1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
|
.Version 9.3.1 of ABINIT
.(sequential version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h19 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_rel2dev/tests/TestBot_MPI1/seq_tsv6_122/tsv6_122.in
- output file -> tsv6_122.out
- root for input files -> tsv6_122i
- root for output files -> tsv6_122o
Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 32 mpssoang = 4 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 22 mffmem = 1 mkmem = 1
mpw = 1548 nfft = 28800 nkpt = 1
================================================================================
P This job should need less than 10.842 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.522 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.2127444081E+00 7.2127444081E+00 8.0288669253E+00 Bohr
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
berryopt 16
diemac 6.00000000E+00
dilatmx 1.10000000E+00
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 312
ionmov 2
ixc 3
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.44254888E+01
maxestep 3.00000000E-03 Hartree
P mkmem 1
natom 5
nband 22
ngfft 30 30 32
nkpt 1
nstep 12
nsym 8
ntime 2
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
optcell 2
optforces 1
red_dfield 0.00000000E+00 0.00000000E+00 9.93577416E-01
red_efield 0.00000000E+00 0.00000000E+00 3.83150558E-03
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 99
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
toldff 5.00000000E-06
typat 1 2 3 3 3
xangst 0.0000000000E+00 0.0000000000E+00 3.7900169088E-01
1.9084099761E+00 1.9084099761E+00 2.3251224478E+00
1.9084099761E+00 1.9084099761E+00 -1.8609015994E-01
1.9084099761E+00 0.0000000000E+00 1.9275030514E+00
0.0000000000E+00 1.9084099761E+00 1.9275030514E+00
xcart 0.0000000000E+00 0.0000000000E+00 7.1620939967E-01
3.6063722041E+00 3.6063722041E+00 4.3938446518E+00
3.6063722041E+00 3.6063722041E+00 -3.5165943830E-01
3.6063722041E+00 0.0000000000E+00 3.6424528874E+00
0.0000000000E+00 3.6063722041E+00 3.6424528874E+00
xred 0.0000000000E+00 0.0000000000E+00 8.9204293250E-02
5.0000000000E-01 5.0000000000E-01 5.4725588214E-01
5.0000000000E-01 5.0000000000E-01 -4.3799385589E-02
5.0000000000E-01 0.0000000000E+00 4.5366960510E-01
0.0000000000E+00 5.0000000000E-01 4.5366960510E-01
znucl 82.00000 22.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 5, nkpt: 1, mband: 22, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1548, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 4.40000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2127444 0.0000000 0.0000000 G(1)= 0.1386435 0.0000000 0.0000000
R(2)= 0.0000000 7.2127444 0.0000000 G(2)= 0.0000000 0.1386435 0.0000000
R(3)= 0.0000000 0.0000000 8.0288669 G(3)= 0.0000000 0.0000000 0.1245506
Unit cell volume ucvol= 4.1769122E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 32
ecut(hartree)= 18.150 => boxcut(ratio)= 2.07822
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_rel2dev/tests/Psps_for_tests/82pb.960808c_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_rel2dev/tests/Psps_for_tests/82pb.960808c_mod
- (Xe+4f14)+6s1.8 5d10 6p0.2 5f0.05;rcs=rcd=2.0(exnc11),rcp=2.0(26),rcf=1.3(11) no chem-hard; ecut 19/25
- 82.00000 14.00000 960808 znucl, zion, pspdat
4 3 3 3 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
3 0.000 0.000 0 1.2991516 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.97912547
--- l ekb(1:nproj) -->
0 4.600411 3.774203
1 3.392405 3.894354
2 -5.902586 0.629658
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_rel2dev/tests/Psps_for_tests/22ti.psp_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_rel2dev/tests/Psps_for_tests/22ti.psp_mod
- Titane.ion 3s2.3p6.4s0.3d2 rcd=1.65, rcs=rc0=1.25, ecut 32/54
- 22.00000 12.00000 940000 znucl, zion, pspdat
4 3 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 0.000 0.000 2 1.2533577 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 2 1.2533577 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.6491622 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 4.67708954
--- l ekb(1:nproj) -->
0 9.517316 -2.344682
1 5.011406 -0.741179
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_rel2dev/tests/Psps_for_tests/8o.psp_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_rel2dev/tests/Psps_for_tests/8o.psp_mod
- 1.65bohr 35 hartree exncc psp for oxygen with core 19 june 1992
- 8.00000 6.00000 920619 znucl, zion, pspdat
4 3 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 0.000 0.000 2 1.6491622 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 0 1.6491622 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.00000000000000 0.95000909444395 0.44408665956870 rchrg,fchrg,qchrg
pspatm : epsatm= 1.15255884
--- l ekb(1:nproj) -->
0 7.721978 -1.904542
pspatm: atomic psp has been read and splines computed
1.54501123E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1548.000 1548.000
initberry: for direction 1, nkstr = 2, nstr = 4
initberry: for direction 2, nkstr = 2, nstr = 4
initberry: for direction 3, nkstr = 2, nstr = 4
initberry: COMMENT -
The estimation of critical electric field should be checked after calculation.
