10
10
reinit: -----------------------------------------------------------------------
11
11
reinit: System Label: si-optical
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 9:11:57
24
* Running on 8 nodes in parallel
25
>> Start of run: 2-JUL-2017 12:01:19
27
27
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
28
28
Species number: 1 Atomic number: 14 Label: Si
240
239
redata: Require Harris convergence for SCF = F
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redata: Harris energy tolerance for SCF = 0.000100 eV
242
241
redata: Require DM convergence for SCF = T
243
redata: DM tolerance for SCF = 0.000100
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redata: DM tolerance for SCF = 0.0001
243
redata: Require EDM convergence for SCF = F
244
redata: EDM tolerance for SCF = 0.001000 eV
244
245
redata: Require H convergence for SCF = T
245
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redata: Hamiltonian tolerance for SCF = 0.001000 eV
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redata: Require (free) Energy convergence for SCF = F
286
283
Total number of electrons: 8.000000
287
284
Total ionic charge: 8.000000
289
* ProcessorY, Blocksize: 2 7
292
* Orbital distribution balance (max,min): 7 5
286
* ProcessorY, Blocksize: 2 3
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* Orbital distribution balance (max,min): 5 3
294
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Kpoints in: 75 . Kpoints trimmed: 63
321
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outcell: Cell volume (Ang**3) : 40.0258
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<dSpData1D:S at geom step 0
323
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<sparsity:sparsity for geom step 0
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nrows_g=26 nrows=7 sparsity=11.5222 nnzs=7789, refcount: 7>
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<dData1D:(new from dSpData1D) n=7789, refcount: 1>
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nrows_g=26 nrows=5 sparsity=9.5902 nnzs=6483, refcount: 7>
322
<dData1D:(new from dSpData1D) n=6483, refcount: 1>
328
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Initializing Density Matrix...
329
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Attempting to read DM from file... Failed...
330
DM after filling with atomic data:
331
<dSpData2D:(DM initialized from atoms)
328
DM filled with atomic data:
329
<dSpData2D:DM initialized from atoms
332
330
<sparsity:sparsity for geom step 0
333
nrows_g=26 nrows=7 sparsity=11.5222 nnzs=7789, refcount: 8>
334
<dData2D:(DMatomic) n=7789 m=1, refcount: 1>
331
nrows_g=26 nrows=5 sparsity=9.5902 nnzs=6483, refcount: 8>
332
<dData2D:DM n=6483 m=1, refcount: 1>
335
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 38 269
336
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New grid distribution: 1
342
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InitMesh: MESH = 24 x 24 x 24 = 13824
343
347
InitMesh: (bp) = 12 x 12 x 12 = 1728
344
348
InitMesh: Mesh cutoff (required, used) = 150.000 161.974 Ry
345
ExtMesh (bp) on 0 = 68 x 62 x 62 = 261392
349
ExtMesh (bp) on 0 = 68 x 62 x 59 = 248744
346
350
New grid distribution: 2
351
359
New grid distribution: 3
356
368
Setting up quadratic distribution...
357
ExtMesh (bp) on 0 = 68 x 62 x 62 = 261392
358
PhiOnMesh: Number of (b)points on node 0 = 432
359
PhiOnMesh: nlist on node 0 = 43737
360
cdiag-debug: Node=3, lwork= 301>= lworkq= 257, lrwork= 693>= lrworkq= 667, liwork= 216>= liworkq= 200
361
cdiag-debug: Node=0, lwork= 343>= lworkq= 271, lrwork= 849>= lrworkq= 823, liwork= 216>= liworkq= 200
362
cdiag-debug: Node=1, lwork= 329>= lworkq= 271, lrwork= 765>= lrworkq= 739, liwork= 216>= liworkq= 200
363
cdiag-debug: Node=2, lwork= 315>= lworkq= 257, lrwork= 765>= lrworkq= 739, liwork= 216>= liworkq= 200
369
ExtMesh (bp) on 0 = 62 x 62 x 62 = 238328
370
PhiOnMesh: Number of (b)points on node 0 = 216
371
