94
94
reinit: -----------------------------------------------------------------------
95
95
reinit: System Label: elec_au_111_abc
96
96
reinit: -----------------------------------------------------------------------
97
Siesta Version: trunk-557
98
Architecture : x86_64-linux-gcc
99
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
100
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 -DTRANSIESTA
101
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
97
Siesta Version: siesta-4.1--731
98
Architecture : x86_64-linux-n-62-18-14
99
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto -fuse-linker-plugin
100
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 -DTRANSIESTA
101
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
103
103
TRANSIESTA support
367
362
Total number of electrons: 33.000000
368
363
Total ionic charge: 33.000000
370
* ProcessorY, Blocksize: 1 14
373
* Orbital distribution balance (max,min): 14 13
365
* ProcessorY, Blocksize: 2 3
368
* Orbital distribution balance (max,min): 6 3
375
370
k-point displ. along 1 input, could be: 0.00 0.50
376
371
k-point displ. along 2 input, could be: 0.00 0.50
426
421
outcell: Cell volume (Ang**3) : 52.9836
427
422
<dSpData1D:S at geom step 0
428
423
<sparsity:sparsity for geom step 0
429
nrows_g=27 nrows=14 sparsity=21.5226 nnzs=15690, refcount: 7>
430
<dData1D:(new from dSpData1D) n=15690, refcount: 1>
424
nrows_g=27 nrows=6 sparsity=11.4047 nnzs=8314, refcount: 7>
425
<dData1D:(new from dSpData1D) n=8314, refcount: 1>
433
428
Initializing Density Matrix...
434
430
Attempting to read DM from file... Failed...
435
DM after filling with atomic data:
436
<dSpData2D:(DM initialized from atoms)
431
DM filled with atomic data:
432
<dSpData2D:DM initialized from atoms
437
433
<sparsity:sparsity for geom step 0
438
nrows_g=27 nrows=14 sparsity=21.5226 nnzs=15690, refcount: 8>
439
<dData2D:(DMatomic) n=15690 m=1, refcount: 1>
434
nrows_g=27 nrows=6 sparsity=11.4047 nnzs=8314, refcount: 8>
435
<dData2D:DM n=8314 m=1, refcount: 1>
438
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 70 237
441
439
New grid distribution: 1
445
449
InitMesh: MESH = 30 x 30 x 90 = 81000
446
450
InitMesh: (bp) = 15 x 15 x 45 = 10125
447
451
InitMesh: Mesh cutoff (required, used) = 350.000 388.144 Ry
448
ExtMesh (bp) on 0 = 107 x 107 x 123 = 1408227
452
ExtMesh (bp) on 0 = 107 x 100 x 112 = 1198400
449
453
New grid distribution: 2
452
462
New grid distribution: 3
455
471
Setting up quadratic distribution...
456
ExtMesh (bp) on 0 = 107 x 107 x 123 = 1408227
457
PhiOnMesh: Number of (b)points on node 0 = 5175
458
PhiOnMesh: nlist on node 0 = 422485
472
ExtMesh (bp) on 0 = 107 x 99 x 112 = 1186416
473
PhiOnMesh: Number of (b)points on node 0 = 1260
474
PhiOnMesh: nlist on node 0 = 103684
460
476
stepf: Fermi-Dirac step function
462
478
siesta: Program's energy decomposition (eV):
463
siesta: Ebs = -264.770512
479
siesta: Ebs = -264.770511
464
480
siesta: Eions = 3513.674752
465
481
siesta: Ena = 174.746453
466
482
siesta: Ekin = 1869.332386
483
499
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
484
500
scf: 1 -2710.535822 -2713.450080 -2713.450522 0.220190 -2.474736 1.770049
485
timer: Routine,Calls,Time,% = IterSCF 1 12.336 81.09
486