It is printed out just after total energy.
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces)
================================================================================
--- Iteration: (1/2) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -161.98198462570 -1.620E+02 6.908E-02 5.629E+03 7.394E-01 7.394E-01
ETOT 2 -163.45675234897 -1.475E+00 1.797E-02 1.892E+03 9.511E-01 3.126E-01
ETOT 3 -164.36708906193 -9.103E-01 3.737E-02 2.249E+02 3.219E-01 1.387E-01
ETOT 4 -164.46832018959 -1.012E-01 8.370E-04 4.558E+01 1.599E-01 4.378E-02
ETOT 5 -164.47947649049 -1.116E-02 3.299E-04 3.782E+00 4.462E-02 6.581E-02
ETOT 6 -164.48159837789 -2.122E-03 8.504E-05 1.429E+00 1.504E-02 7.733E-02
ETOT 7 -164.48199422012 -3.958E-04 6.913E-05 1.370E-01 8.099E-03 6.923E-02
ETOT 8 -164.48226894441 -2.747E-04 5.307E-05 9.826E-02 1.963E-03 6.965E-02
ETOT 9 -164.48239483492 -1.259E-04 4.909E-05 1.777E-02 1.861E-03 7.075E-02
ETOT 10 -164.48241757825 -2.274E-05 4.738E-05 4.725E-03 1.047E-03 7.180E-02
ETOT 11 -164.48242003760 -2.459E-06 4.639E-05 1.253E-04 5.833E-04 7.152E-02
ETOT 12 -164.48244029245 -2.025E-05 4.554E-05 2.865E-05 2.059E-04 7.172E-02
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
0.06932 0.00000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 0.000000000E+00
Ionic phase 3.552713679E-15
Total phase 3.552713679E-15
Remapping in [-1,1] 3.552713679E-15
Polarization 6.134870584E-17 (a.u. of charge)/bohr^2
Polarization 3.510051572E-15 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.00000 0.06932 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 0.000000000E+00
Ionic phase 3.552713679E-15
Total phase 3.552713679E-15
Remapping in [-1,1] 3.552713679E-15
Polarization 6.134870584E-17 (a.u. of charge)/bohr^2
Polarization 3.510051572E-15 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.00000 0.00000 0.06228 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase -1.895700901E-02
Ionic phase 9.971696388E-01
Total phase 9.782126298E-01
Remapping in [-1,1] 9.782126298E-01
Polarization 1.880321796E-02 (a.u. of charge)/bohr^2
Polarization 1.075821631E+00 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.000000000E+00 0.000000000E+00 -0.364391914E-03
Ionic: 0.613487058E-16 0.613487058E-16 0.191676099E-01
Total: 0.613487058E-16 0.613487058E-16 0.188032180E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.000000000E+00 0.000000000E+00 -0.208485964E-01
Ionic: 0.351005157E-14 0.351005157E-14 0.109667023E+01
Total: 0.351005157E-14 0.351005157E-14 0.107582163E+01
Stress tensor under a constant electric displacement field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -4.67837185E-08 Maxstr(3 2)= -1.28769135E-20
Maxstr(2 2)= -4.67837185E-08 Maxstr(3 1)= -1.28769135E-20
Maxstr(3 3)= 4.67837185E-08 Maxstr(2 1)= 1.77214326E-33
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.80718345E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.80718345E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.15335610E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum force difference= 2.059E-04 exceeds toldff= 5.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.2127444, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.2127444, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0288669, ]
lattice_lengths: [ 7.21274, 7.21274, 8.02887, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.1769122E+02
convergence: {deltae: -2.025E-05, res2: 2.865E-05, residm: 4.554E-05, diffor: 2.059E-04, }
etotal : -1.64482440E+02
entropy : 0.00000000E+00
fermie : 3.07433768E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.80718345E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.80718345E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.15335610E-03, ]
pressure_GPa: 6.6371E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 8.9204E-02, Pb]
- [ 5.0000E-01, 5.0000E-01, 5.4726E-01, Ti]
- [ 5.0000E-01, 5.0000E-01, -4.3799E-02, O]
- [ 5.0000E-01, 0.0000E+00, 4.5367E-01, O]
