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- Committer: Nick Papior
- Date: 2018-06-13 19:25:31 UTC
- Revision ID: nickpapior@gmail.com-20180613192531-ywkvx48gw10hvtak
Reran all tests for 4.0
Since this 4.0 update implements new tabulated values
a lot of the tests changed values. I have gone through
all OUT.diffs and asserted that the values are agreeing
while they are not equal.
Secondly, many of the tests with HarrisFunctional have been
changed to use regular diagon to make them more predictable
and stable tests.
This commit only deals with Siesta tests.
Since this 4.0 update implements new tabulated values
a lot of the tests changed values. I have gone through
all OUT.diffs and asserted that the values are agreeing
while they are not equal.
Secondly, many of the tests with HarrisFunctional have been
changed to use regular diagon to make them more predictable
and stable tests.
This commit only deals with Siesta tests.
- files added:
- Tests/Reference/32_h2o.out
- files modified:
- Tests/Reference/OMM_h2o.out
added
removed
Tests/Reference/born.out
1
Siesta Version: siesta-4.0--527
2
Architecture : x86_64-linux-n-62-18-14
3
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
4
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 -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__FLOOK
1
Siesta Version : siesta-4.0--578
2
Architecture : x86_64-linux-n-62-25-35
3
Compiler version: GNU Fortran (GCC) 7.3.0
4
Compiler flags : mpif90 -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizationns -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
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/XeonE5-2660v3/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/XeonE5-2660v3/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hdf5-serial/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/netcdf-serial/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/elpa/2017.05.003/gnu-7.3.0/include -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DSIESTA__MRRR
5
6
PARALLEL version
6
7
NetCDF support
7
8
8
9
* Running on 8 nodes in parallel
9
>> Start of run: 2-JUL-2017 11:47:37
10
>> Start of run: 10-JUN-2018 20:57:03
10
11
11
12
***********************
12
13
* WELCOME TO SIESTA *
34
35
#DM.MixingWeight 0.3
35
36
#DM.NumberPulay 3
36
37
#DM.Tolerance 1.0d-5
37
# Here we use Harris since we are just interested in testing the displacement
38
# logic
39
HarrisFunctional T
40
38
************************** End of input data file *****************************
41
39
42
40
reinit: -----------------------------------------------------------------------
209
207
redata: Number of Atomic Species = 1
210
208
redata: Charge density info will appear in .RHO file
211
209
redata: Write Mulliken Pop. = Atomic and Orbital charges
212
redata: Mesh Cutoff = 130.0000 Ry
210
redata: Matel table size (NRTAB) = 1024
211
redata: Mesh Cutoff = 130.0000 Ry
213
212
redata: Net charge of the system = 0.0000 |e|
214
213
redata: Min. number of SCF Iter = 0
215
214
redata: Max. number of SCF Iter = 50
326
325
stepf: Fermi-Dirac step function
327
326
328
327
siesta: Program's energy decomposition (eV):
329
siesta: Ebs = -56.415127
328
siesta: Ebs = -56.415174
330
329
siesta: Eions = 380.802124
331
siesta: Ena = 115.502327
332
siesta: Ekin = 78.997046
333
siesta: Enl = 35.834927
334
siesta: DEna = 0.000000
330
siesta: Ena = 115.502488
331
siesta: Ekin = 78.997045
332
siesta: Enl = 35.834990
333
siesta: DEna = -0.000000
335
334
siesta: DUscf = 0.000000
336
335
siesta: DUext = 0.000000
337
336
siesta: Exc = -64.548605
340
339
siesta: Emeta = 0.000000
341
340
siesta: Emolmec = 0.000000
342
341
siesta: Ekinion = 0.000000
343
siesta: Eharris = -195.484967
344
siesta: Etot = -215.016428
345
siesta: FreeEng = -215.016428
346
347
siesta: Eharris(eV) = -195.484967
348
349
350
siesta: Eharris(eV) = -195.484967
351
352
timer: Routine,Calls,Time,% = IterSCF 1 0.025 6.76
353
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
354
Geom step, scf iteration, dmax: 0 1 1.452350
342
siesta: Eharris = -195.484854
343
siesta: Etot = -215.016205
344
siesta: FreeEng = -215.016205
345
346
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
347
scf: 1 -195.4849 -215.0162 -215.0162 1.45235 -2.6989
348
timer: Routine,Calls,Time,% = IterSCF 1 0.024 11.32
349
scf: 2 -194.6963 -194.6963 -194.6963 0.00000 -1.3490
350
351
SCF Convergence by dMax criterion
352
max |DM_out - DM_in|: 0.00000000
353
SCF cycle converged after 2 iterations
355
354
356
355
Using DM_out to compute the final energy and forces
357
356
358
siesta: E_KS - E_eggbox = -194.6964
357
siesta: E_KS(eV) = -194.6963
358
359
siesta: E_KS - E_eggbox = -194.6963
359
360
360
361
siesta: Atomic forces (eV/Ang):
361
1 -0.000000 0.000000 -0.000000
362
2 -0.000000 -0.000000 0.000000
362
1 -0.000000 -0.000000 -0.000000
363
2 0.000000 0.000000 0.000000
363
364
----------------------------------------
364
Tot -0.000000 0.000000 -0.000000
365
Tot -0.000000 -0.000000 -0.000000
365
366
----------------------------------------
366
367
Max 0.000000
367
368
Res 0.000000 sqrt( Sum f_i^2 / 3N )
368
369
----------------------------------------
369
370
Max 0.000000 constrained
370
371
371
Stress-tensor-Voigt (kbar): -353.28 -353.28 -353.28 -0.00 -0.00 -0.00
372
(Free)E + p*V (eV/cell) -185.8709
373
Target enthalpy (eV/cell) -194.6964
372
Stress-tensor-Voigt (kbar): -515.35 -515.35 -515.35 -0.00 -0.00 -0.00
373
(Free)E + p*V (eV/cell) -181.8218
374
Target enthalpy (eV/cell) -194.6963
374
375
375
376
mulliken: Atomic and Orbital Populations:
376
377
385
386
siesta: Calculating polarization.
386
387
387
388
siesta: Macroscopic polarization per unit cell (a.u.):
388
siesta: Along the lattice vectors 21.767328 21.767328 21.767328
389
siesta: Along cartesian directions 30.783651 30.783651 30.783651
389
siesta: Along the lattice vectors 7.255776 7.255776 7.255776
390
siesta: Along cartesian directions 10.261217 10.261217 10.261217
390
391
391
392
siesta: Macroscopic polarization per unit cell (Debye):
392
siesta: Along the lattice vectors 55.327068 55.327068 55.327068
393
siesta: Along cartesian directions 78.244290 78.244290 78.244289
393
siesta: Along the lattice vectors 18.442356 18.442356 18.442356
394
siesta: Along cartesian directions 26.081430 26.081430 26.081430
394
395
395
396
obc: Macroscopic polarization per unit cell along the lattice vectors (Bohr):
396
obc: 21.767328 21.767328 21.767328
397
obc: 7.255776 7.255776 7.255776
397
398
398
399
====================================
399
400
Begin FC step = 1
417
418
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
418
419
outcell: Cell volume (Ang**3) : 40.0258
419
420
New_DM. Step: 2
420
Initializing Density Matrix...
