2
***********************
4
***********************
6
reinit: Reading from ../pb_filter_tol.fdf
8
reinit: -----------------------------------------------------------------------
9
reinit: System Name: bulk Lead -- filtering by tolerance
10
reinit: -----------------------------------------------------------------------
11
reinit: System Label: pb_filter_tol
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
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
11
METIS ordering support
24
13
* Running on 8 nodes in parallel
25
>> Start of run: 2-JUL-2017 11:58:13
14
>> Start of run: 5-NOV-2018 10:58:37
16
***********************
18
***********************
20
reinit: Reading from ../pb_filter_tol.fdf
22
reinit: -----------------------------------------------------------------------
23
reinit: System Name: bulk Lead -- filtering by tolerance
24
reinit: -----------------------------------------------------------------------
25
reinit: System Label: pb_filter_tol
26
reinit: -----------------------------------------------------------------------
27
28
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
28
29
Species number: 1 Atomic number: 82 Label: Pb
31
32
Reading pseudopotential information in formatted form from Pb.psf
33
34
Pseudopotential generated from a relativistic atomic calculation
34
There are spin-orbit pseudopotentials available
35
Spin-orbit interaction is not included in this calculation
37
36
Valence configuration for pseudopotential generation:
266
265
redata: Number of Atomic Species = 1
267
266
redata: Charge density info will appear in .RHO file
268
267
redata: Write Mulliken Pop. = NO
268
redata: Matel table size (NRTAB) = 1024
269
269
redata: Mesh Cutoff = 200.0000 Ry
270
270
redata: Net charge of the system = 0.0000 |e|
271
271
redata: Min. number of SCF Iter = 0
272
redata: Max. number of SCF Iter = 50
272
redata: Max. number of SCF Iter = 1000
273
redata: SCF convergence failure will abort job
273
274
redata: SCF mix quantity = Hamiltonian
274
275
redata: Mix DM or H after convergence = F
275
276
redata: Recompute H after scf cycle = F
282
283
redata: Require Harris convergence for SCF = F
283
284
redata: Harris energy tolerance for SCF = 0.000100 eV
284
285
redata: Require DM convergence for SCF = T
285
redata: DM tolerance for SCF = 0.0001
286
redata: DM tolerance for SCF = 0.000100
286
287
redata: Require EDM convergence for SCF = F
287
288
redata: EDM tolerance for SCF = 0.001000 eV
288
289
redata: Require H convergence for SCF = T
293
294
redata: Use continuation files for DM = F
294
295
redata: Neglect nonoverlap interactions = F
295
296
redata: Method of Calculation = Diagonalization
296
redata: Divide and Conquer = T
297
297
redata: Electronic Temperature = 299.9869 K
298
298
redata: Fix the spin of the system = F
299
299
redata: Dynamics option = Single-point calculation
343
343
siesta: k-grid: 0 7 0 0.500
344
344
siesta: k-grid: 0 0 7 0.500
346
diag: Algorithm = D&C
347
diag: Parallel over k = F
348
diag: Use parallel 2D distribution = T
349
diag: Parallel block-size = 1
350
diag: Parallel distribution = 2 x 4
351
diag: Used triangular part = Lower
352
diag: Absolute tolerance = 0.100E-15
353
diag: Orthogonalization factor = 0.100E-05
354
diag: Memory factor = 1.0000
346
356
superc: Internal auxiliary supercell: 5 x 5 x 5 = 125
347
357
superc: Number of atoms, orbitals, and projectors: 125 1625 2000
360
ts: **************************************************************
361
ts: Save H and S matrices = F
362
ts: Save DM and EDM matrices = F
363
ts: Fix Hartree potential = F
364
ts: Only save the overlap matrix S = F
365
ts: **************************************************************
367
************************ Begin: TS CHECKS AND WARNINGS ************************
368
************************ End: TS CHECKS AND WARNINGS **************************
350
371
====================================
351
372
Single-point calculation
352
373
====================================
417
437
stepf: Fermi-Dirac step function
419
439
siesta: Program's energy decomposition (eV):
420
siesta: Ebs = -30.185259
440
siesta: Ebs = -30.185255
421
441
siesta: Eions = 122.930792
422
442
siesta: Ena = 18.410043
423
siesta: Ekin = 30.509662
424
siesta: Enl = 12.673245
443
siesta: Ekin = 30.509661
444
siesta: Enl = 12.673243
425
445
siesta: Eso = 0.000000
426
446
siesta: Eldau = 0.000000
427
siesta: DEna = 2.300900
447
siesta: DEna = 2.300903
428
448
siesta: DUscf = 0.110792
