang):
977
-0.00000000 0.00083983 -0.00000001 1 1 O
978
0.77768441 0.58052396 0.00000000 2 2 H
979
-0.77768441 0.58052396 0.00000000 2 3 H
1055
-0.00000007 0.00084059 -0.00000006 1 1 O
1056
0.77768455 0.58052380 -0.00000002 2 2 H
1057
-0.77768454 0.58052379 0.00000001 2 3 H
981
1059
siesta: Program's energy decomposition (eV):
982
siesta: Ebs = -103.902726
1060
siesta: Ebs = -103.902750
983
1061
siesta: Eions = 815.854478
984
siesta: Ena = 175.063841
985
siesta: Ekin = 349.656436
986
siesta: Enl = -61.498186
1062
siesta: Ena = 175.063844
1063
siesta: Ekin = 349.656481
1064
siesta: Enl = -61.498211
987
1065
siesta: Eso = 0.000000
988
1066
siesta: Eldau = 0.000000
989
siesta: DEna = -1.331882
1067
siesta: DEna = -1.331896
990
1068
siesta: DUscf = 0.730050
991
1069
siesta: DUext = 0.000000
992
siesta: Exc = -112.619444
1070
siesta: Exc = -112.619453
993
1071
siesta: eta*DQ = 0.000000
994
1072
siesta: Emadel = 0.000000
995
1073
siesta: Emeta = 0.000000
1000
1078
siesta: FreeEng = -465.853663
1002
1080
siesta: Final energy (eV):
1003
siesta: Band Struct. = -103.902726
1004
siesta: Kinetic = 349.656436
1005
siesta: Hartree = 380.780451
1081
siesta: Band Struct. = -103.902750
1082
siesta: Kinetic = 349.656481
1083
siesta: Hartree = 380.780510
1006
1084
siesta: Eldau = 0.000000
1007
1085
siesta: Eso = 0.000000
1008
1086
siesta: Ext. field = 0.000000
1009
siesta: Exch.-corr. = -112.619444
1010
siesta: Ion-electron = -1067.565428
1011
siesta: Ion-ion = -16.105678
1087
siesta: Exch.-corr. = -112.619453
1088
siesta: Ion-electron = -1067.565601
1089
siesta: Ion-ion = -16.105599
1012
1090
siesta: Ekinion = 0.000000
1013
1091
siesta: Total = -465.853663
1014
siesta: Fermi = -2.050600
1092
siesta: Fermi = -2.050595
1016
1094
siesta: Stress tensor (static) (eV/Ang**3):
1017
1095
siesta: -0.008370 0.000000 -0.000000
1023
1101
siesta: Pressure (static):
1024
1102
siesta: Solid Molecule Units
1025
1103
siesta: -0.00001746 -0.00001737 Ry/Bohr**3
1026
siesta: -0.00160345 -0.00159473 eV/Ang**3
1027
siesta: -2.56903120 -2.55505931 kBar
1104
siesta: -0.00160339 -0.00159474 eV/Ang**3
1105
siesta: -2.56893995 -2.55508682 kBar
1028
1106
(Free)E+ p_basis*V_orbitals = -465.268496
1029
1107
(Free)Eharris+ p_basis*V_orbitals = -465.268496
1031
siesta: Electric dipole (a.u.) = 0.000000 0.550726 0.000000
1032
siesta: Electric dipole (Debye) = 0.000000 1.399806 0.000000
1033
>> End of run: 18-AUG-2016 8:42:26
1109
siesta: Electric dipole (a.u.) = 0.000000 0.550725 0.000000
1110
siesta: Electric dipole (Debye) = 0.000000 1.399804 0.000000
1111
>> End of run: 2-JUL-2017 11:40:49
added
removed
Tests/Reference/h2o_op_broyden.out