421
Re-using DM from previous geometry...
422
Re-using DM without extrapolation for lack of history
421
423
New grid distribution: 1
422
424
1 1: 12 1: 6 1: 3
423
425
2 1: 12 1: 6 4: 6
455
457
PhiOnMesh: Number of (b)points on node 0 = 252
456
458
PhiOnMesh: nlist on node 0 = 6708
457
459
458
siesta: Eharris(eV) = -195.478391
459
460
461
siesta: Eharris(eV) = -195.478391
462
463
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
464
Geom step, scf iteration, dmax: 1 1 1.452379
460
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
461
scf: 1 -194.6905 -194.6975 -194.6975 0.01906 -1.3493
462
scf: 2 -194.6893 -194.6893 -194.6893 0.00100 -1.3491
463
scf: 3 -194.6893 -194.6893 -194.6893 0.00018 -1.3491
464
scf: 4 -194.6893 -194.6893 -194.6893 0.00006 -1.3491
465
466
SCF Convergence by dMax criterion
467
max |DM_out - DM_in|: 0.00006406
468
SCF cycle converged after 4 iterations
465
469
466
470
Using DM_out to compute the final energy and forces
467
471
472
siesta: E_KS(eV) = -194.6893
473
468
474
siesta: Atomic forces (eV/Ang):
469
1 0.754383 0.000000 0.000000
470
2 -0.764526 -0.000000 -0.000000
471
----------------------------------------
472
Tot -0.010143 -0.000000 -0.000000
473
----------------------------------------
474
Max 0.764526
475
Res 0.438481 sqrt( Sum f_i^2 / 3N )
476
----------------------------------------
477
Max 0.764526 constrained
475
1 0.785481 -0.000000 -0.000000
476
2 -0.795907 0.000000 0.000000
477
----------------------------------------
478
Tot -0.010426 -0.000000 -0.000000
479
----------------------------------------
480
Max 0.795907
481
Res 0.456517 sqrt( Sum f_i^2 / 3N )
482
----------------------------------------
483
Max 0.795907 constrained
478
484
479
Stress-tensor-Voigt (kbar): -356.37 -356.45 -356.45 -0.00 20.61 -0.00
480
(Free)E + p*V (eV/cell) -185.7853
481
Target enthalpy (eV/cell) -194.6894
485
Stress-tensor-Voigt (kbar): -518.03 -518.41 -518.41 -0.00 23.81 -0.00
486
(Free)E + p*V (eV/cell) -181.7416
487
Target enthalpy (eV/cell) -194.6893
482
488
483
489
mulliken: Atomic and Orbital Populations:
484
490
485
491
Species: Si
486
492
Atom Qatom Qorb
487
493
3s 3py 3pz 3px
488
1 4.001 1.000 1.000 1.000 1.000
489
2 3.999 1.000 1.000 1.000 1.000
494
1 4.000 1.000 1.000 1.000 1.000
495
2 4.000 1.000 1.000 1.000 1.000
490
496
491
497
mulliken: Qtot = 8.000
492
498
512
518
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
513
519
outcell: Cell volume (Ang**3) : 40.0258
514
520
New_DM. Step: 3
515
Initializing Density Matrix...
521
Re-using DM from previous geometry...
522
Extrapolating Density Matrix...
516
523
New grid distribution: 1
517
524
1 1: 12 1: 6 1: 3
518
525
2 1: 12 1: 6 4: 6
550
557
PhiOnMesh: Number of (b)points on node 0 = 252
551
558
PhiOnMesh: nlist on node 0 = 6724
552
559
553
siesta: Eharris(eV) = -195.478391
554
555
556
siesta: Eharris(eV) = -195.478391
557
558
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
559
Geom step, scf iteration, dmax: 2 1 1.452379
560
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
561
scf: 1 -194.7003 -194.6915 -194.6915 0.05720 -1.3436
562
scf: 2 -194.6893 -194.6893 -194.6893 0.00031 -1.3491
563
scf: 3 -194.6893 -194.6893 -194.6893 0.00006 -1.3491
564
565
SCF Convergence by dMax criterion
566
max |DM_out - DM_in|: 0.00005662
567
SCF cycle converged after 3 iterations
560
568
561
569
Using DM_out to compute the final energy and forces
562
570
571
siesta: E_KS(eV) = -194.6893
572
563
573
siesta: Atomic forces (eV/Ang):
564
1 -0.754383 0.000000 -0.000000
565
2 0.764526 -0.000000 -0.000000
566
----------------------------------------
567
Tot 0.010143 -0.000000 -0.000000
568
----------------------------------------
569
Max 0.764526
570
Res 0.438481 sqrt( Sum f_i^2 / 3N )
571
----------------------------------------
572
Max 0.764526 constrained
574
1 -0.785482 -0.000000 -0.000000
575
2 0.795907 0.000000 0.000000
576
----------------------------------------
577
Tot 0.010425 0.000000 0.000000
578
----------------------------------------
579
Max 0.795907
580
Res 0.456518 sqrt( Sum f_i^2 / 3N )
581
----------------------------------------
582
Max 0.795907 constrained
573
583
574
Stress-tensor-Voigt (kbar): -356.37 -356.45 -356.45 -0.00 -20.61 -0.00
575
(Free)E + p*V (eV/cell) -185.7853
576
Target enthalpy (eV/cell) -194.6894
584
Stress-tensor-Voigt (kbar): -518.03 -518.41 -518.41 -0.00 -23.81 -0.00
585
(Free)E + p*V (eV/cell) -181.7416
586
Target enthalpy (eV/cell) -194.6893
577
587
578
588
mulliken: Atomic and Orbital Populations:
579
589
580
590
Species: Si
581
591
Atom Qatom Qorb
582
592
3s 3py 3pz 3px
583
1 4.001 1.000 1.000 1.000 1.000
584
2 3.999 1.000 1.000 1.000 1.000
593
1 4.000 1.000 1.000 1.000 1.000
594
2 4.000 1.000 1.000 1.000 1.000
585
595
586
596
mulliken: Qtot = 8.000
587
597
588
598
siesta: Calculating polarization.
589
599
590
600
siesta: Macroscopic polarization per unit cell (a.u.):
591
siesta: Along the lattice vectors 7.255905 21.767235 21.767235
592
siesta: Along cartesian directions 30.783519 20.522459 20.522459
601
siesta: Along the lattice vectors 7.255886 21.767247 21.767247
602
siesta: Along cartesian directions 30.783536 20.522454 20.522454
593
603
594
604
siesta: Macroscopic polarization per unit cell (Debye):
595
siesta: Along the lattice vectors 18.442685 55.326831 55.326831
596
siesta: Along cartesian directions 78.243954 52.162925 52.162925
605
siesta: Along the lattice vectors 18.442636 55.326862 55.326862
606
siesta: Along cartesian directions 78.243998 52.162912 52.162912
597
607
598
608
obc: Macroscopic polarization per unit cell along the lattice vectors (Bohr):
599
obc: 7.255905 21.767235 21.767235
609
obc: 7.255886 21.767247 21.767247
600
610
601
611
====================================
602
612
Begin FC step = 3
620
630
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
621
631
outcell: Cell volume (Ang**3) : 40.0258
622
632
New_DM. Step: 4
623
Initializing Density Matrix...
