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
|
Program PWSCF v.6.3 starts on 14Dec2018 at 13:59: 4
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 64 processor cores
Number of MPI processes: 4
Threads/MPI process: 16
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 107 107 34 1454 1454 266
Max 109 109 35 1455 1455 267
Sum 433 433 139 5817 5817 1067
bravais-lattice index = 2
lattice parameter (alat) = 7.8500 a.u.
unit-cell volume = 120.9342 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 19.00
number of Kohn-Sham states= 14
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 7.850000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ag read from file:
/marconi/home/userexternal/pumari00/QE_LAST/develop/GWW/examples/example04/Ag_ONCV_PBE-1.0.upf
MD5 check sum: 1729d99cb13f85829ebd93c2bd5b61b4
Pseudo is Norm-conserving, Zval = 19.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
atomic species valence mass pseudopotential
Ag 19.00 196.96657 Ag( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ag tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 72 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574
k( 2) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0092593
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593
k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0092593
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593
k( 6) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0092593
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0046296
k( 8) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444
k( 9) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0277778
k( 10) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0277778
k( 11) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0277778
k( 12) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0277778
k( 13) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0277778
k( 14) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0277778
k( 15) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0277778
k( 16) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0277778
k( 17) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0277778
k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0138889
k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444
k( 20) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0277778
k( 21) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0277778
k( 22) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0277778
k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0277778
k( 24) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0277778
k( 25) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0277778
k( 26) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0277778
k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0138889
k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0069444
k( 29) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0277778
k( 30) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0277778
k( 31) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0277778
k( 32) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0277778
k( 33) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0277778
k( 34) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0138889
k( 35) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0069444
k( 36) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0277778
k( 37) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0277778
k( 38) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0277778
k( 39) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0138889
k( 40) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0069444
k( 41) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0277778
k( 42) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0138889
k( 43) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0034722
k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0277778
k( 45) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0555556
k( 46) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0555556
k( 47) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0555556
k( 48) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0277778
k( 49) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0277778
k( 50) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0555556
k( 51) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0555556
k( 52) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0555556