PhiOnMesh: nlist on node 0 = 23933
365
373
stepf: Fermi-Dirac step function
367
375
siesta: Program's energy decomposition (eV):
368
siesta: Ebs = -79.223267
376
siesta: Ebs = -79.223268
369
377
siesta: Eions = 380.802124
370
378
siesta: Ena = 117.077053
371
379
siesta: Ekin = 82.160904
372
siesta: Enl = 29.069542
380
siesta: Enl = 29.069543
373
381
siesta: Eso = 0.000000
374
382
siesta: Eldau = 0.000000
375
siesta: DEna = 1.934241
383
siesta: DEna = 1.934240
376
384
siesta: DUscf = 0.375021
377
385
siesta: DUext = 0.000000
378
siesta: Exc = -65.250421
386
siesta: Exc = -65.250422
379
387
siesta: eta*DQ = 0.000000
380
388
siesta: Emadel = 0.000000
381
389
siesta: Emeta = 0.000000
388
396
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
389
397
scf: 1 -213.820204 -215.435784 -215.435784 1.862806 -4.743561 0.359288
390
timer: Routine,Calls,Time,% = IterSCF 1 1.072 27.02
391
scf: 2 -215.450312 -215.443226 -215.443226 0.014733 -4.673216 0.223504
398
timer: Routine,Calls,Time,% = IterSCF 1 0.560 36.92
399
scf: 2 -215.450312 -215.443227 -215.443227 0.014733 -4.673216 0.223504
392
400
scf: 3 -215.451681 -215.447961 -215.447963 0.023578 -4.555282 0.002907
393
scf: 4 -215.447970 -215.447966 -215.447968 0.001064 -4.554202 0.001867
394
scf: 5 -215.447967 -215.447966 -215.447968 0.000278 -4.553743 0.000010
395
scf: 6 -215.447966 -215.447966 -215.447968 0.000000 -4.553743 0.000009
401
scf: 4 -215.447971 -215.447966 -215.447968 0.001064 -4.554202 0.001867
402
scf: 5 -215.447967 -215.447967 -215.447969 0.000278 -4.553743 0.000010
403
scf: 6 -215.447967 -215.447967 -215.447969 0.000000 -4.553743 0.000009
397
405
SCF Convergence by DM+H criterion
398
max |DM_out - DM_in| : 0.0000004948
399
max |H_out - H_in| (eV): 0.0000087129
406
max |DM_out - DM_in| : 0.0000004948
407
max |H_out - H_in| (eV) : 0.0000087128
400
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SCF cycle converged after 6 iterations
402
410
Using DM_out to compute the final energy and forces
411
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 38 269
404
413
siesta: E_KS(eV) = -215.4480
422
431
siesta: Ebs = -79.686256
423
432
siesta: Eions = 380.802124
424
433
siesta: Ena = 117.077053
425
siesta: Ekin = 81.470645
426
siesta: Enl = 28.903404
434
siesta: Ekin = 81.470644
435
siesta: Enl = 28.903405
427
436
siesta: Eso = 0.000000
428
437
siesta: Eldau = 0.000000
429
siesta: DEna = 2.633323
438
siesta: DEna = 2.633322
430
439
siesta: DUscf = 0.323270
431
440
siesta: DUext = 0.000000
432
siesta: Exc = -65.053537
441
siesta: Exc = -65.053538
433
442
siesta: eta*DQ = 0.000000
434
443
siesta: Emadel = 0.000000
435
444
siesta: Emeta = 0.000000
436
445
siesta: Emolmec = 0.000000
437
446
siesta: Ekinion = 0.000000
438
siesta: Eharris = -215.447966
439
siesta: Etot = -215.447966
440
siesta: FreeEng = -215.447968
447
siesta: Eharris = -215.447967
448
siesta: Etot = -215.447967
449
siesta: FreeEng = -215.447969
442
451
siesta: Final energy (eV):
443
452
siesta: Band Struct. = -79.686256
444
siesta: Kinetic = 81.470645
453
siesta: Kinetic = 81.470644
445
454
siesta: Hartree = 14.615406
446
455
siesta: Eldau = 0.000000
447
456
siesta: Eso = 0.000000
448
457
siesta: Ext. field = 0.000000
449
siesta: Exch.-corr. = -65.053537
458
siesta: Exch.-corr. = -65.053538
450
459
siesta: Ion-electron = -105.564499
451
siesta: Ion-ion = -140.915981
460
siesta: Ion-ion = -140.915980
452
461
siesta: Ekinion = 0.000000
453
siesta: Total = -215.447966
462
siesta: Total = -215.447967
454
463
siesta: Fermi = -4.553743
456
465
siesta: Stress tensor (static) (eV/Ang**3):
463
472
siesta: Pressure (static):
464
473
siesta: Solid Molecule Units
465
474
siesta: 0.00001171 0.00001171 Ry/Bohr**3
466
siesta: 0.00107497 0.00107497 eV/Ang**3
467
siesta: 1.72231459 1.72231453 kBar
475
siesta: 0.00107499 0.00107499 eV/Ang**3
476
siesta: 1.72233938 1.72233932 kBar
468
477
(Free)E+ p_basis*V_orbitals = -213.898641
469
478
(Free)Eharris+ p_basis*V_orbitals = -213.898641