scf: 2 -2713.552048 -2713.501250 -2713.501669 0.003041 -2.518453 1.692743
487
scf: 3 -2714.399726 -2714.031333 -2714.031651 0.058907 -3.404162 0.023979
488
scf: 4 -2714.031060 -2714.031235 -2714.031556 0.001172 -3.422817 0.021486
489
scf: 5 -2714.031458 -2714.031365 -2714.031686 0.001288 -3.418100 0.001859
501
timer: Routine,Calls,Time,% = IterSCF 1 2.363 52.07
502
scf: 2 -2713.552048 -2713.501250 -2713.501668 0.003041 -2.518453 1.692743
503
scf: 3 -2714.399726 -2714.031332 -2714.031650 0.058907 -3.404162 0.023979
504
scf: 4 -2714.031059 -2714.031235 -2714.031556 0.001172 -3.422817 0.021487
505
scf: 5 -2714.031458 -2714.031365 -2714.031685 0.001288 -3.418100 0.001859
490
506
scf: 6 -2714.031364 -2714.031365 -2714.031685 0.000080 -3.417042 0.002725
491
scf: 7 -2714.031368 -2714.031367 -2714.031687 0.000361 -3.417816 0.000195
492
scf: 8 -2714.031367 -2714.031367 -2714.031687 0.000022 -3.417765 0.000003
507
scf: 7 -2714.031367 -2714.031366 -2714.031686 0.000361 -3.417814 0.000193
508
scf: 8 -2714.031366 -2714.031366 -2714.031686 0.000029 -3.417767 0.000028
494
510
SCF Convergence by DM+H criterion
495
max |DM_out - DM_in| : 0.0000218520
496
max |H_out - H_in| (eV) : 0.0000026862
511
max |DM_out - DM_in| : 0.0000289944
512
max |H_out - H_in| (eV) : 0.0000283909
497
513
SCF cycle converged after 8 iterations
499
515
Using DM_out to compute the final energy and forces
516
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 70 237
501
518
siesta: E_KS(eV) = -2714.0314
2997
3014
821 1 -10.53 -9.86 -9.36 -8.92 -8.71 -8.47 -8.18 -7.83 -7.60 -7.40
2998
3015
-6.69 -6.52 -6.37 -5.76 -5.64 -5.37 -4.58 -1.53 4.99 5.56
2999
3016
7.85 8.31 11.57 13.11 13.46 16.20 21.35
3000
822 1 -9.72 -9.48 -9.30 -8.92 -8.83 -8.46 -8.28 -7.93 -7.64 -7.07
3017
822 1 -9.72 -9.48 -9.30 -8.92 -8.83 -8.47 -8.28 -7.93 -7.64 -7.07
3001
3018
-6.85 -6.54 -6.31 -5.34 -5.28 -3.69 -2.18 0.51 2.72 2.76
3002
3019
5.87 5.95 9.47 9.92 10.78 13.39 18.08
3003
3020
823 1 -9.60 -9.53 -9.05 -9.02 -8.66 -8.56 -8.36 -7.65 -7.41 -7.14
3004
3021
-6.71 -6.39 -5.76 -5.73 -5.42 -1.35 -1.29 0.54 1.25 1.96
3005
3022
4.76 5.37 5.87 9.59 11.45 13.18 15.59
3006
824 1 -9.72 -9.48 -9.30 -8.92 -8.83 -8.46 -8.28 -7.93 -7.64 -7.07
3023
824 1 -9.72 -9.48 -9.30 -8.92 -8.83 -8.47 -8.28 -7.93 -7.64 -7.07
3007
3024
-6.85 -6.54 -6.31 -5.34 -5.28 -3.69 -2.18 0.51 2.72 2.76
3008
3025
5.87 5.95 9.47 9.92 10.78 13.39 18.08
3009
3026
825 1 -10.53 -9.86 -9.36 -8.92 -8.71 -8.47 -8.18 -7.83 -7.60 -7.40
3081
3098
849 1 -9.60 -9.53 -9.05 -9.02 -8.66 -8.56 -8.36 -7.65 -7.41 -7.14
3082
3099
-6.71 -6.39 -5.76 -5.73 -5.42 -1.35 -1.29 0.54 1.25 1.96
3083
3100
4.76 5.37 5.87 9.59 11.45 13.18 15.59
3084
850 1 -9.72 -9.48 -9.30 -8.92 -8.83 -8.46 -8.28 -7.93 -7.64 -7.07
3101
850 1 -9.72 -9.48 -9.30 -8.92 -8.83 -8.47 -8.28 -7.93 -7.64 -7.07
3085
3102
-6.85 -6.54 -6.31 -5.34 -5.28 -3.69 -2.18 0.51 2.72 2.76
3086
3103
5.87 5.95 9.47 9.92 10.78 13.39 18.08
3087
3104
851 1 -10.25 -9.82 -9.50 -9.19 -8.84 -8.35 -8.19 -7.97 -7.67 -7.20
3088
3105
-6.91 -6.77 -6.25 -5.81 -5.42 -5.30 -4.07 -1.56 4.36 4.90
3089
3106
7.65 10.40 11.29 12.60 13.02 17.28 20.08
3090
3107
852 1 -11.16 -10.01 -9.74 -8.86 -8.74 -8.46 -7.94 -7.66 -7.59 -7.35
3091
-7.32 -6.86 -6.83 -6.73 -6.14 -5.32 -4.71 -2.67 3.29 8.00
