10
10
reinit: -----------------------------------------------------------------------
11
11
reinit: System Label: h2o_dos
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 8:42:19
24
* Running on 8 nodes in parallel
25
>> Start of run: 2-JUL-2017 11:40:44
27
27
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
28
28
Species number: 1 Atomic number: 8 Label: O
360
359
redata: Require Harris convergence for SCF = F
361
360
redata: Harris energy tolerance for SCF = 0.000100 eV
362
361
redata: Require DM convergence for SCF = T
363
redata: DM tolerance for SCF = 0.000100
362
redata: DM tolerance for SCF = 0.0001
363
redata: Require EDM convergence for SCF = F
364
redata: EDM tolerance for SCF = 0.001000 eV
364
365
redata: Require H convergence for SCF = T
365
366
redata: Hamiltonian tolerance for SCF = 0.001000 eV
366
367
redata: Require (free) Energy convergence for SCF = F
406
403
Total number of electrons: 8.000000
407
404
Total ionic charge: 8.000000
409
* ProcessorY, Blocksize: 2 6
412
* Orbital distribution balance (max,min): 6 5
406
* ProcessorY, Blocksize: 2 3
409
* Orbital distribution balance (max,min): 3 2
414
411
Kpoints in: 4 . Kpoints trimmed: 4
435
432
outcell: Cell volume (Ang**3) : 235.3780
436
433
<dSpData1D:S at geom step 0
437
434
<sparsity:sparsity for geom step 0
438
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 7>
439
<dData1D:(new from dSpData1D) n=138, refcount: 1>
435
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
436
<dData1D:(new from dSpData1D) n=69, refcount: 1>
442
439
Initializing Density Matrix...
443
DM after filling with atomic data:
444
<dSpData2D:(DM initialized from atoms)
440
DM filled with atomic data:
441
<dSpData2D:DM initialized from atoms
445
442
<sparsity:sparsity for geom step 0
446
nrows_g=23 nrows=6 sparsity=.2609 nnzs=138, refcount: 8>
447
<dData2D:(DMatomic) n=138 m=1, refcount: 1>
443
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>
444
<dData2D:DM n=69 m=1, refcount: 1>
447
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
449
448
New grid distribution: 1
455
458
InitMesh: MESH = 32 x 30 x 24 = 23040
456
459
InitMesh: (bp) = 16 x 15 x 12 = 2880
457
460
InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry
458
ExtMesh (bp) on 0 = 40 x 36 x 30 = 43200
461
ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880
459
462
New grid distribution: 2
464
471
New grid distribution: 3
469
480
Setting up quadratic distribution...
470
ExtMesh (bp) on 0 = 36 x 32 x 36 = 41472
471
PhiOnMesh: Number of (b)points on node 0 = 576
472
PhiOnMesh: nlist on node 0 = 3687
473
cdiag-debug: Node=1, lwork= 246>= lworkq= 203, lrwork= 627>= lrworkq= 604, liwork= 195>= liworkq= 179
474
cdiag-debug: Node=2, lwork= 240>= lworkq= 197, lrwork= 627>= lrworkq= 604, liwork= 195>= liworkq= 179
475
cdiag-debug: Node=3, lwork= 234>= lworkq= 197, lrwork= 594>= lrworkq= 571, liwork= 195>= liworkq= 179
476
cdiag-debug: Node=0, lwork= 252>= lworkq= 203, lrwork= 663>= lrworkq= 640, liwork= 195>= liworkq= 179
481
ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312
482
PhiOnMesh: Number of (b)points on node 0 = 528
483
PhiOnMesh: nlist on node 0 = 2325
478
485
stepf: Fermi-Dirac step function
480
487
siesta: Program's energy decomposition (eV):
