2
***********************
4
***********************
6
reinit: Reading from elec-z.fdf
8
reinit: -----------------------------------------------------------------------
10
reinit: -----------------------------------------------------------------------
11
reinit: System Label: elec-z
12
reinit: -----------------------------------------------------------------------
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 -DTRANSIESTA
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
1
Siesta Version : siesta-4.1-1033
2
Architecture : x86_64-linux-n-62-18-18
3
Compiler version: GNU Fortran (GCC) 7.3.0
4
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
5
PP flags : -I/zdata/groups/common/nicpa/2018-feb/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/zlib/1.2.11/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hdf5/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/pnetcdf/1.8.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/netcdf/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/parmetis/4.0.3/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scotch/6.0.4/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/mumps/5.1.2/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/fftw/3.3.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/elpa/2017.05.003/gnu-7.3.0/include/elpa -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__MRRR
6
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -lopenblas -L/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
22
10
NetCDF-4 MPI-IO support
23
11
METIS ordering support
25
13
* Running on 8 nodes in parallel
26
>> Start of run: 2-JUL-2017 23:03:56
14
>> Start of run: 5-NOV-2018 14:29:11
16
***********************
18
***********************
20
reinit: Reading from elec-z.fdf
22
reinit: -----------------------------------------------------------------------
24
reinit: -----------------------------------------------------------------------
25
reinit: System Label: elec-z
26
reinit: -----------------------------------------------------------------------
28
28
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
29
29
Species number: 1 Atomic number: 6 Label: C
269
270
siesta: k-grid: 0 1 0 0.000
270
271
siesta: k-grid: 0 0 1 0.000
273
diag: Algorithm = D&C
274
diag: Parallel over k = F
275
diag: Use parallel 2D distribution = T
276
diag: Parallel block-size = 4
277
diag: Parallel distribution = 2 x 4
278
diag: Used triangular part = Lower
279
diag: Absolute tolerance = 0.100E-15
280
diag: Orthogonalization factor = 0.100E-05
281
diag: Memory factor = 1.0000
272
283
superc: Internal auxiliary supercell: 3 x 1 x 1 = 3
273
284
superc: Number of atoms, orbitals, and projectors: 12 108 108
275
k-point displ. along 1 input, could be: 0.00 0.50
276
Kpoints in: 51 . Kpoints trimmed: 51
278
transiesta: k-grid: Number of Green function k-points = 51
279
transiesta: k-grid: Supercell and displacements
280
transiesta: k-grid: 100 0 0 0.000
281
transiesta: k-grid: 0 1 0 0.000
282
transiesta: k-grid: 0 0 1 0.000
284
287
ts: **************************************************************
285
288
ts: Save H and S matrices = T
286
ts: Save DM and EDM matrices = F
289
ts: Save DM and EDM matrices = T
287
290
ts: Fix Hartree potential = F
288
291
ts: Only save the overlap matrix S = F
289
292
ts: **************************************************************
364
366
stepf: Fermi-Dirac step function
366
368
siesta: Program's energy decomposition (eV):
367
siesta: Ebs = -243.005287
369
siesta: Ebs = -243.034782
368
370
siesta: Eions = 997.139937
369
siesta: Ena = 201.599524
370
siesta: Ekin = 402.166745
371