- [ 0.0000E+00, 5.0000E-01, 4.5367E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 2.22000785E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.19145201E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 7.17221088E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.60038336E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.60038336E-02, ]
force_length_stats: {min: 1.60038336E-02, max: 7.17221088E-02, mean: 3.75688749E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 10.04642408
2 2.00000 9.30832842
3 2.00000 6.12649703
4 2.00000 6.14040539
5 2.00000 6.14040539
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 7.16209399669687E-01
3.60637220405000E+00 3.60637220405000E+00 4.39384465178972E+00
3.60637220405000E+00 3.60637220405000E+00 -3.51659438303983E-01
3.60637220405000E+00 0.00000000000000E+00 3.64245288740130E+00
0.00000000000000E+00 3.60637220405000E+00 3.64245288740130E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 8.92042932500000E-02
5.00000000000000E-01 5.00000000000000E-01 5.47255882140000E-01
5.00000000000000E-01 5.00000000000000E-01 -4.37993855890000E-02
5.00000000000000E-01 0.00000000000000E+00 4.53669605100000E-01
0.00000000000000E+00 5.00000000000000E-01 4.53669605100000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.17221E-02 2.57974E-02 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 2.22000785297525E-02
-0.00000000000000E+00 -0.00000000000000E+00 -6.19145201161313E-02
-0.00000000000000E+00 -0.00000000000000E+00 7.17221088374368E-02
-0.00000000000000E+00 -0.00000000000000E+00 -1.60038336255290E-02
-0.00000000000000E+00 -0.00000000000000E+00 -1.60038336255290E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -1.78241476246592E-01
0.00000000000000E+00 0.00000000000000E+00 4.97103442756228E-01
-0.00000000000000E+00 -0.00000000000000E+00 -5.75847267457663E-01
0.00000000000000E+00 0.00000000000000E+00 1.28492650474013E-01
0.00000000000000E+00 0.00000000000000E+00 1.28492650474013E-01
Scale of Primitive Cell (acell) [bohr]
7.21274440810000E+00 7.21274440810000E+00 8.02886692530000E+00
Real space primitive translations (rprimd) [bohr]
7.21274440810000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.21274440810000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 8.02886692530000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 4.17691218911762E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01
Lengths [Bohr]
7.21274440810000E+00 7.21274440810000E+00 8.02886692530000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.80718344644271E-03 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.80718344644271E-03 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.15335609869537E-03
Total energy (etotal) [Ha]= -1.64482440292453E+02
--- Iteration: (2/2) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -162.27995047769 -1.623E+02 5.707E-03 4.719E+03 8.150E-01 8.769E-01
ETOT 2 -162.93969752952 -6.597E-01 3.802E-03 2.061E+03 1.459E+00 6.671E-01
ETOT 3 -164.24759375663 -1.308E+00 1.677E-02 2.820E+02 7.755E-01 2.045E-01
ETOT 4 -164.47987317044 -2.323E-01 1.708E-03 2.467E+01 2.081E-01 4.251E-02
ETOT 5 -164.48867267646 -8.800E-03 2.451E-04 2.931E+00 1.515E-02 3.077E-02
ETOT 6 -164.49019776196 -1.525E-03 1.078E-04 1.961E+00 3.612E-02 4.917E-02
ETOT 7 -164.49106242690 -8.647E-04 7.320E-05 1.683E-01 1.080E-02 4.247E-02
ETOT 8 -164.49106571110 -3.284E-06 5.897E-05 1.849E-02 3.594E-03 4.493E-02
ETOT 9 -164.49108956419 -2.385E-05 5.847E-05 3.642E-03 1.488E-03 4.385E-02
ETOT 10 -164.49113312895 -4.356E-05 5.725E-05 3.330E-04 8.351E-04 4.429E-02
ETOT 11 -164.49115007389 -1.694E-05 5.653E-05 2.483E-05 1.101E-04 4.426E-02
ETOT 12 -164.49116444856 -1.437E-05 5.598E-05 3.516E-05 3.789E-05 4.428E-02
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
0.06394 0.00000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 0.000000000E+00
Ionic phase 3.552713679E-15
Total phase 3.552713679E-15
Remapping in [-1,1] 3.552713679E-15
Polarization 5.469114703E-17 (a.u. of charge)/bohr^2