633
Re-using DM from previous geometry...
634
Extrapolating Density Matrix...
624
635
New grid distribution: 1
625
636
1 1: 12 1: 6 1: 3
626
637
2 1: 12 1: 6 4: 6
658
669
PhiOnMesh: Number of (b)points on node 0 = 252
659
670
PhiOnMesh: nlist on node 0 = 6713
660
671
661
siesta: Eharris(eV) = -195.478391
662
663
664
siesta: Eharris(eV) = -195.478391
665
666
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
667
Geom step, scf iteration, dmax: 3 1 1.452379
672
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
673
scf: 1 -194.7016 -194.6827 -194.6827 0.05733 -1.3404
674
scf: 2 -194.6893 -194.6893 -194.6893 0.00104 -1.3491
675
scf: 3 -194.6893 -194.6893 -194.6893 0.00031 -1.3491
676
scf: 4 -194.6893 -194.6893 -194.6893 0.00010 -1.3491
677
678
SCF Convergence by dMax criterion
679
max |DM_out - DM_in|: 0.00009639
680
SCF cycle converged after 4 iterations
668
681
669
682
Using DM_out to compute the final energy and forces
670
683
684
siesta: E_KS(eV) = -194.6893
685
671
686
siesta: Atomic forces (eV/Ang):
672
1 0.000000 0.754383 0.000000
673
2 -0.000000 -0.764526 -0.000000
674
----------------------------------------
675
Tot 0.000000 -0.010143 -0.000000
676
----------------------------------------
677
Max 0.764526
678
Res 0.438481 sqrt( Sum f_i^2 / 3N )
679
----------------------------------------
680
Max 0.764526 constrained
687
1 -0.000000 0.785481 -0.000000
688
2 0.000000 -0.795907 0.000000
689
----------------------------------------
690
Tot 0.000000 -0.010426 0.000000
691
----------------------------------------
692
Max 0.795907
693
Res 0.456517 sqrt( Sum f_i^2 / 3N )
694
----------------------------------------
695
Max 0.795907 constrained
681
696
682
Stress-tensor-Voigt (kbar): -356.45 -356.37 -356.45 -0.00 -0.00 20.61
683
(Free)E + p*V (eV/cell) -185.7853
684
Target enthalpy (eV/cell) -194.6894
697
Stress-tensor-Voigt (kbar): -518.41 -518.03 -518.41 -0.00 -0.00 23.81
698
(Free)E + p*V (eV/cell) -181.7416
699
Target enthalpy (eV/cell) -194.6893
685
700
686
701
mulliken: Atomic and Orbital Populations:
687
702
688
703
Species: Si
689
704
Atom Qatom Qorb
690
705
3s 3py 3pz 3px
691
1 4.001 1.000 1.000 1.000 1.000
692
2 3.999 1.000 1.000 1.000 1.000
706
1 4.000 1.000 1.000 1.000 1.000
707
2 4.000 1.000 1.000 1.000 1.000
693
708
694
709
mulliken: Qtot = 8.000
695
710
715
730
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
716
731
outcell: Cell volume (Ang**3) : 40.0258
717
732
New_DM. Step: 5
718
Initializing Density Matrix...
733
Re-using DM from previous geometry...
734
Extrapolating Density Matrix...
719
735
New grid distribution: 1
720
736
1 1: 12 1: 6 1: 3
721
737
2 1: 12 1: 6 4: 6
753
769
PhiOnMesh: Number of (b)points on node 0 = 252
754
770
PhiOnMesh: nlist on node 0 = 6720
755
771
756
siesta: Eharris(eV) = -195.478391
757
758
759
siesta: Eharris(eV) = -195.478391
760
761
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
762
Geom step, scf iteration, dmax: 4 1 1.452379
772
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
773
scf: 1 -194.7016 -194.6940 -194.6940 0.05720 -1.3427
774
scf: 2 -194.6893 -194.6893 -194.6893 0.00012 -1.3491
775
scf: 3 -194.6893 -194.6893 -194.6893 0.00005 -1.3491
776
777
SCF Convergence by dMax criterion
778
max |DM_out - DM_in|: 0.00005348
779
SCF cycle converged after 3 iterations
763
780
764
781
Using DM_out to compute the final energy and forces
765
782
783
siesta: E_KS(eV) = -194.6893
784
766
785
siesta: Atomic forces (eV/Ang):
767
1 -0.000000 -0.754383 -0.000000
768
2 -0.000000 0.764526 -0.000000
769
----------------------------------------
770
Tot -0.000000 0.010143 -0.000000
771
----------------------------------------
772
Max 0.764526
773
Res 0.438481 sqrt( Sum f_i^2 / 3N )
774
----------------------------------------
775
Max 0.764526 constrained
786
1 -0.000000 -0.785482 -0.000000
787
2 0.000000 0.795907 0.000000
788
----------------------------------------
789
Tot 0.000000 0.010425 0.000000
790
----------------------------------------
791
Max 0.795907
792
Res 0.456518 sqrt( Sum f_i^2 / 3N )
793
----------------------------------------
794
Max 0.795907 constrained
776
795
777
Stress-tensor-Voigt (kbar): -356.45 -356.37 -356.45 -0.00 -0.00 -20.61
778
(Free)E + p*V (eV/cell) -185.7853
779
Target enthalpy (eV/cell) -194.6894
796
Stress-tensor-Voigt (kbar): -518.41 -518.03 -518.41 -0.00 -0.00 -23.81
797
(Free)E + p*V (eV/cell) -181.7416
798
Target enthalpy (eV/cell) -194.6893
780
799
781
800
mulliken: Atomic and Orbital Populations:
782
801
783
802
Species: Si
784
803
Atom Qatom Qorb
785
804
3s 3py 3pz 3px
786
1 4.001 1.000 1.000 1.000 1.000
787
2 3.999 1.000 1.000 1.000 1.000
805
1 4.000 1.000 1.000 1.000 1.000
806
2 4.000 1.000 1.000 1.000 1.000
788
807
789
808
mulliken: Qtot = 8.000
790
809
791
810
siesta: Calculating polarization.
792
811
793
812
siesta: Macroscopic polarization per unit cell (a.u.):
794
siesta: Along the lattice vectors 21.767235 7.255906 21.767235
795
siesta: Along cartesian directions 20.522459 30.783519 20.522459
813
siesta: Along the lattice vectors 21.767245 7.255889 21.767245
814
siesta: Along cartesian directions 20.522455 30.783534 20.522455
796
815
797
816
siesta: Macroscopic polarization per unit cell (Debye):
798
siesta: Along the lattice vectors 55.326830 18.442685 55.326830
799
siesta: Along cartesian directions 52.162925 78.243954 52.162925
817
siesta: Along the lattice vectors 55.326857 18.442643 55.326857
818
siesta: Along cartesian directions 52.162914 78.243991 52.162914
800
819
801
820
obc: Macroscopic polarization per unit cell along the lattice vectors (Bohr):
802
obc: 21.767235 7.255906 21.767235
821
obc: 21.767245 7.255889 21.767245
803
822
804
823
====================================
805
824
Begin FC step = 5
823
842
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
824
843
outcell: Cell volume (Ang**3) : 40.0258
825
844
New_DM. Step: 6
826
Initializing Density Matrix...