k( 53) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0555556
k( 54) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0555556
k( 55) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0277778
k( 56) = ( -0.1666667 0.6666667 -0.0000000), wk = 0.0277778
k( 57) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0555556
k( 58) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0555556
k( 59) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0555556
k( 60) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0277778
k( 61) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0277778
k( 62) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0555556
k( 63) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0277778
k( 64) = ( -0.1666667 -1.0000000 -0.0000000), wk = 0.0138889
k( 65) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0277778
k( 66) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0555556
k( 67) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0277778
k( 68) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0277778
k( 69) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0555556
k( 70) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0277778
k( 71) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0138889
k( 72) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0069444
Dense grid: 5817 G-vectors FFT dimensions: ( 25, 25, 25)
Estimated max dynamical RAM per process > 5.63 MB
Estimated total dynamical RAM > 22.54 MB
Initial potential from superposition of free atoms
starting charge 18.96095, renormalised to 19.00000
Starting wfcs are random
total cpu time spent up to now is 2.6 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.96E-05, avg # of iterations = 2.3
total cpu time spent up to now is 17.2 secs
total energy = -287.64222002 Ry
Harris-Foulkes estimate = -287.64885129 Ry
estimated scf accuracy < 0.01736951 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.14E-05, avg # of iterations = 1.2
total cpu time spent up to now is 20.8 secs
total energy = -287.64265000 Ry
Harris-Foulkes estimate = -287.64370683 Ry
estimated scf accuracy < 0.00245823 Ry
iteration # 3 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.29E-05, avg # of iterations = 1.7
total cpu time spent up to now is 24.6 secs
total energy = -287.64270840 Ry
Harris-Foulkes estimate = -287.64292831 Ry
estimated scf accuracy < 0.00038068 Ry
iteration # 4 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.00E-06, avg # of iterations = 2.1
total cpu time spent up to now is 29.0 secs
total energy = -287.64275712 Ry
Harris-Foulkes estimate = -287.64278363 Ry
estimated scf accuracy < 0.00004588 Ry
iteration # 5 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.41E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.5 secs
total energy = -287.64276605 Ry
Harris-Foulkes estimate = -287.64276516 Ry
estimated scf accuracy < 0.00000066 Ry
iteration # 6 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 37.8 secs
total energy = -287.64276599 Ry
Harris-Foulkes estimate = -287.64276617 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 7 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.13E-09, avg # of iterations = 1.4
total cpu time spent up to now is 41.5 secs
total energy = -287.64276603 Ry
Harris-Foulkes estimate = -287.64276604 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 8 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.15E-10, avg # of iterations = 2.0
total cpu time spent up to now is 46.0 secs
total energy = -287.64276604 Ry
Harris-Foulkes estimate = -287.64276604 Ry
estimated scf accuracy < 4.9E-10 Ry
iteration # 9 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.58E-12, avg # of iterations = 1.1
total cpu time spent up to now is 49.6 secs
total energy = -287.64276604 Ry
Harris-Foulkes estimate = -287.64276604 Ry
estimated scf accuracy < 8.6E-11 Ry
iteration # 10 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.53E-13, avg # of iterations = 2.0
total cpu time spent up to now is 54.2 secs
total energy = -287.64276604 Ry
Harris-Foulkes estimate = -287.64276604 Ry
estimated scf accuracy < 1.0E-10 Ry
iteration # 11 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.53E-13, avg # of iterations = 2.0
total cpu time spent up to now is 58.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev):
-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
13.1451 13.1451 32.9807 36.1928 36.1928 36.1928
k =-0.0833 0.0833-0.0833 ( 728 PWs) bands (ev):