481
siesta: Ebs = -86.527728
488
siesta: Ebs = -86.527724
482
489
siesta: Eions = 815.854478
483
490
siesta: Ena = 175.154321
484
siesta: Ekin = 370.751244
491
siesta: Ekin = 370.751247
485
492
siesta: Enl = -67.181676
486
493
siesta: Eso = 0.000000
487
494
siesta: Eldau = 0.000000
488
siesta: DEna = -13.606308
495
siesta: DEna = -13.606312
489
496
siesta: DUscf = 1.705533
490
497
siesta: DUext = 0.000000
491
498
siesta: Exc = -116.213094
494
501
siesta: Emeta = 0.000000
495
502
siesta: Emolmec = 0.000000
496
503
siesta: Ekinion = 0.000000
497
siesta: Eharris = -467.645205
498
siesta: Etot = -465.244457
499
siesta: FreeEng = -465.244457
504
siesta: Eharris = -467.645208
505
siesta: Etot = -465.244458
506
siesta: FreeEng = -465.244458
501
508
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
502
scf: 1 -467.645205 -465.244457 -465.244457 1.438728 -4.254018 6.304091
503
timer: Routine,Calls,Time,% = IterSCF 1 0.036 2.20
504
scf: 2 -466.124874 -465.763869 -465.763869 0.046622 -3.203898 2.536085
505
scf: 3 -465.849695 -465.836458 -465.836458 0.025064 -2.450205 0.346690
506
scf: 4 -465.841501 -465.839127 -465.839127 0.010781 -2.371205 0.255425
507
scf: 5 -465.841092 -465.840517 -465.840517 0.023618 -2.152275 0.044619
508
scf: 6 -465.840726 -465.840634 -465.840634 0.001580 -2.149639 0.027740
509
scf: 7 -465.840688 -465.840664 -465.840664 0.000885 -2.149922 0.014628
510
scf: 8 -465.840676 -465.840670 -465.840670 0.000436 -2.152067 0.010016
511
scf: 9 -465.840673 -465.840672 -465.840672 0.000473 -2.156137 0.003322
512
scf: 10 -465.840672 -465.840672 -465.840672 0.000044 -2.157562 0.001940
513
scf: 11 -465.840672 -465.840672 -465.840672 0.000014 -2.158567 0.001317
514
scf: 12 -465.840672 -465.840672 -465.840672 0.000015 -2.158751 0.000747
509
scf: 1 -467.645208 -465.244458 -465.244458 1.438730 -4.254018 6.304092
510
timer: Routine,Calls,Time,% = IterSCF 1 0.045 4.25
511
scf: 2 -466.124875 -465.763870 -465.763870 0.046622 -3.203898 2.536085
512
scf: 3 -465.849696 -465.836459 -465.836459 0.025064 -2.450205 0.346690
513
scf: 4 -465.841502 -465.839128 -465.839128 0.010781 -2.371205 0.255425
514
scf: 5 -465.841092 -465.840518 -465.840518 0.023618 -2.152275 0.044619
515
scf: 6 -465.840727 -465.840635 -465.840635 0.001580 -2.149639 0.027740
516
scf: 7 -465.840689 -465.840665 -465.840665 0.000885 -2.149921 0.014627
517
scf: 8 -465.840677 -465.840671 -465.840671 0.000436 -2.152067 0.010016
518
scf: 9 -465.840674 -465.840673 -465.840673 0.000473 -2.156136 0.003322
519
scf: 10 -465.840673 -465.840673 -465.840673 0.000044 -2.157561 0.001940
520
scf: 11 -465.840673 -465.840673 -465.840673 0.000014 -2.158566 0.001317
521
scf: 12 -465.840673 -465.840673 -465.840673 0.000015 -2.158751 0.000747
516
523
SCF Convergence by DM+H criterion
517
max |DM_out - DM_in| : 0.0000151487
518
max |H_out - H_in| (eV): 0.0007470289
524
max |DM_out - DM_in| : 0.0000151486
525
max |H_out - H_in| (eV) : 0.0007470259
519
526
SCF cycle converged after 12 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
527
535
siesta: Atomic forces (eV/Ang):
528
536
----------------------------------------
529
Tot -0.000000 0.055859 -0.000000
530
----------------------------------------
532