429
449
siesta: DUext = 0.000000
430
siesta: Exc = -290.068988
450
siesta: Enegf = 0.000000
451
siesta: Exc = -290.068987
431
452
siesta: eta*DQ = 0.000000
432
453
siesta: Emadel = 0.000000
433
454
siesta: Emeta = 0.000000
434
455
siesta: Emolmec = 0.000000
435
456
siesta: Ekinion = 0.000000
436
siesta: Eharris = -352.881178
457
siesta: Eharris = -352.881176
437
458
siesta: Etot = -348.995137
438
siesta: FreeEng = -348.996415
459
siesta: FreeEng = -348.996414
440
461
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
441
scf: 1 -352.881178 -348.995137 -348.996415 0.389653 -2.006579 0.373177
442
timer: Routine,Calls,Time,% = IterSCF 1 1.070 57.50
443
scf: 2 -348.996037 -348.995588 -348.996866 0.003226 -2.013870 0.353013
444
scf: 3 -349.002768 -348.999324 -349.000712 0.055186 -2.143399 0.000801
445
scf: 4 -348.999324 -348.999324 -349.000712 0.000081 -2.143334 0.000819
462
scf: 1 -352.881176 -348.995137 -348.996414 0.389654 -2.006581 0.373178
463
timer: Routine,Calls,Time,% = IterSCF 1 1.136 52.21
464
scf: 2 -348.996037 -348.995587 -348.996866 0.003226 -2.013872 0.353013
465
scf: 3 -349.002767 -348.999323 -349.000711 0.055186 -2.143400 0.000801
466
scf: 4 -348.999324 -348.999324 -349.000711 0.000081 -2.143335 0.000819
447
468
SCF Convergence by DM+H criterion
448
max |DM_out - DM_in| : 0.0000806800
449
max |H_out - H_in| (eV) : 0.0008191993
469
max |DM_out - DM_in| : 0.0000807704
470
max |H_out - H_in| (eV) : 0.0008192035
450
471
SCF cycle converged after 4 iterations
452
473
Using DM_out to compute the final energy and forces
459
480
siesta: Atomic forces (eV/Ang):
460
481
----------------------------------------
461
Tot 0.000000 -0.000000 -0.000000
482
Tot 0.000000 0.000000 -0.000000
462
483
----------------------------------------
464
485
Res 0.000000 sqrt( Sum f_i^2 / 3N )
466
487
Max 0.000000 constrained
468
489
Stress-tensor-Voigt (kbar): 31.55 31.55 31.55 -8.37 -8.37 -8.37
469
(Free)E + p*V (eV/cell) -349.5764
490
(Free)E + p*V (eV/cell) -349.5763
470
491
Target enthalpy (eV/cell) -349.0007
472
493
siesta: Program's energy decomposition (eV):
473
siesta: Ebs = -30.125529
494
siesta: Ebs = -30.125524
474
495
siesta: Eions = 122.930792
475
496
siesta: Ena = 18.410043
476
siesta: Ekin = 30.736699
477
siesta: Enl = 12.743832
497
siesta: Ekin = 30.736697
498
siesta: Enl = 12.743830
478
499
siesta: Eso = 0.000000
479
500
siesta: Eldau = 0.000000
480
siesta: DEna = 2.140216
501
siesta: DEna = 2.140219
481
502
siesta: DUscf = 0.095221
482
503
siesta: DUext = 0.000000
483
siesta: Exc = -290.194544
504
siesta: Enegf = 0.000000
505
siesta: Exc = -290.194542
484
506
siesta: eta*DQ = 0.000000
485
507
siesta: Emadel = 0.000000
486
508
siesta: Emeta = 0.000000
488
510
siesta: Ekinion = 0.000000
489
511
siesta: Eharris = -348.999324
490
512
siesta: Etot = -348.999324
491
siesta: FreeEng = -349.000712
513
siesta: FreeEng = -349.000711
493
515
siesta: Final energy (eV):
494
siesta: Band Struct. = -30.125529
495
siesta: Kinetic = 30.736699
496
siesta: Hartree = 1.179478
516
siesta: Band Struct. = -30.125524
517
siesta: Kinetic = 30.736697
518
siesta: Hartree = 1.179477
497
519
siesta: Eldau = 0.000000
498
520
siesta: Eso = 0.000000
499
521
siesta: Ext. field = 0.000000
500
siesta: Exch.-corr. = -290.194544
501
siesta: Ion-electron = -15.818591
502
siesta: Ion-ion = -74.902366
522
siesta: Enegf = 0.000000
523
siesta: Exch.-corr. = -290.194542
524
siesta: Ion-electron = -15.818589
525
siesta: Ion-ion = -74.902367
503
526
siesta: Ekinion = 0.000000
504
527
siesta: Total = -348.999324
505
siesta: Fermi = -2.143334
528
siesta: Fermi = -2.143335
507
530
siesta: Stress tensor (static) (eV/Ang**3):
508
siesta: 0.019694 -0.005227 -0.005227
509
siesta: -0.005227 0.019694 -0.005227
510
siesta: -0.005227 -0.005227 0.019694
531
siesta: 0.019690 -0.005226 -0.005226
532
siesta: -0.005226 0.019690 -0.005226
533
siesta: -0.005226 -0.005226 0.019690
512
535
siesta: Cell volume = 29.232542 Ang**3
514
537
siesta: Pressure (static):
515
538
siesta: Solid Molecule Units
516
siesta: -0.00021449 -0.00021449 Ry/Bohr**3
517
siesta: -0.01969380 -0.01969380 eV/Ang**3
518
siesta: -31.55328481 -31.55328481 kBar
539
siesta: -0.00021445 -0.00021445 Ry/Bohr**3
540
siesta: -0.01969034 -0.01969034 eV/Ang**3
541
siesta: -31.54774664 -31.54774664 kBar
519
542
(Free)E+ p_basis*V_orbitals = -348.350761
520
543
(Free)Eharris+ p_basis*V_orbitals = -348.350761
521
>> End of run: 2-JUL-2017 11:58:18
544
>> End of run: 5-NOV-2018 10:58:42