3108
-7.32 -6.86 -6.83 -6.73 -6.14 -5.33 -4.71 -2.67 3.29 8.00
3092
3109
11.46 12.17 13.43 14.72 17.59 20.82 20.84
3093
3110
853 1 -11.52 -10.12 -9.58 -8.89 -8.52 -8.48 -8.04 -8.01 -7.66 -7.55
3094
3111
-7.07 -6.90 -6.81 -6.70 -6.24 -5.73 -5.19 -2.96 3.28 10.87
6414
6431
1960 1 -10.58 -9.89 -9.89 -9.48 -9.48 -8.07 -8.06 -6.78 -6.78 -6.19
6415
6432
-6.19 -5.42 -5.41 -5.27 -5.27 -3.93 -2.17 -2.17 -0.58 4.46
6416
6433
4.46 8.20 8.20 11.32 11.32 19.01 19.02
6417
siesta: Fermi energy = -3.417765 eV
6434
siesta: Fermi energy = -3.417767 eV
6419
6436
siesta: Program's energy decomposition (eV):
6420
siesta: Ebs = -250.027565
6437
siesta: Ebs = -250.027543
6421
6438
siesta: Eions = 3513.674752
6422
6439
siesta: Ena = 174.746453
6423
siesta: Ekin = 1909.084400
6424
siesta: Enl = -884.137759
6440
siesta: Ekin = 1909.084456
6441
siesta: Enl = -884.137792
6425
6442
siesta: Eso = 0.000000
6426
6443
siesta: Eldau = 0.000000
6427
siesta: DEna = 23.462921
6428
siesta: DUscf = 1.156166
6444
siesta: DEna = 23.462906
6445
siesta: DUscf = 1.156164
6429
6446
siesta: DUext = 0.000000
6430
siesta: Exc = -424.668796
6447
siesta: Exc = -424.668801
6431
6448
siesta: eta*DQ = 0.000000
6432
6449
siesta: Emadel = 0.000000
6433
6450
siesta: Emeta = 0.000000
6434
6451
siesta: Emolmec = 0.000000
6435
6452
siesta: Ekinion = 0.000000
6436
siesta: Eharris = -2714.031367
6437
siesta: Etot = -2714.031367
6438
siesta: FreeEng = -2714.031687
6453
siesta: Eharris = -2714.031366
6454
siesta: Etot = -2714.031366
6455
siesta: FreeEng = -2714.031686
6440
6457
siesta: Final energy (eV):
6441
siesta: Band Struct. = -250.027565
6442
siesta: Kinetic = 1909.084400
6443
siesta: Hartree = 308.792180
6458
siesta: Band Struct. = -250.027543
6459
siesta: Kinetic = 1909.084456
6460
siesta: Hartree = 308.792203
6444
6461
siesta: Eldau = 0.000000
6445
6462
siesta: Eso = 0.000000
6446
6463
siesta: Ext. field = 0.000000
6447
siesta: Exch.-corr. = -424.668796
6448
siesta: Ion-electron = -2220.937032
6449
siesta: Ion-ion = -2286.302119
6464
siesta: Exch.-corr. = -424.668801
6465
siesta: Ion-electron = -2220.937104
6466
siesta: Ion-ion = -2286.302120
6450
6467
siesta: Ekinion = 0.000000
6451
siesta: Total = -2714.031367
6452
siesta: Fermi = -3.417765
6468
siesta: Total = -2714.031366
6469
siesta: Fermi = -3.417767
6454
6471
siesta: Stress tensor (static) (eV/Ang**3):
6455
siesta: 0.016503 -0.000000 0.000000
6456
siesta: -0.000000 0.016503 0.000000
6457
siesta: 0.000000 0.000000 0.033043
6472
siesta: 0.016504 -0.000000 0.000000
6473
siesta: -0.000000 0.016504 0.000000
6474
siesta: 0.000000 0.000000 0.033041
6459
6476
siesta: Cell volume = 52.983633 Ang**3
6461
6478
siesta: Pressure (static):
6462
6479
siesta: Solid Molecule Units
6463
6480
siesta: -0.00023979 -0.00023979 Ry/Bohr**3
6464
siesta: -0.02201655 -0.02201655 eV/Ang**3
6465
siesta: -35.27479084 -35.27479043 kBar
6466
(Free)E+ p_basis*V_orbitals = -2711.952916
6467
(Free)Eharris+ p_basis*V_orbitals = -2711.952916
6468
>> End of run: 19-AUG-2016 0:08:54
6481
siesta: -0.02201658 -0.02201657 eV/Ang**3
6482
siesta: -35.27482407 -35.27481670 kBar
6483
(Free)E+ p_basis*V_orbitals = -2711.952915
6484
(Free)Eharris+ p_basis*V_orbitals = -2711.952915
6485
>> End of run: 2-JUL-2017 23:05:59