Polarization 3.129140932E-15 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.00000 0.06394 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 0.000000000E+00
Ionic phase 3.552713679E-15
Total phase 3.552713679E-15
Remapping in [-1,1] 3.552713679E-15
Polarization 5.469114703E-17 (a.u. of charge)/bohr^2
Polarization 3.129140932E-15 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.00000 0.00000 0.06019 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase -8.766036266E-04
Ionic phase 9.730209645E-01
Total phase 9.721443609E-01
Remapping in [-1,1] 9.721443609E-01
Polarization 1.589638783E-02 (a.u. of charge)/bohr^2
Polarization 9.095080378E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.000000000E+00 0.000000000E+00 -0.143341172E-04
Ionic: 0.546911470E-16 0.546911470E-16 0.159107219E-01
Total: 0.546911470E-16 0.546911470E-16 0.158963878E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.000000000E+00 0.000000000E+00 -0.820123097E-03
Ionic: 0.312914093E-14 0.312914093E-14 0.910328161E+00
Total: 0.312914093E-14 0.312914093E-14 0.909508038E+00
Stress tensor under a constant electric displacement field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -6.26390691E-08 Maxstr(3 2)= -1.32830768E-20
Maxstr(2 2)= -6.26390691E-08 Maxstr(3 1)= -1.32830768E-20
Maxstr(3 3)= 6.26390691E-08 Maxstr(2 1)= 1.40838723E-33
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13869512E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.13869512E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.95930484E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum force difference= 3.789E-05 exceeds toldff= 5.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.8201693, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.8201693, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.3066712, ]
lattice_lengths: [ 7.82017, 7.82017, 8.30667, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0799488E+02
convergence: {deltae: -1.437E-05, res2: 3.516E-05, residm: 5.598E-05, diffor: 3.789E-05, }
etotal : -1.64491164E+02
entropy : 0.00000000E+00
fermie : 2.17674483E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13869512E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.13869512E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.95930484E-04, ]
pressure_GPa: -6.1163E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 9.1969E-02, Pb]
- [ 5.0000E-01, 5.0000E-01, 5.3954E-01, Ti]
- [ 5.0000E-01, 5.0000E-01, -3.4866E-02, O]
- [ 5.0000E-01, 0.0000E+00, 4.5168E-01, O]
- [ 0.0000E+00, 5.0000E-01, 4.5168E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 2.45374176E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.42836344E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.54891271E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.12854487E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.12854487E-03, ]
force_length_stats: {min: 2.12854487E-03, max: 4.42836344E-02, mean: 1.77134537E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 9.96460232
2 2.00000 9.02765964
3 2.00000 5.90311977
4 2.00000 5.93420627
5 2.00000 5.93420627
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 7.63958950449913E-01
3.91008465463761E+00 3.91008465463761E+00 4.48181787276823E+00
3.91008465463761E+00 3.91008465463761E+00 -2.89623352252329E-01
3.91008465463761E+00 0.00000000000000E+00 3.75192666775918E+00
0.00000000000000E+00 3.91008465463761E+00 3.75192666775918E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 9.19693258176463E-02
5.00000000000000E-01 5.00000000000000E-01 5.39544392998110E-01
5.00000000000000E-01 5.00000000000000E-01 -3.48663556229121E-02
5.00000000000000E-01 0.00000000000000E+00 4.51676318404078E-01
0.00000000000000E+00 5.00000000000000E-01 4.51676318404078E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.42836E-02 1.36921E-02 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 2.45374175646440E-02
-0.00000000000000E+00 -0.00000000000000E+00 -4.42836343688390E-02
-0.00000000000000E+00 -0.00000000000000E+00 1.54891270596955E-02
-0.00000000000000E+00 -0.00000000000000E+00 2.12854487224974E-03