845
Re-using DM from previous geometry...
846
Extrapolating Density Matrix...
827
847
New grid distribution: 1
828
848
1 1: 12 1: 6 1: 3
829
849
2 1: 12 1: 6 4: 6
861
881
PhiOnMesh: Number of (b)points on node 0 = 252
862
882
PhiOnMesh: nlist on node 0 = 6713
863
883
864
siesta: Eharris(eV) = -195.478391
865
866
867
siesta: Eharris(eV) = -195.478391
868
869
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
870
Geom step, scf iteration, dmax: 5 1 1.452379
884
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
885
scf: 1 -194.7016 -194.6827 -194.6827 0.05730 -1.3404
886
scf: 2 -194.6893 -194.6893 -194.6893 0.00076 -1.3491
887
scf: 3 -194.6893 -194.6893 -194.6893 0.00017 -1.3491
888
scf: 4 -194.6893 -194.6893 -194.6893 0.00012 -1.3491
889
scf: 5 -194.6893 -194.6893 -194.6893 0.00005 -1.3491
890
891
SCF Convergence by dMax criterion
892
max |DM_out - DM_in|: 0.00005087
893
SCF cycle converged after 5 iterations
871
894
872
895
Using DM_out to compute the final energy and forces
873
896
897
siesta: E_KS(eV) = -194.6893
898
874
899
siesta: Atomic forces (eV/Ang):
875
1 -0.000000 0.000000 0.754383
876
2 -0.000000 -0.000000 -0.764526
877
----------------------------------------
878
Tot -0.000000 0.000000 -0.010143
879
----------------------------------------
880
Max 0.764526
881
Res 0.438481 sqrt( Sum f_i^2 / 3N )
882
----------------------------------------
883
Max 0.764526 constrained
900
1 -0.000000 -0.000000 0.785481
901
2 0.000000 0.000000 -0.795907
902
----------------------------------------
903
Tot -0.000000 -0.000000 -0.010425
904
----------------------------------------
905
Max 0.795907
906
Res 0.456517 sqrt( Sum f_i^2 / 3N )
907
----------------------------------------
908
Max 0.795907 constrained
884
909
885
Stress-tensor-Voigt (kbar): -356.45 -356.45 -356.37 20.61 -0.00 -0.00
886
(Free)E + p*V (eV/cell) -185.7853
887
Target enthalpy (eV/cell) -194.6894
910
Stress-tensor-Voigt (kbar): -518.41 -518.41 -518.03 23.81 -0.00 -0.00
911
(Free)E + p*V (eV/cell) -181.7416
912
Target enthalpy (eV/cell) -194.6893
888
913
889
914
mulliken: Atomic and Orbital Populations:
890
915
891
916
Species: Si
892
917
Atom Qatom Qorb
893
918
3s 3py 3pz 3px
894
1 4.001 1.000 1.000 1.000 1.000
895
2 3.999 1.000 1.000 1.000 1.000
919
1 4.000 1.000 1.000 1.000 1.000
920
2 4.000 1.000 1.000 1.000 1.000
896
921
897
922
mulliken: Qtot = 8.000
898
923
918
943
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
919
944
outcell: Cell volume (Ang**3) : 40.0258
920
945
New_DM. Step: 7
921
Initializing Density Matrix...
946
Re-using DM from previous geometry...
947
Extrapolating Density Matrix...
922
948
New grid distribution: 1
923
949
1 1: 12 1: 6 1: 3
924
950
2 1: 12 1: 6 4: 6
956
982
PhiOnMesh: Number of (b)points on node 0 = 252
957
983
PhiOnMesh: nlist on node 0 = 6720
958
984
959
siesta: Eharris(eV) = -195.478391
960
961
962
siesta: Eharris(eV) = -195.478391
963
964
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
965
Geom step, scf iteration, dmax: 6 1 1.452379
985
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
986
scf: 1 -194.7016 -194.6940 -194.6940 0.05719 -1.3427
987
scf: 2 -194.6893 -194.6893 -194.6893 0.00024 -1.3491
988
scf: 3 -194.6893 -194.6893 -194.6893 0.00010 -1.3491
989
scf: 4 -194.6893 -194.6893 -194.6893 0.00005 -1.3491
990
991
SCF Convergence by dMax criterion
992
max |DM_out - DM_in|: 0.00004627
993
SCF cycle converged after 4 iterations
966
994
967
995
Using DM_out to compute the final energy and forces
968
996
997
siesta: E_KS(eV) = -194.6893
998
969
999
siesta: Atomic forces (eV/Ang):
970
1 -0.000000 0.000000 -0.754383
971
2 -0.000000 -0.000000 0.764526
972
----------------------------------------
973
Tot -0.000000 -0.000000 0.010143
974
----------------------------------------
975
Max 0.764526
976
Res 0.438481 sqrt( Sum f_i^2 / 3N )
977
----------------------------------------
978
Max 0.764526 constrained
1000
1 -0.000000 -0.000000 -0.785482
1001
2 0.000000 0.000000 0.795907
1002
----------------------------------------
1003
Tot 0.000000 0.000000 0.010425
1004
----------------------------------------
1005
Max 0.795907
1006
Res 0.456518 sqrt( Sum f_i^2 / 3N )
1007
----------------------------------------
1008
Max 0.795907 constrained
979
1009
980
Stress-tensor-Voigt (kbar): -356.45 -356.45 -356.37 -20.61 -0.00 -0.00
981
(Free)E + p*V (eV/cell) -185.7853
982
Target enthalpy (eV/cell) -194.6894
1010
Stress-tensor-Voigt (kbar): -518.41 -518.41 -518.03 -23.81 -0.00 -0.00
1011
(Free)E + p*V (eV/cell) -181.7416
1012
Target enthalpy (eV/cell) -194.6893
983
1013
984
1014
mulliken: Atomic and Orbital Populations:
985
1015
986
1016
Species: Si
987
1017
Atom Qatom Qorb
988
1018
3s 3py 3pz 3px
989
1 4.001 1.000 1.000 1.000 1.000
990
2 3.999 1.000 1.000 1.000 1.000
1019
1 4.000 1.000 1.000 1.000 1.000
1020
2 4.000 1.000 1.000 1.000 1.000
991
1021
992
1022
mulliken: Qtot = 8.000
993
1023
994
1024
siesta: Calculating polarization.
995
1025
996
1026
siesta: Macroscopic polarization per unit cell (a.u.):
997
siesta: Along the lattice vectors 21.767235 21.767235 7.255905
998
siesta: Along cartesian directions 20.522459 20.522459 30.783519
1027
siesta: Along the lattice vectors 21.767244 21.767244 7.255891
1028
siesta: Along cartesian directions 20.522455 20.522455 30.783532
999
1029
1000
1030
siesta: Macroscopic polarization per unit cell (Debye):
1001
siesta: Along the lattice vectors 55.326830 55.326831 18.442685
1002
siesta: Along cartesian directions 52.162925 52.162925 78.243954
1031
siesta: Along the lattice vectors 55.326853 55.326854 18.442647
1032
siesta: Along cartesian directions 52.162914 52.162914 78.243986
1003
1033
1004
1034
obc: Macroscopic polarization per unit cell along the lattice vectors (Bohr):
1005
obc: 21.767235 21.767235 7.255905
1035
obc: 21.767244 21.767244 7.255891
1006
1036
1007
1037
====================================
1008
1038
Begin FC step = 7
1026
1056
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
1027
1057
outcell: Cell volume (Ang**3) : 40.0258
1028
1058
New_DM. Step: 8
1029
Initializing Density Matrix...