siesta: Enl = -51.899956
371
siesta: Ena = 201.605307
372
siesta: Ekin = 402.144157
373
siesta: Enl = -51.906752
372
374
siesta: Eso = 0.000000
373
375
siesta: Eldau = 0.000000
374
siesta: DEna = 11.718097
375
siesta: DUscf = 0.864358
376
siesta: DEna = 11.744887
377
siesta: DUscf = 0.864400
376
378
siesta: DUext = 0.000000
377
siesta: Exc = -178.140618
379
siesta: Enegf = 0.000000
380
siesta: Exc = -178.135110
378
381
siesta: eta*DQ = 0.000000
379
382
siesta: Emadel = 0.000000
380
383
siesta: Emeta = 0.000000
381
384
siesta: Emolmec = 0.000000
382
385
siesta: Ekinion = 0.000000
383
siesta: Eharris = -613.306263
384
siesta: Etot = -610.831787
385
siesta: FreeEng = -610.833622
386
siesta: Eharris = -613.294459
387
siesta: Etot = -610.823048
388
siesta: FreeEng = -610.824882
387
390
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
388
scf: 1 -613.306263 -610.831787 -610.833622 1.549745 -5.914739 0.950659
389
timer: Routine,Calls,Time,% = IterSCF 1 0.706 52.41
390
scf: 2 -610.832881 -610.832334 -610.834169 0.000415 -5.961592 0.901587
391
scf: 3 -610.841934 -610.837219 -610.839067 0.007623 -6.823264 0.008364
392
scf: 4 -610.837226 -610.837228 -610.839076 0.000565 -6.825674 0.004337
393
scf: 5 -610.837188 -610.837220 -610.839068 0.001024 -6.835975 0.013285
394
mix: Pulay -- inversion failed, > SVD
395
scf: 6 -610.837236 -610.837233 -610.839081 0.000649 -6.827806 0.000066
396
mix: Pulay -- inversion failed, > SVD
397
scf: 7 -610.837233 -610.837233 -610.839081 0.000000 -6.827804 0.000062
391
scf: 1 -613.294459 -610.823048 -610.824882 1.548813 -5.914667 0.952347
392
timer: Routine,Calls,Time,% = IterSCF 1 0.570 48.63
393
scf: 2 -610.824151 -610.823600 -610.825435 0.000418 -5.961603 0.903168
394
scf: 3 -610.833277 -610.828525 -610.830374 0.007673 -6.824398 0.008501
395
scf: 4 -610.828533 -610.828534 -610.830382 0.000570 -6.826885 0.004390
396
scf: 5 -610.828494 -610.828527 -610.830375 0.001036 -6.837326 0.013463
397
scf: 6 -610.828545 -610.828539 -610.830388 0.000550 -6.830356 0.002205
398
mix: Pulay -- inversion failed, > SVD
399
scf: 7 -610.828540 -610.828540 -610.830388 0.000105 -6.829027 0.000063
400
mix: Pulay -- inversion failed, > SVD
401
scf: 8 -610.828540 -610.828540 -610.830388 0.000000 -6.829025 0.000060
399
403
SCF Convergence by DM+H criterion
400
max |DM_out - DM_in| : 0.0000002505
401
max |H_out - H_in| (eV) : 0.0000623799
402
SCF cycle converged after 7 iterations
404
max |DM_out - DM_in| : 0.0000001945
405
max |H_out - H_in| (eV) : 0.0000598500
406
SCF cycle converged after 8 iterations
404
408
Using DM_out to compute the final energy and forces
405
409
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 8 45
407
siesta: E_KS(eV) = -610.8372
411
siesta: E_KS(eV) = -610.8285
409
siesta: E_KS - E_eggbox = -610.8372
413
siesta: E_KS - E_eggbox = -610.8285
411
415
siesta: Atomic forces (eV/Ang):
412
1 -0.000000 -0.000000 0.000000
413
2 0.000000 -0.000000 0.000000
414
3 -0.000000 0.000000 -0.000000
415
4 0.000000 0.000000 0.000000
416
1 0.000000 0.000000 0.000000
417
2 -0.000000 0.000000 -0.000000
418
3 0.000000 0.000000 0.000000
419
4 -0.000000 -0.000000 -0.000000
416
420
----------------------------------------
417
Tot -0.000000 -0.000000 0.000000
421
Tot -0.000000 0.000000 -0.000000
418
422
----------------------------------------
420
424
Res 0.000000 sqrt( Sum f_i^2 / 3N )
421
425
----------------------------------------
422
426
Max 0.000000 constrained
424
Stress-tensor-Voigt (kbar): 0.00 0.00 -31.33 -0.00 0.00 -0.00
425
(Free)E + p*V (eV/cell) -606.0717
426
Target enthalpy (eV/cell) -610.8391
428
Stress-tensor-Voigt (kbar): 0.00 0.00 -31.47 0.00 0.00 0.00