-0.00000000000000E+00 -0.00000000000000E+00 2.12854487224974E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -2.03824259912537E-01
0.00000000000000E+00 0.00000000000000E+00 3.67849590434149E-01
-0.00000000000000E+00 -0.00000000000000E+00 -1.28663085726784E-01
-0.00000000000000E+00 -0.00000000000000E+00 -1.76811223974141E-02
-0.00000000000000E+00 -0.00000000000000E+00 -1.76811223974141E-02
Scale of Primitive Cell (acell) [bohr]
7.82016930927522E+00 7.82016930927522E+00 8.30667120431725E+00
Real space primitive translations (rprimd) [bohr]
7.82016930927522E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.82016930927522E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 8.30667120431725E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 5.07994876433970E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01
Lengths [Bohr]
7.82016930927522E+00 7.82016930927522E+00 8.30667120431725E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.13869512110275E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.13869512110275E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.95930483820406E-04
Total energy (etotal) [Ha]= -1.64491164448557E+02
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.72416E-03
Relative =-5.30386E-05
fconv : WARNING -
ntime= 2 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 4.4284E-02 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.258E-06; max= 55.978E-06
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.091969325818
0.500000000000 0.500000000000 0.539544392998
0.500000000000 0.500000000000 -0.034866355623
0.500000000000 0.000000000000 0.451676318404
0.000000000000 0.500000000000 0.451676318404
rms dE/dt= 1.1381E-01; max dE/dt= 3.7495E-01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.196725555569
2 0.000000000000 0.000000000000 0.374948294777
3 0.000000000000 0.000000000000 -0.121564381384
4 0.000000000000 0.000000000000 -0.010582418054
5 0.000000000000 0.000000000000 -0.010582418054
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.40426966487643
2 2.06912768289172 2.06912768289172 2.37167587132026
3 2.06912768289172 2.06912768289172 -0.15326207708737
4 2.06912768289172 0.00000000000000 1.98543408087918
5 0.00000000000000 2.06912768289172 1.98543408087918
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.02453741756464
2 -0.00000000000000 -0.00000000000000 -0.04428363436884
3 -0.00000000000000 -0.00000000000000 0.01548912705970
4 -0.00000000000000 -0.00000000000000 0.00212854487225
5 -0.00000000000000 -0.00000000000000 0.00212854487225
frms,max,avg= 1.3692089E-02 4.4283634E-02 0.000E+00 0.000E+00 -8.546E-04 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 1.26176463658313
2 -0.00000000000000 -0.00000000000000 -2.27715584489581
3 -0.00000000000000 -0.00000000000000 0.79648287045606
4 -0.00000000000000 -0.00000000000000 0.10945416892831
5 -0.00000000000000 -0.00000000000000 0.10945416892831
frms,max,avg= 7.0407548E-01 2.2771558E+00 0.000E+00 0.000E+00 -4.394E-02 e/A
length scales= 7.820169309275 7.820169309275 8.306671204317 bohr
= 4.138255365783 4.138255365783 4.395701080576 angstroms
prteigrs : about to open file tsv6_122o_EIG
Fermi (or HOMO) energy (hartree) = 0.21767 Average Vxc (hartree)= -0.40661
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-1.92973 -1.12506 -1.12499 -1.12465 -0.46495 -0.45290 -0.44435 -0.32978
-0.32973 -0.32804 -0.32767 -0.32464 -0.02691 0.09010 0.10089 0.10964
0.14163 0.14379 0.19186 0.20344 0.21368 0.21767
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 2, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.43524507645705E+01
hartree : 3.64567461179401E+01
xc : -2.52891003477713E+01
Ewald energy : -1.23711273686701E+02
psp_core : 3.04139135889547E+00
local_psp : -1.56711241949085E+02
non_local_psp : 1.73694634275827E+01
electric : 3.99866011324672E-04
kohn_sham : -1.64491564314569E+02
total_energy : -1.64491164448557E+02
total_energy_eV : -4.47603221738808E+03
band_energy : -1.38413807045391E+01
...