1059
Re-using DM from previous geometry...
1060
Extrapolating Density Matrix...
1030
1061
New grid distribution: 1
1031
1062
1 1: 12 1: 6 1: 3
1032
1063
2 1: 12 1: 6 4: 6
1064
1095
PhiOnMesh: Number of (b)points on node 0 = 252
1065
1096
PhiOnMesh: nlist on node 0 = 6721
1066
1097
1067
siesta: Eharris(eV) = -195.478391
1068
1069
1070
siesta: Eharris(eV) = -195.478391
1071
1072
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1073
Geom step, scf iteration, dmax: 7 1 1.452379
1098
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1099
scf: 1 -194.7016 -194.6827 -194.6827 0.05723 -1.3404
1100
scf: 2 -194.6893 -194.6893 -194.6893 0.00189 -1.3491
1101
scf: 3 -194.6893 -194.6893 -194.6893 0.00044 -1.3491
1102
scf: 4 -194.6893 -194.6893 -194.6893 0.00010 -1.3491
1103
1104
SCF Convergence by dMax criterion
1105
max |DM_out - DM_in|: 0.00009618
1106
SCF cycle converged after 4 iterations
1074
1107
1075
1108
Using DM_out to compute the final energy and forces
1076
1109
1110
siesta: E_KS(eV) = -194.6893
1111
1077
1112
siesta: Atomic forces (eV/Ang):
1078
1 -0.764526 0.000000 -0.000000
1079
2 0.754383 -0.000000 -0.000000
1080
----------------------------------------
1081
Tot -0.010143 -0.000000 -0.000000
1082
----------------------------------------
1083
Max 0.764526
1084
Res 0.438481 sqrt( Sum f_i^2 / 3N )
1085
----------------------------------------
1086
Max 0.764526 constrained
1113
1 -0.795907 -0.000000 -0.000000
1114
2 0.785481 0.000000 0.000000
1115
----------------------------------------
1116
Tot -0.010426 0.000000 -0.000000
1117
----------------------------------------
1118
Max 0.795907
1119
Res 0.456517 sqrt( Sum f_i^2 / 3N )
1120
----------------------------------------
1121
Max 0.795907 constrained
1087
1122
1088
Stress-tensor-Voigt (kbar): -356.37 -356.45 -356.45 -0.00 -20.61 -0.00
1089
(Free)E + p*V (eV/cell) -185.7853
1090
Target enthalpy (eV/cell) -194.6894
1123
Stress-tensor-Voigt (kbar): -518.03 -518.41 -518.41 -0.00 -23.81 -0.00
1124
(Free)E + p*V (eV/cell) -181.7416
1125
Target enthalpy (eV/cell) -194.6893
1091
1126
1092
1127
mulliken: Atomic and Orbital Populations:
1093
1128
1094
1129
Species: Si
1095
1130
Atom Qatom Qorb
1096
1131
3s 3py 3pz 3px
1097
1 3.999 1.000 1.000 1.000 1.000
1098
2 4.001 1.000 1.000 1.000 1.000
1132
1 4.000 1.000 1.000 1.000 1.000
1133
2 4.000 1.000 1.000 1.000 1.000
1099
1134
1100
1135
mulliken: Qtot = 8.000
1101
1136
1121
1156
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
1122
1157
outcell: Cell volume (Ang**3) : 40.0258
1123
1158
New_DM. Step: 9
1124
Initializing Density Matrix...
1159
Re-using DM from previous geometry...
1160
Extrapolating Density Matrix...
1125
1161
New grid distribution: 1
1126
1162
1 1: 12 1: 6 1: 3
1127
1163
2 1: 12 1: 6 4: 6
1159
1195
PhiOnMesh: Number of (b)points on node 0 = 252
1160
1196
PhiOnMesh: nlist on node 0 = 6724
1161
1197
1162
siesta: Eharris(eV) = -195.478391
1163
1164
1165
siesta: Eharris(eV) = -195.478391
1166
1167
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1168
Geom step, scf iteration, dmax: 8 1 1.452379
1198
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1199
scf: 1 -194.7016 -194.6940 -194.6940 0.05721 -1.3427
1200
scf: 2 -194.6893 -194.6893 -194.6893 0.00048 -1.3491
1201
scf: 3 -194.6893 -194.6893 -194.6893 0.00010 -1.3491
1202
1203
SCF Convergence by dMax criterion
1204
max |DM_out - DM_in|: 0.00009716
1205
SCF cycle converged after 3 iterations
1169
1206
1170
1207
Using DM_out to compute the final energy and forces
1171
1208
1209
siesta: E_KS(eV) = -194.6893
1210
1172
1211
siesta: Atomic forces (eV/Ang):
1173
1 0.764526 -0.000000 -0.000000
1174
2 -0.754383 0.000000 -0.000000
1175
----------------------------------------
1176
Tot 0.010143 -0.000000 -0.000000
1177
----------------------------------------
1178
Max 0.764526
1179
Res 0.438481 sqrt( Sum f_i^2 / 3N )
1180
----------------------------------------
1181
Max 0.764526 constrained
1212
1 0.795907 -0.000000 -0.000000
1213
2 -0.785482 0.000000 0.000000
1214
----------------------------------------
1215
Tot 0.010426 -0.000000 -0.000000
1216
----------------------------------------
1217
Max 0.795907
1218
Res 0.456517 sqrt( Sum f_i^2 / 3N )
1219
----------------------------------------
1220
Max 0.795907 constrained
1182
1221
1183
Stress-tensor-Voigt (kbar): -356.37 -356.45 -356.45 -0.00 20.61 -0.00
1184
(Free)E + p*V (eV/cell) -185.7853
1185
Target enthalpy (eV/cell) -194.6894
1222
Stress-tensor-Voigt (kbar): -518.03 -518.41 -518.41 -0.00 23.81 -0.00
1223
(Free)E + p*V (eV/cell) -181.7416
1224
Target enthalpy (eV/cell) -194.6893
1186
1225
1187
1226
mulliken: Atomic and Orbital Populations:
1188
1227
1189
1228
Species: Si
1190
1229
Atom Qatom Qorb
1191
1230
3s 3py 3pz 3px
1192
1 3.999 1.000 1.000 1.000 1.000
1193
2 4.001 1.000 1.000 1.000 1.000
1231
1 4.000 1.000 1.000 1.000 1.000
1232
2 4.000 1.000 1.000 1.000 1.000
1194
1233
1195
1234
mulliken: Qtot = 8.000
1196
1235
1197
1236
siesta: Calculating polarization.