Res 0.399599 sqrt( Sum f_i^2 / 3N )
533
----------------------------------------
534
Max 0.717768 constrained
537
Tot -0.000000 0.055861 -0.000000
538
----------------------------------------
540
Res 0.399597 sqrt( Sum f_i^2 / 3N )
541
----------------------------------------
542
Max 0.717766 constrained
536
544
Stress-tensor-Voigt (kbar): -20.20 -3.68 22.43 0.00 0.00 0.00
537
545
(Free)E + p*V (eV/cell) -465.7698
540
548
siesta: e1, e2, sigma, nhist: -26.00 eV 4.00 eV 0.20 eV 500
542
550
siesta: Program's energy decomposition (eV):
543
siesta: Ebs = -104.740964
551
siesta: Ebs = -104.740961
544
552
siesta: Eions = 815.854478
545
553
siesta: Ena = 175.154321
546
siesta: Ekin = 350.790386
554
siesta: Ekin = 350.790387
547
555
siesta: Enl = -61.961783
548
556
siesta: Eso = 0.000000
549
557
siesta: Eldau = 0.000000
550
siesta: DEna = -1.781926
558
siesta: DEna = -1.781929
551
559
siesta: DUscf = 0.727495
552
560
siesta: DUext = 0.000000
553
561
siesta: Exc = -112.914686
556
564
siesta: Emeta = 0.000000
557
565
siesta: Emolmec = 0.000000
558
566
siesta: Ekinion = 0.000000
559
siesta: Eharris = -465.840672
560
siesta: Etot = -465.840672
561
siesta: FreeEng = -465.840672
567
siesta: Eharris = -465.840673
568
siesta: Etot = -465.840673
569
siesta: FreeEng = -465.840673
563
571
siesta: Final energy (eV):
564
siesta: Band Struct. = -104.740964
565
siesta: Kinetic = 350.790386
566
siesta: Hartree = 382.623371
572
siesta: Band Struct. = -104.740961
573
siesta: Kinetic = 350.790387
574
siesta: Hartree = 382.623367
567
575
siesta: Eldau = 0.000000
568
576
siesta: Eso = 0.000000
569
577
siesta: Ext. field = 0.000000
570
578
siesta: Exch.-corr. = -112.914686
571
siesta: Ion-electron = -1072.833875
572
siesta: Ion-ion = -13.505868
579
siesta: Ion-electron = -1072.833868
580
siesta: Ion-ion = -13.505875
573
581
siesta: Ekinion = 0.000000
574
siesta: Total = -465.840672
582
siesta: Total = -465.840673
575
583
siesta: Fermi = -2.158751
577
585
siesta: Atomic forces (eV/Ang):
578
siesta: 1 -0.000000 -0.501438 -0.000000
579
siesta: 2 0.717768 0.278649 -0.000000
580
siesta: 3 -0.717768 0.278649 -0.000000
586
siesta: 1 0.000000 -0.501435 -0.000000
587
siesta: 2 0.717766 0.278648 -0.000000
588
siesta: 3 -0.717766 0.278648 -0.000000
581
589
siesta: ----------------------------------------
582
siesta: Tot -0.000000 0.055859 -0.000000
590
siesta: Tot -0.000000 0.055861 -0.000000
584
592
siesta: Stress tensor (static) (eV/Ang**3):
585
593
siesta: -0.012608 0.000000 0.000000
592
600
siesta: Solid Molecule Units
593
601
siesta: 0.00000328 -0.00001818 Ry/Bohr**3
594
602
siesta: 0.00030112 -0.00166940 eV/Ang**3
595
siesta: 0.48245631 -2.67470545 kBar
596
(Free)E+ p_basis*V_orbitals = -465.255505
597
(Free)Eharris+ p_basis*V_orbitals = -465.255505
603
siesta: 0.48244709 -2.67470419 kBar
604
(Free)E+ p_basis*V_orbitals = -465.255506
605
(Free)Eharris+ p_basis*V_orbitals = -465.255506
599
siesta: Electric dipole (a.u.) = 0.000000 0.558282 0.000000
600
siesta: Electric dipole (Debye) = 0.000000 1.419012 0.000000
601
>> End of run: 18-AUG-2016 8:42:21
607
siesta: Electric dipole (a.u.) = -0.000000 0.558282 0.000000
608
siesta: Electric dipole (Debye) = -0.000000 1.419012 0.000000
609
>> End of run: 2-JUL-2017 11:40:46