83
83
reinit: -----------------------------------------------------------------------
84
84
reinit: System Label: elec_au_100
85
85
reinit: -----------------------------------------------------------------------
86
Siesta Version: trunk-557
87
Architecture : x86_64-linux-gcc
88
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
89
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
90
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
86
Siesta Version: siesta-4.1--731
87
Architecture : x86_64-linux-n-62-18-14
88
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto -fuse-linker-plugin
89
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
90
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
418
413
outcell: Cell volume (Ang**3) : 67.8273
419
414
<dSpData1D:S at geom step 0
420
415
<sparsity:sparsity for geom step 0
421
nrows_g=36 nrows=19 sparsity=21.0177 nnzs=27239, refcount: 7>
422
<dData1D:(new from dSpData1D) n=27239, refcount: 1>
416
nrows_g=36 nrows=8 sparsity=8.9691 nnzs=11624, refcount: 7>
417
<dData1D:(new from dSpData1D) n=11624, refcount: 1>
425
420
Initializing Density Matrix...
426
422
Attempting to read DM from file... Failed...
427
DM after filling with atomic data:
428
<dSpData2D:(DM initialized from atoms)
423
DM filled with atomic data:
424
<dSpData2D:DM initialized from atoms
429
425
<sparsity:sparsity for geom step 0
430
nrows_g=36 nrows=19 sparsity=21.0177 nnzs=27239, refcount: 8>
431
<dData2D:(DMatomic) n=27239 m=1, refcount: 1>
426
nrows_g=36 nrows=8 sparsity=8.9691 nnzs=11624, refcount: 8>
427
<dData2D:DM n=11624 m=1, refcount: 1>
430
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 76 267
433
431
New grid distribution: 1
437
441
InitMesh: MESH = 18 x 18 x 50 = 16200
438
442
InitMesh: (bp) = 9 x 9 x 25 = 2025
439
443
InitMesh: Mesh cutoff (required, used) = 100.000 103.859 Ry
440
ExtMesh (bp) on 0 = 57 x 57 x 61 = 198189
444
ExtMesh (bp) on 0 = 57 x 53 x 55 = 166155
441
445
New grid distribution: 2
444
454
New grid distribution: 3
447
463
Setting up quadratic distribution...
448
ExtMesh (bp) on 0 = 57 x 57 x 60 = 194940
449
PhiOnMesh: Number of (b)points on node 0 = 972
450
PhiOnMesh: nlist on node 0 = 86353
451
cdiag-debug: Node=1, lwork= 2052>= lworkq= 1442, lrwork= 2197>= lrworkq= 2161, liwork= 270>= liworkq= 270
452
cdiag-debug: Node=0, lwork= 2090>= lworkq= 1442, lrwork= 2413>= lrworkq= 2377, liwork= 270>= liworkq= 270
464
ExtMesh (bp) on 0 = 57 x 52 x 54 = 160056
465
PhiOnMesh: Number of (b)points on node 0 = 216
466
PhiOnMesh: nlist on node 0 = 19252
454
468
stepf: Fermi-Dirac step function
456
470
siesta: Program's energy decomposition (eV):
457
siesta: Ebs = -339.779576
471
siesta: Ebs = -339.779577
458
472
siesta: Eions = 3801.028149
459
473
siesta: Ena = 13.426543
460
siesta: Ekin = 2560.662635
461
siesta: Enl = -1648.981819
474
siesta: Ekin = 2560.662637
475
siesta: Enl = -1648.981821
462
476
siesta: Eso = 0.000000
463
477
siesta: Eldau = 0.000000
464
478
siesta: DEna = 5.153614
465
479
siesta: DUscf = 3.056084
466
480
siesta: DUext = 0.000000
467
siesta: Exc = -2865.037068
481
siesta: Exc = -2865.037069
468
482
siesta: eta*DQ = 0.000000
469
483
siesta: Emadel = 0.000000
470
484
siesta: Emeta = 0.000000
471
485
siesta: Emolmec = 0.000000
472
486
siesta: Ekinion = 0.000000
473
siesta: Eharris = -5727.577471
474
siesta: Etot = -5732.748160
475
siesta: FreeEng = -5732.752599
487
siesta: Eharris = -5727.577472
488
siesta: Etot = -5732.748161
489
siesta: FreeEng = -5732.752600
477
491
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
478
scf: 1 -5727.577471 -5732.748160 -5732.752599 0.248013 -1.795205 1.827345
479
timer: Routine,Calls,Time,% = IterSCF 1 2.436 52.23
480
scf: 2 -5732.962786 -5732.856147 -5732.860387 0.005365 -1.872259 1.693308
481
scf: 3 -5733.927128 -5733.488498 -5733.492105 0.061676 -2.787863 0.025229
482
scf: 4 -5733.484368 -5733.486762 -5733.490369 0.003526 -2.843003 0.082674
483
scf: 5 -5733.489770 -5733.488415 -5733.492023 0.002106 -2.814627 0.020839
484
scf: 6 -5733.488022 -5733.488226 -5733.491833 0.000482 -2.820378 0.033642