Constant reduced d calculation - final values:
(a. u.)
e: -2.437834482E-15 -2.437834482E-15 2.164561635E-02
p: 3.552713679E-15 3.552713679E-15 9.721443609E-01
d: 0.000000000E+00 0.000000000E+00 9.935774159E-01
e + p: 1.114879197E-15 1.114879197E-15 9.937899773E-01
ebar: -3.687967278E-15 -3.687967278E-15 3.694660433E-02
pbar: 5.374561684E-15 5.374561684E-15 1.659339816E+00
dbar: 0.000000000E+00 0.000000000E+00 1.695923602E+00
eba+pba: 1.686594406E-15 1.686594406E-15 1.696286420E+00
E: -4.715968584E-16 -4.715968584E-16 4.447823131E-03
P: 5.469114703E-17 5.469114703E-17 1.589638783E-02
D: 0.000000000E+00 0.000000000E+00 2.041640461E-01
E+4*pi*P: 2.156723645E-16 2.156723645E-16 2.042077240E-01
(S.I.), that is V/m for E, and C/m^2 for P and D
- E: -2.425048345E-04 -2.425048345E-04 2.287162421E+09
P: 3.129140932E-15 3.129140932E-15 9.095080378E-01
D: 0.000000000E+00 0.000000000E+00 9.295601377E-01
eps0*E+P: 9.819575806E-16 9.819575806E-16 9.297590035E-01
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 2.01 eV.
--------------------------------------------------------------------------------
rms coord change= 3.2131E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.002765032568
2 0.000000000000 0.000000000000 -0.007711489142
3 0.000000000000 0.000000000000 0.008933029966
4 0.000000000000 0.000000000000 -0.001993286696
5 0.000000000000 0.000000000000 -0.001993286696
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13869512E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.13869512E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.95930484E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.1163E+00 GPa]
- sigma(1 1)= 3.35015615E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.35015615E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.16486750E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.8201693093E+00 7.8201693093E+00 8.3066712043E+00 Bohr
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
berryopt 16
diemac 6.00000000E+00
dilatmx 1.10000000E+00
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -1.6449116445E+02
fcart -0.0000000000E+00 -0.0000000000E+00 2.4537417565E-02
-0.0000000000E+00 -0.0000000000E+00 -4.4283634369E-02
-0.0000000000E+00 -0.0000000000E+00 1.5489127060E-02
-0.0000000000E+00 -0.0000000000E+00 2.1285448722E-03
-0.0000000000E+00 -0.0000000000E+00 2.1285448722E-03
- fftalg 312
ionmov 2
ixc 3
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.44254888E+01
maxestep 3.00000000E-03 Hartree
P mkmem 1
natom 5
nband 22
ngfft 30 30 32
nkpt 1
nstep 12
nsym 8
ntime 2
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
optcell 2
optforces 1
red_dfield 0.00000000E+00 0.00000000E+00 9.93577416E-01
red_efield 0.00000000E+00 0.00000000E+00 3.83150558E-03
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 99
strten 1.1386951211E-04 1.1386951211E-04 3.9593048382E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
toldff 5.00000000E-06
typat 1 2 3 3 3