429
(Free)E + p*V (eV/cell) -606.0417
430
Target enthalpy (eV/cell) -610.8304
428
432
mulliken: Atomic and Orbital Populations:
432
436
2s 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz
434
1 4.000 0.899 0.983 1.085 0.983 0.000 0.017 0.016 0.017
438
1 4.000 0.899 0.983 1.085 0.983 -0.000 0.017 0.016 0.017
436
2 4.000 0.899 0.982 1.085 0.982 0.000 0.018 0.016 0.018
440
2 4.000 0.900 0.982 1.085 0.982 0.000 0.018 0.016 0.018
438
442
3 4.000 0.899 0.983 1.085 0.983 0.000 0.017 0.016 0.017
440
4 4.000 0.899 0.982 1.085 0.982 -0.000 0.018 0.016 0.018
444
4 4.000 0.900 0.982 1.085 0.982 0.000 0.018 0.016 0.018
443
447
mulliken: Qtot = 16.000
445
449
siesta: Program's energy decomposition (eV):
446
siesta: Ebs = -242.559451
450
siesta: Ebs = -242.581713
447
451
siesta: Eions = 997.139937
448
siesta: Ena = 201.599524
449
siesta: Ekin = 402.912527
450
siesta: Enl = -52.118094
452
siesta: Ena = 201.605307
453
siesta: Ekin = 402.900143
454
siesta: Enl = -52.128136
451
455
siesta: Eso = 0.000000
452
456
siesta: Eldau = 0.000000
453
siesta: DEna = 11.284029
454
siesta: DUscf = 0.837245
457
siesta: DEna = 11.305155
458
siesta: DUscf = 0.837174
455
459
siesta: DUext = 0.000000
456
siesta: Exc = -178.212527
460
siesta: Enegf = 0.000000
461
siesta: Exc = -178.208246
457
462
siesta: eta*DQ = 0.000000
458
463
siesta: Emadel = 0.000000
459
464
siesta: Emeta = 0.000000
460
465
siesta: Emolmec = 0.000000
461
466
siesta: Ekinion = 0.000000
462
siesta: Eharris = -610.837233
463
siesta: Etot = -610.837233
464
siesta: FreeEng = -610.839081
467
siesta: Eharris = -610.828540
468
siesta: Etot = -610.828540
469
siesta: FreeEng = -610.830388
466
471
siesta: Final energy (eV):
467
siesta: Band Struct. = -242.559451
468
siesta: Kinetic = 402.912527
469
siesta: Hartree = 1026.446252
472
siesta: Band Struct. = -242.581713
473
siesta: Kinetic = 402.900143
474
siesta: Hartree = 1026.419709
470
475
siesta: Eldau = 0.000000
471
476
siesta: Eso = 0.000000
472
477
siesta: Ext. field = 0.000000
473
siesta: Exch.-corr. = -178.212527
474
siesta: Ion-electron = -2465.426390
475
siesta: Ion-ion = 603.442906
478
siesta: Enegf = 0.000000
479
siesta: Exch.-corr. = -178.208246
480
siesta: Ion-electron = -2465.388834
481
siesta: Ion-ion = 603.448689
476
482
siesta: Ekinion = 0.000000
477
siesta: Total = -610.837233
478
siesta: Fermi = -6.827804
483
siesta: Total = -610.828540
484
siesta: Fermi = -6.829025
480
486
siesta: Stress tensor (static) (eV/Ang**3):
481
siesta: 0.000003 0.000000 -0.000000
482
siesta: -0.000000 0.000003 -0.000000
483
siesta: -0.000000 0.000000 -0.019557
487
siesta: 0.000003 0.000000 0.000000
488
siesta: 0.000000 0.000003 -0.000000
489
siesta: 0.000000 0.000000 -0.019645
485
491
siesta: Cell volume = 731.520000 Ang**3
487
493
siesta: Pressure (static):
488
494
siesta: Solid Molecule Units
489
siesta: 0.00007098 0.00007098 Ry/Bohr**3
490
siesta: 0.00651705 0.00651705 eV/Ang**3
491
siesta: 10.44158516 10.44158516 kBar
492
(Free)E+ p_basis*V_orbitals = -609.894710
493
(Free)Eharris+ p_basis*V_orbitals = -609.894710
495
siesta: 0.00007130 0.00007130 Ry/Bohr**3
496
siesta: 0.00654617 0.00654617 eV/Ang**3
497
siesta: 10.48823652 10.48823654 kBar
498
(Free)E+ p_basis*V_orbitals = -609.886016
499
(Free)Eharris+ p_basis*V_orbitals = -609.886016
495
siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.000000
496
siesta: Electric dipole (Debye) = 0.000000 0.000000 0.000000
497
>> End of run: 2-JUL-2017 23:04:02
501
siesta: Electric dipole (a.u.) = 0.000000 -0.000000 -0.000000
502
siesta: Electric dipole (Debye) = 0.000000 -0.000000 -0.000000
503
>> End of run: 5-NOV-2018 14:29:16