485
scf: 7 -5733.488731 -5733.488501 -5733.492110 0.000826 -2.809643 0.009713
486
scf: 8 -5733.488542 -5733.488525 -5733.492135 0.000306 -2.805151 0.000238
487
scf: 9 -5733.488525 -5733.488525 -5733.492135 0.000008 -2.805062 0.000003
492
scf: 1 -5727.577472 -5732.748161 -5732.752600 0.248013 -1.795205 1.827345
493
timer: Routine,Calls,Time,% = IterSCF 1 2.691 65.55
494
scf: 2 -5732.962787 -5732.856148 -5732.860388 0.005365 -1.872259 1.693308
495
scf: 3 -5733.927129 -5733.488498 -5733.492106 0.061676 -2.787863 0.025229
496
scf: 4 -5733.484369 -5733.486763 -5733.490370 0.003526 -2.843003 0.082674
497
scf: 5 -5733.489771 -5733.488416 -5733.492024 0.002106 -2.814627 0.020840
498
scf: 6 -5733.488022 -5733.488226 -5733.491834 0.000482 -2.820386 0.033662
499
scf: 7 -5733.488732 -5733.488502 -5733.492111 0.000827 -2.809643 0.009713
500
scf: 8 -5733.488543 -5733.488526 -5733.492135 0.000306 -2.805151 0.000238
501
scf: 9 -5733.488526 -5733.488526 -5733.492135 0.000008 -2.805062 0.000003
489
503
SCF Convergence by DM+H criterion
490
max |DM_out - DM_in| : 0.0000084738
491
max |H_out - H_in| (eV) : 0.0000028375
504
max |DM_out - DM_in| : 0.0000084718
505
max |H_out - H_in| (eV) : 0.0000028366
492
506
SCF cycle converged after 9 iterations
494
508
Using DM_out to compute the final energy and forces
509
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 76 267
496
511
siesta: E_KS(eV) = -5733.4885
1350
1365
siesta: Fermi energy = -2.805062 eV
1352
1367
siesta: Program's energy decomposition (eV):
1353
siesta: Ebs = -319.329862
1368
siesta: Ebs = -319.329863
1354
1369
siesta: Eions = 3801.028149
1355
1370
siesta: Ena = 13.426543
1356
siesta: Ekin = 2613.072496
1357
siesta: Enl = -1689.699260
1371
siesta: Ekin = 2613.072497
1372
siesta: Enl = -1689.699261
1358
1373
siesta: Eso = 0.000000
1359
1374
siesta: Eldau = 0.000000
1360
1375
siesta: DEna = 3.637107
1361
1376
siesta: DUscf = 1.466406
1362
1377
siesta: DUext = 0.000000
1363
siesta: Exc = -2874.363668
1378
siesta: Exc = -2874.363669
1364
1379
siesta: eta*DQ = 0.000000
1365
1380
siesta: Emadel = 0.000000
1366
1381
siesta: Emeta = 0.000000
1367
1382
siesta: Emolmec = 0.000000
1368
1383
siesta: Ekinion = 0.000000
1369
siesta: Eharris = -5733.488525
1370
siesta: Etot = -5733.488525
1384
siesta: Eharris = -5733.488526
1385
siesta: Etot = -5733.488526
1371
1386
siesta: FreeEng = -5733.492135
1373
1388
siesta: Final energy (eV):
1374
siesta: Band Struct. = -319.329862
1375
siesta: Kinetic = 2613.072496
1376
siesta: Hartree = 408.941456
1389
siesta: Band Struct. = -319.329863
1390
siesta: Kinetic = 2613.072497
1391
siesta: Hartree = 408.941457
1377
1392
siesta: Eldau = 0.000000
1378
1393
siesta: Eso = 0.000000
1379
1394
siesta: Ext. field = 0.000000
1380
siesta: Exch.-corr. = -2874.363668
1381
siesta: Ion-electron = -2809.045765
1382
siesta: Ion-ion = -3072.093044
1395
siesta: Exch.-corr. = -2874.363669
1396
siesta: Ion-electron = -2809.045768
1397
siesta: Ion-ion = -3072.093043
1383
1398
siesta: Ekinion = 0.000000
1384
siesta: Total = -5733.488525
1399
siesta: Total = -5733.488526
1385
1400
siesta: Fermi = -2.805062
1387
1402
siesta: Stress tensor (static) (eV/Ang**3):
1388
1403
siesta: -0.139110 0.000000 0.000000
1389
siesta: 0.000000 -0.139110 0.000000
1390
siesta: 0.000000 0.000000 -0.126470
1404
siesta: 0.000000 -0.139110 -0.000000
1405
siesta: 0.000000 -0.000000 -0.126470
1392
1407
siesta: Cell volume = 67.827326 Ang**3
1394
1409
siesta: Pressure (static):
1395
1410
siesta: Solid Molecule Units
1396
1411
siesta: 0.00146920 0.00146920 Ry/Bohr**3
1397
siesta: 0.13489693 0.13489693 eV/Ang**3
1398
siesta: 216.13105024 216.13105024 kBar
1399
(Free)E+ p_basis*V_orbitals = -5730.720440
1400
(Free)Eharris+ p_basis*V_orbitals = -5730.720440
1401
>> End of run: 18-AUG-2016 22:28:22
1412
siesta: 0.13489694 0.13489694 eV/Ang**3
1413
siesta: 216.13106599 216.13106598 kBar
1414
(Free)E+ p_basis*V_orbitals = -5730.720441
1415
(Free)Eharris+ p_basis*V_orbitals = -5730.720441
1416
>> End of run: 2-JUL-2017 22:28:46