1198
1237
1199
1238
siesta: Macroscopic polarization per unit cell (a.u.):
1200
siesta: Along the lattice vectors 7.255870 21.767199 21.767199
1201
siesta: Along cartesian directions 30.783468 20.522409 20.522409
1239
siesta: Along the lattice vectors 7.255855 21.767220 21.767222
1240
siesta: Along cartesian directions 30.783499 20.522414 20.522413
1202
1241
1203
1242
siesta: Macroscopic polarization per unit cell (Debye):
1204
siesta: Along the lattice vectors 18.442594 55.326739 55.326739
1205
siesta: Along cartesian directions 78.243824 52.162795 52.162795
1243
siesta: Along the lattice vectors 18.442556 55.326793 55.326798
1244
siesta: Along cartesian directions 78.243905 52.162810 52.162807
1206
1245
1207
1246
obc: Macroscopic polarization per unit cell along the lattice vectors (Bohr):
1208
obc: 7.255870 21.767199 21.767199
1247
obc: 7.255855 21.767220 21.767222
1209
1248
1210
1249
====================================
1211
1250
Begin FC step = 9
1229
1268
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
1230
1269
outcell: Cell volume (Ang**3) : 40.0258
1231
1270
New_DM. Step: 10
1232
Initializing Density Matrix...
1271
Re-using DM from previous geometry...
1272
Extrapolating Density Matrix...
1233
1273
New grid distribution: 1
1234
1274
1 1: 12 1: 6 1: 3
1235
1275
2 1: 12 1: 6 4: 6
1267
1307
PhiOnMesh: Number of (b)points on node 0 = 252
1268
1308
PhiOnMesh: nlist on node 0 = 6717
1269
1309
1270
siesta: Eharris(eV) = -195.478391
1271
1272
1273
siesta: Eharris(eV) = -195.478391
1274
1275
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1276
Geom step, scf iteration, dmax: 9 1 1.452379
1310
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1311
scf: 1 -194.7016 -194.6827 -194.6827 0.05734 -1.3404
1312
scf: 2 -194.6893 -194.6893 -194.6893 0.00176 -1.3491
1313
scf: 3 -194.6893 -194.6893 -194.6893 0.00038 -1.3491
1314
scf: 4 -194.6893 -194.6893 -194.6893 0.00013 -1.3491
1315
scf: 5 -194.6893 -194.6893 -194.6893 0.00004 -1.3491
1316
1317
SCF Convergence by dMax criterion
1318
max |DM_out - DM_in|: 0.00004273
1319
SCF cycle converged after 5 iterations
1277
1320
1278
1321
Using DM_out to compute the final energy and forces
1279
1322
1323
siesta: E_KS(eV) = -194.6893
1324
1280
1325
siesta: Atomic forces (eV/Ang):
1281
1 0.000000 -0.764526 -0.000000
1282
2 0.000000 0.754383 -0.000000
1283
----------------------------------------
1284
Tot 0.000000 -0.010143 -0.000000
1285
----------------------------------------
1286
Max 0.764526
1287
Res 0.438481 sqrt( Sum f_i^2 / 3N )
1288
----------------------------------------
1289
Max 0.764526 constrained
1326
1 -0.000000 -0.795907 -0.000000
1327
2 0.000000 0.785481 0.000000
1328
----------------------------------------
1329
Tot -0.000000 -0.010426 -0.000000
1330
----------------------------------------
1331
Max 0.795907
1332
Res 0.456517 sqrt( Sum f_i^2 / 3N )
1333
----------------------------------------
1334
Max 0.795907 constrained
1290
1335
1291
Stress-tensor-Voigt (kbar): -356.45 -356.37 -356.45 -0.00 -0.00 -20.61
1292
(Free)E + p*V (eV/cell) -185.7853
1293
Target enthalpy (eV/cell) -194.6894
1336
Stress-tensor-Voigt (kbar): -518.41 -518.03 -518.41 -0.00 -0.00 -23.81
1337
(Free)E + p*V (eV/cell) -181.7416
1338
Target enthalpy (eV/cell) -194.6893
1294
1339
1295
1340
mulliken: Atomic and Orbital Populations:
1296
1341
1297
1342
Species: Si
1298
1343
Atom Qatom Qorb
1299
1344
3s 3py 3pz 3px
1300
1 3.999 1.000 1.000 1.000 1.000
1301
2 4.001 1.000 1.000 1.000 1.000
1345
1 4.000 1.000 1.000 1.000 1.000
1346
2 4.000 1.000 1.000 1.000 1.000
1302
1347
1303
1348
mulliken: Qtot = 8.000
1304
1349
1324
1369
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
1325
1370
outcell: Cell volume (Ang**3) : 40.0258
1326
1371
New_DM. Step: 11
1327
Initializing Density Matrix...
1372
Re-using DM from previous geometry...
1373
Extrapolating Density Matrix...
1328
1374
New grid distribution: 1
1329
1375
1 1: 12 1: 6 1: 3
1330
1376
2 1: 12 1: 6 4: 6
1362
1408
PhiOnMesh: Number of (b)points on node 0 = 252
1363
1409
PhiOnMesh: nlist on node 0 = 6716
1364
1410
1365
siesta: Eharris(eV) = -195.478391
1366
1367
1368
siesta: Eharris(eV) = -195.478391
1369
1370
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1371
Geom step, scf iteration, dmax: 10 1 1.452379
1411
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1412
scf: 1 -194.7016 -194.6940 -194.6940 0.05720 -1.3427
1413
scf: 2 -194.6893 -194.6893 -194.6893 0.00133 -1.3491
1414
scf: 3 -194.6893 -194.6893 -194.6893 0.00028 -1.3491
1415
scf: 4 -194.6893 -194.6893 -194.6893 0.00007 -1.3491
1416
1417
SCF Convergence by dMax criterion
1418
max |DM_out - DM_in|: 0.00007302
1419
SCF cycle converged after 4 iterations
1372
1420
1373
1421
Using DM_out to compute the final energy and forces
1374
1422
1423
siesta: E_KS(eV) = -194.6893
1424
1375
1425
siesta: Atomic forces (eV/Ang):
1376
1 -0.000000 0.764526 -0.000000
1377
2 0.000000 -0.754383 0.000000
1378
----------------------------------------
1379
Tot -0.000000 0.010143 -0.000000
1380
----------------------------------------
1381
Max 0.764526
1382
Res 0.438481 sqrt( Sum f_i^2 / 3N )
1383
----------------------------------------
1384
Max 0.764526 constrained
1426
1 -0.000000 0.795907 -0.000000
1427
2 0.000000 -0.785482 0.000000
1428
----------------------------------------
1429
Tot 0.000000 0.010425 0.000000
1430
----------------------------------------
1431
Max 0.795907
1432
Res 0.456517 sqrt( Sum f_i^2 / 3N )
1433
----------------------------------------
1434
Max 0.795907 constrained
1385
1435
1386
Stress-tensor-Voigt (kbar): -356.45 -356.37 -356.45 -0.00 -0.00 20.61
1387
(Free)E + p*V (eV/cell) -185.7853
1388
Target enthalpy (eV/cell) -194.6894
1436
Stress-tensor-Voigt (kbar): -518.41 -518.03 -518.41 -0.00 -0.00 23.81
1437
(Free)E + p*V (eV/cell) -181.7416
1438
Target enthalpy (eV/cell) -194.6893
1389
1439
1390
1440
mulliken: Atomic and Orbital Populations:
1391
1441
1392
1442
Species: Si
1393
1443
Atom Qatom Qorb
1394
1444
3s 3py 3pz 3px
1395
1 3.999 1.000 1.000 1.000 1.000
1396
2 4.001 1.000 1.000 1.000 1.000
1445
1 4.000 1.000 1.000 1.000 1.000
1446
2 4.000 1.000 1.000 1.000 1.000
1397
1447
1398
1448
mulliken: Qtot = 8.000
1399
1449
1400
1450
siesta: Calculating polarization.