xangst 0.0000000000E+00 0.0000000000E+00 4.0426966488E-01
2.0691276829E+00 2.0691276829E+00 2.3716758713E+00
2.0691276829E+00 2.0691276829E+00 -1.5326207709E-01
2.0691276829E+00 0.0000000000E+00 1.9854340809E+00
0.0000000000E+00 2.0691276829E+00 1.9854340809E+00
xcart 0.0000000000E+00 0.0000000000E+00 7.6395895045E-01
3.9100846546E+00 3.9100846546E+00 4.4818178728E+00
3.9100846546E+00 3.9100846546E+00 -2.8962335225E-01
3.9100846546E+00 0.0000000000E+00 3.7519266678E+00
0.0000000000E+00 3.9100846546E+00 3.7519266678E+00
xred 0.0000000000E+00 0.0000000000E+00 9.1969325818E-02
5.0000000000E-01 5.0000000000E-01 5.3954439300E-01
5.0000000000E-01 5.0000000000E-01 -3.4866355623E-02
5.0000000000E-01 0.0000000000E+00 4.5167631840E-01
0.0000000000E+00 5.0000000000E-01 4.5167631840E-01
znucl 82.00000 22.00000 8.00000
================================================================================
- Total cpu time (s,m,h): 19.6 0.33 0.005
- Total wall clock time (s,m,h): 19.7 0.33 0.005
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 19.6, wall_time = 19.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 2.150 11.0 2.150 10.9 3077 -1.00 1.00 1.00
- nonlop(apply) 0.906 4.6 0.926 4.7 3077 -1.00 0.98 0.98
- projbd 0.530 2.7 0.519 2.6 4922 -1.00 1.02 1.02
- pspini 0.510 2.6 0.511 2.6 1 -1.00 1.00 1.00
- ewald 0.216 1.1 0.216 1.1 2 -1.00 1.00 1.00
- nonlop(forces) 0.202 1.0 0.196 1.0 528 -1.00 1.03 1.03
- fourwf%(den) 0.180 0.9 0.185 0.9 528 -1.00 0.97 0.97
- stress 0.124 0.6 0.125 0.6 2 -1.00 0.99 0.99
- forces 0.117 0.6 0.118 0.6 24 -1.00 0.99 0.99
- initberry 0.116 0.6 0.116 0.6 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.114 0.6 0.114 0.6 2 -1.00 1.00 1.00
- timing timab 0.108 0.6 0.109 0.6 10 -1.00 0.99 0.99
- others (115) 0.382 2.0 0.386 2.0 -1 -1.00 0.99 0.99
-<END_TIMER>
-
- subtotal 5.654 28.8 5.671 28.8 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 19.6, wall_time = 19.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 2.150 11.0 2.150 10.9 3077 -1.00 1.00 1.00
- nonlop(apply) 0.906 4.6 0.926 4.7 3077 -1.00 0.98 0.98
- projbd 0.530 2.7 0.519 2.6 4922 -1.00 1.02 1.02
- pspini 0.510 2.6 0.511 2.6 1 -1.00 1.00 1.00
- ewald 0.216 1.1 0.216 1.1 2 -1.00 1.00 1.00
- nonlop(forces) 0.202 1.0 0.196 1.0 528 -1.00 1.03 1.03
- fourwf%(den) 0.180 0.9 0.185 0.9 528 -1.00 0.97 0.97
- stress 0.124 0.6 0.125 0.6 2 -1.00 0.99 0.99
- forces 0.117 0.6 0.118 0.6 24 -1.00 0.99 0.99
- initberry 0.116 0.6 0.116 0.6 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.114 0.6 0.114 0.6 2 -1.00 1.00 1.00
- timing timab 0.108 0.6 0.109 0.6 10 -1.00 0.99 0.99
- others (115) 0.382 2.0 0.386 2.0 -1 -1.00 0.99 0.99
-<END_TIMER>
- subtotal 5.654 28.8 5.671 28.8 1.00 1.00
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 19.6 wall= 19.7
================================================================================
Calculation completed.
.Delivered 9 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 19.6 wall= 19.7
|