1401
1451
1402
1452
siesta: Macroscopic polarization per unit cell (a.u.):
1403
siesta: Along the lattice vectors 21.767199 7.255870 21.767199
1404
siesta: Along cartesian directions 20.522408 30.783468 20.522408
1453
siesta: Along the lattice vectors 21.767212 7.255861 21.767212
1454
siesta: Along cartesian directions 20.522412 30.783486 20.522412
1405
1455
1406
1456
siesta: Macroscopic polarization per unit cell (Debye):
1407
siesta: Along the lattice vectors 55.326739 18.442594 55.326739
1408
siesta: Along cartesian directions 52.162795 78.243824 52.162795
1457
siesta: Along the lattice vectors 55.326773 18.442572 55.326772
1458
siesta: Along cartesian directions 52.162803 78.243872 52.162804
1409
1459
1410
1460
obc: Macroscopic polarization per unit cell along the lattice vectors (Bohr):
1411
obc: 21.767199 7.255870 21.767199
1461
obc: 21.767212 7.255861 21.767212
1412
1462
1413
1463
====================================
1414
1464
Begin FC step = 11
1432
1482
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
1433
1483
outcell: Cell volume (Ang**3) : 40.0258
1434
1484
New_DM. Step: 12
1435
Initializing Density Matrix...
1485
Re-using DM from previous geometry...
1486
Extrapolating Density Matrix...
1436
1487
New grid distribution: 1
1437
1488
1 1: 12 1: 6 1: 3
1438
1489
2 1: 12 1: 6 4: 6
1470
1521
PhiOnMesh: Number of (b)points on node 0 = 252
1471
1522
PhiOnMesh: nlist on node 0 = 6717
1472
1523
1473
siesta: Eharris(eV) = -195.478391
1474
1475
1476
siesta: Eharris(eV) = -195.478391
1477
1478
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1479
Geom step, scf iteration, dmax: 11 1 1.452379
1524
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1525
scf: 1 -194.7016 -194.6827 -194.6827 0.05724 -1.3404
1526
scf: 2 -194.6893 -194.6893 -194.6893 0.00118 -1.3491
1527
scf: 3 -194.6893 -194.6893 -194.6893 0.00025 -1.3491
1528
scf: 4 -194.6893 -194.6893 -194.6893 0.00012 -1.3491
1529
scf: 5 -194.6893 -194.6893 -194.6893 0.00004 -1.3491
1530
1531
SCF Convergence by dMax criterion
1532
max |DM_out - DM_in|: 0.00004266
1533
SCF cycle converged after 5 iterations
1480
1534
1481
1535
Using DM_out to compute the final energy and forces
1482
1536
1537
siesta: E_KS(eV) = -194.6893
1538
1483
1539
siesta: Atomic forces (eV/Ang):
1484
1 0.000000 -0.000000 -0.764526
1485
2 -0.000000 -0.000000 0.754383
1486
----------------------------------------
1487
Tot -0.000000 -0.000000 -0.010143
1488
----------------------------------------
1489
Max 0.764526
1490
Res 0.438481 sqrt( Sum f_i^2 / 3N )
1491
----------------------------------------
1492
Max 0.764526 constrained
1540
1 -0.000000 -0.000000 -0.795907
1541
2 0.000000 0.000000 0.785481
1542
----------------------------------------
1543
Tot -0.000000 -0.000000 -0.010426
1544
----------------------------------------
1545
Max 0.795907
1546
Res 0.456517 sqrt( Sum f_i^2 / 3N )
1547
----------------------------------------
1548
Max 0.795907 constrained
1493
1549
1494
Stress-tensor-Voigt (kbar): -356.45 -356.45 -356.37 -20.61 -0.00 -0.00
1495
(Free)E + p*V (eV/cell) -185.7853
1496
Target enthalpy (eV/cell) -194.6894
1550
Stress-tensor-Voigt (kbar): -518.41 -518.41 -518.03 -23.81 -0.00 -0.00
1551
(Free)E + p*V (eV/cell) -181.7416
1552
Target enthalpy (eV/cell) -194.6893
1497
1553
1498
1554
mulliken: Atomic and Orbital Populations:
1499
1555
1500
1556
Species: Si
1501
1557
Atom Qatom Qorb
1502
1558
3s 3py 3pz 3px
1503
1 3.999 1.000 1.000 1.000 1.000
1504
2 4.001 1.000 1.000 1.000 1.000
1559
1 4.000 1.000 1.000 1.000 1.000
1560
2 4.000 1.000 1.000 1.000 1.000
1505
1561
1506
1562
mulliken: Qtot = 8.000
1507
1563
1527
1583
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
1528
1584
outcell: Cell volume (Ang**3) : 40.0258
1529
1585
New_DM. Step: 13
1530
Initializing Density Matrix...
1586
Re-using DM from previous geometry...
1587
Extrapolating Density Matrix...
1531
1588
New grid distribution: 1
1532
1589
1 1: 12 1: 6 1: 3
1533
1590
2 1: 12 1: 6 4: 6
1565
1622
PhiOnMesh: Number of (b)points on node 0 = 252
1566
1623
PhiOnMesh: nlist on node 0 = 6716
1567
1624
1568
siesta: Eharris(eV) = -195.478391
1569
1570
1571
siesta: Eharris(eV) = -195.478391
1572
1573
SCF_NOT_CONV: SCF did not converge in maximum number of steps.
1574
Geom step, scf iteration, dmax: 12 1 1.452379
1625
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1626
scf: 1 -194.7016 -194.6940 -194.6940 0.05719 -1.3427
1627
scf: 2 -194.6893 -194.6893 -194.6893 0.00071 -1.3491
1628
scf: 3 -194.6893 -194.6893 -194.6893 0.00017 -1.3491
1629
scf: 4 -194.6893 -194.6893 -194.6893 0.00006 -1.3491
1630
1631
SCF Convergence by dMax criterion
1632
max |DM_out - DM_in|: 0.00005985
1633
SCF cycle converged after 4 iterations
1575
1634
1576
1635
Using DM_out to compute the final energy and forces
1577
1636
1637
siesta: E_KS(eV) = -194.6893
1638
1578
1639
siesta: Atomic forces (eV/Ang):
1579
1 -0.000000 -0.000000 0.764526
1580
2 0.000000 -0.000000 -0.754383
1581
----------------------------------------
1582
Tot 0.000000 -0.000000 0.010143
1583
----------------------------------------
1584
Max 0.764526
1585
Res 0.438481 sqrt( Sum f_i^2 / 3N )
1586
----------------------------------------
1587
Max 0.764526 constrained
1640
1 -0.000000 -0.000000 0.795907
1641
2 0.000000 0.000000 -0.785482
1642
----------------------------------------
1643
Tot 0.000000 0.000000 0.010425
1644
----------------------------------------
1645
Max 0.795907
1646
Res 0.456517 sqrt( Sum f_i^2 / 3N )
1647
----------------------------------------
1648
Max 0.795907 constrained
1588
1649
1589
Stress-tensor-Voigt (kbar): -356.45 -356.45 -356.37 20.61 -0.00 -0.00
1590
(Free)E + p*V (eV/cell) -185.7853
1591
Target enthalpy (eV/cell) -194.6894
1650
Stress-tensor-Voigt (kbar): -518.41 -518.41 -518.03 23.81 -0.00 -0.00
1651
(Free)E + p*V (eV/cell) -181.7416
1652
Target enthalpy (eV/cell) -194.6893
1592
1653
1593
1654
mulliken: Atomic and Orbital Populations:
1594
1655
1595
1656
Species: Si
1596
1657
Atom Qatom Qorb
1597
1658
3s 3py 3pz 3px
1598
1 3.999 1.000 1.000 1.000 1.000
1599
2 4.001 1.000 1.000 1.000 1.000
1659
1 4.000 1.000 1.000 1.000 1.000
1660
2 4.000 1.000 1.000 1.000 1.000
1600
1661
1601
1662
mulliken: Qtot = 8.000
1602
1663
1603
1664
siesta: Calculating polarization.
1604
1665
1605
1666
siesta: Macroscopic polarization per unit cell (a.u.):
1606
siesta: Along the lattice vectors 21.767199 21.767199 7.255870
1607
siesta: Along cartesian directions 20.522408 20.522408 30.783468
1667
siesta: Along the lattice vectors 21.767214 21.767214 7.255860
1668
siesta: Along cartesian directions 20.522413 20.522413 30.783489
1608
1669
1609
1670
siesta: Macroscopic polarization per unit cell (Debye):
1610
siesta: Along the lattice vectors 55.326739 55.326739 18.442594
1611
siesta: Along cartesian directions 52.162795 52.162795 78.243824
1671
siesta: Along the lattice vectors 55.326777 55.326778 18.442570
1672
siesta: Along cartesian directions 52.162806 52.162805 78.243879
1612
1673
1613
1674
obc: Macroscopic polarization per unit cell along the lattice vectors (Bohr):
1614
obc: 21.767199 21.767199 7.255870
1675
obc: 21.767214 21.767214 7.255860
1615
1676
1616
1677
siesta: Eigenvalues (eV):
1617
1678
ik is eps
1618
1 1 -16.30 -4.09 -3.97 -3.85 -1.18 -1.09 -0.99 -0.87
1619
siesta: Fermi energy = -2.698930 eV
1679
1 1 -15.24 -2.84 -2.71 -2.58 -0.33 -0.23 -0.12 0.52
1680
siesta: Fermi energy = -1.349112 eV
1620
1681
1621
1682
siesta: Program's energy decomposition (eV):
1622
siesta: Ebs = -56.412789
1683
siesta: Ebs = -46.736530
1623
1684
siesta: Eions = 380.802124
1624
siesta: Ena = 115.501483
1625
siesta: Ekin = 115.577902
1685
siesta: Ena = 115.501633
1686
siesta: Ekin = 115.577679
1626
1687
siesta: Enl = 29.935837
1627
siesta: DEna = -8.120548
1628
siesta: DUscf = 1.765896
1688
siesta: DEna = -8.120435
1689
siesta: DUscf = 1.765883
1629
1690
siesta: DUext = 0.000000
1630
siesta: Exc = -68.547879
1691
siesta: Exc = -68.547791
1631
1692
siesta: eta*DQ = 0.000000
1632
1693
siesta: Emadel = 0.000000
1633
1694
siesta: Emeta = 0.000000
1634
1695
siesta: Emolmec = 0.000000
1635
1696
siesta: Ekinion = 0.000000
1636
siesta: Eharris = -195.478391
1637
siesta: Etot = -194.689432
1638
siesta: FreeEng = -194.689432
1697
siesta: Eharris = -194.689318
1698
siesta: Etot = -194.689318
1699
siesta: FreeEng = -194.689318
1639
1700
1640
1701
siesta: Final energy (eV):
1641
siesta: Band Struct. = -56.412789
1642
siesta: Kinetic = 115.577902
1643
siesta: Hartree = 23.678155
1702
siesta: Band Struct. = -46.736530
1703
siesta: Kinetic = 115.577679
1704
siesta: Hartree = 23.678106
1644
1705
siesta: Ext. field = 0.000000
1645
siesta: Exch.-corr. = -68.547879
1646
siesta: Ion-electron = -120.258615
1647
siesta: Ion-ion = -145.138996
1706
siesta: Exch.-corr. = -68.547791
1707
siesta: Ion-electron = -120.258465
1708
siesta: Ion-ion = -145.138846
1648
1709
siesta: Ekinion = 0.000000
1649
siesta: Total = -194.689432
1710
siesta: Total = -194.689318
1650
1711
1651
1712
siesta: Atomic forces (eV/Ang):
1652
siesta: 1 -0.000000 -0.000000 0.764526
1653
siesta: 2 0.000000 -0.000000 -0.754383
1713
siesta: 1 -0.000000 -0.000000 0.795907
1714
siesta: 2 0.000000 0.000000 -0.785482
1654
1715
siesta: ----------------------------------------
1655
siesta: Tot 0.000000 -0.000000 0.010143
1716
siesta: Tot 0.000000 0.000000 0.010425
1656
1717
1657
1718
siesta: Stress tensor (static) (eV/Ang**3):
1658
siesta: -0.222476 0.012861 -0.000000
1659
siesta: 0.012861 -0.222476 -0.000000
1660
siesta: -0.000000 -0.000000 -0.222428
1719
siesta: -0.323563 0.014858 -0.000000
1720
siesta: 0.014858 -0.323563 -0.000000
1721
siesta: -0.000000 -0.000000 -0.323325
1661
1722
1662
1723
siesta: Cell volume = 40.025752 Ang**3
1663
1724
1664
1725
siesta: Pressure (static):
1665
1726
siesta: Solid Molecule Units
1666
siesta: 0.00242288 0.00251784 Ry/Bohr**3
1667
siesta: 0.22246017 0.23117985 eV/Ang**3
1668
siesta: 356.42434197 370.39495796 kBar
1669
(Free)E+ p_basis*V_orbitals = -194.112732
1670
(Free)Eharris+ p_basis*V_orbitals = -194.901691
1671
>> End of run: 2-JUL-2017 11:47:42
1727
siesta: 0.00352315 0.00362203 Ry/Bohr**3
1728
siesta: 0.32348385 0.33256220 eV/Ang**3
1729
siesta: 518.28386408 532.82914536 kBar
1730
(Free)E+ p_basis*V_orbitals = -194.112618
1731
(Free)Eharris+ p_basis*V_orbitals = -194.112618
1732
>> End of run: 10-JUN-2018 20:57:06
1672
1733
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1