-75.1343 -38.5201 -38.5125 -38.5125 9.6374 12.1562 12.2521 12.2521
13.1264 13.1264 32.8740 34.5926 36.2097 36.2097
k =-0.1667 0.1667-0.1667 ( 712 PWs) bands (ev):
-75.1319 -38.5446 -38.5163 -38.5163 10.1945 12.1127 12.3602 12.3602
13.1225 13.1225 30.7880 33.7554 36.1730 36.1730
k =-0.2500 0.2500-0.2500 ( 721 PWs) bands (ev):
-75.1285 -38.5779 -38.5214 -38.5214 10.7499 12.3837 12.3837 12.4606
13.2619 13.2619 27.6222 33.4443 35.8660 35.8660
k =-0.3333 0.3333-0.3333 ( 745 PWs) bands (ev):
-75.1252 -38.6110 -38.5265 -38.5265 10.8523 12.3027 12.3027 13.5319
13.5319 13.6745 24.4964 32.8471 35.2155 35.2155
k =-0.4167 0.4167-0.4167 ( 730 PWs) bands (ev):
-75.1228 -38.6352 -38.5302 -38.5302 10.7786 12.2154 12.2154 13.7761
13.7761 15.3914 21.7060 32.3455 34.5678 34.5678
k = 0.5000-0.5000 0.5000 ( 718 PWs) bands (ev):
-75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725
13.8725 16.5743 20.1702 32.1603 34.3074 34.3074
k = 0.0000 0.1667 0.0000 ( 729 PWs) bands (ev):
-75.1340 -38.5198 -38.5146 -38.5146 9.7068 12.0962 12.2954 12.2954
13.0459 13.1897 33.0077 35.2143 35.3376 35.3376
k =-0.0833 0.2500-0.0833 ( 715 PWs) bands (ev):
-75.1321 -38.5380 -38.5190 -38.5172 10.1549 11.9933 12.4138 12.4145
12.9784 13.2358 31.9223 33.5896 34.6007 36.1919
k =-0.1667 0.3333-0.1667 ( 719 PWs) bands (ev):
-75.1290 -38.5678 -38.5244 -38.5216 10.7645 12.0365 12.4363 12.4842
13.1724 13.3624 28.8293 33.3217 33.9762 36.8247
k =-0.2500 0.4167-0.2500 ( 724 PWs) bands (ev):
-75.1257 -38.6003 -38.5295 -38.5274 10.9823 12.2898 12.4367 12.6131
13.5970 13.8918 25.6462 32.8276 33.4861 35.4692
k =-0.3333 0.5000-0.3333 ( 729 PWs) bands (ev):
-75.1230 -38.6268 -38.5330 -38.5329 10.9147 12.1728 12.3439 13.1869
13.8112 15.3010 22.6902 32.2710 33.2565 34.1739
k = 0.5833-0.4167 0.5833 ( 725 PWs) bands (ev):
-75.1216 -38.6404 -38.5370 -38.5336 10.8548 12.1151 12.2793 13.4977
13.8790 16.8955 20.4461 31.8510 33.3753 33.4659
k = 0.5000-0.3333 0.5000 ( 729 PWs) bands (ev):
-75.1219 -38.6374 -38.5381 -38.5316 10.8732 12.1384 12.2780 13.5274
13.7519 16.4479 21.0426 31.6328 33.2389 34.2400
k = 0.4167-0.2500 0.4167 ( 732 PWs) bands (ev):
-75.1238 -38.6188 -38.5362 -38.5272 10.9578 12.2247 12.3445 13.2103
13.4707 14.8515 23.6454 31.6682 33.7310 35.5903
k = 0.3333-0.1667 0.3333 ( 726 PWs) bands (ev):
-75.1268 -38.5896 -38.5315 -38.5218 10.9826 12.2659 12.4440 12.5611
13.1468 13.8387 26.7021 31.9355 34.6817 37.3967
k = 0.2500-0.0833 0.2500 ( 720 PWs) bands (ev):
-75.1302 -38.5576 -38.5251 -38.5166 10.5795 12.0108 12.4471 12.4567
12.9684 13.3810 29.8987 32.3316 35.4715 37.6730
k = 0.1667-0.0000 0.1667 ( 719 PWs) bands (ev):
-75.1329 -38.5322 -38.5182 -38.5133 9.9673 12.0684 12.3285 12.3618
13.0247 13.1980 32.5176 33.1155 35.3634 37.1680
k = 0.0000 0.3333 0.0000 ( 709 PWs) bands (ev):
-75.1308 -38.5434 -38.5240 -38.5240 10.4547 11.8258 12.5757 12.5757
12.8546 13.3130 33.0793 33.3259 33.3259 33.8118
k =-0.0833 0.4167-0.0833 ( 717 PWs) bands (ev):
-75.1282 -38.5649 -38.5301 -38.5292 10.9589 11.6945 12.5529 12.7208
13.1565 13.4277 30.2730 32.3557 33.0963 34.4531
k =-0.1667 0.5000-0.1667 ( 718 PWs) bands (ev):
-75.1252 -38.5924 -38.5358 -38.5356 11.2147 11.8636 12.3833 12.7281
13.6430 14.0861 27.0589 31.7233 32.3229 33.8287
k =-0.2500 0.5833-0.2500 ( 718 PWs) bands (ev):
-75.1225 -38.6166 -38.5437 -38.5390 11.1533 12.0424 12.4983 12.6455
13.8452 15.5635 23.9918 31.1286 31.5092 33.2618
k = 0.6667-0.3333 0.6667 ( 720 PWs) bands (ev):
-75.1208 -38.6310 -38.5510 -38.5393 11.1103 11.9739 12.5588 12.8298
13.8973 17.4142 21.3147 30.0268 31.8141 32.9685
k = 0.5833-0.2500 0.5833 ( 720 PWs) bands (ev):
-75.1205 -38.6322 -38.5553 -38.5366 11.1449 11.9692 12.5175 12.9663
13.7492 17.9895 20.6875 29.2462 32.6960 33.0072
k = 0.5000-0.1667 0.5000 ( 726 PWs) bands (ev):
-75.1219 -38.6203 -38.5551 -38.5316 11.2555 12.0454 12.5437 12.7940
13.4403 16.3009 23.1212 28.8765 33.4587 34.1247
k = 0.4167-0.0833 0.4167 ( 729 PWs) bands (ev):
-75.1244 -38.5995 -38.5494 -38.5255 11.3943 12.0490 12.4321 12.6366
13.0648 14.8792 26.0912 28.9144 34.3705 35.9772
k = 0.3333 0.0000 0.3333 ( 732 PWs) bands (ev):
-75.1274 -38.5765 -38.5384 -38.5200 11.1803 11.8579 12.4369 12.6821
12.8180 13.9366 29.0981 29.4393 35.7051 36.6947
k = 0.0000 0.5000 0.0000 ( 713 PWs) bands (ev):
-75.1263 -38.5753 -38.5369 -38.5369 11.1404 11.4749 13.0004 13.0004
13.1717 13.4851 31.0810 31.0810 32.1273 33.1731
k =-0.0833 0.5833-0.0833 ( 720 PWs) bands (ev):
-75.1238 -38.5945 -38.5443 -38.5430 11.2255 11.3743 12.9203 13.1204
13.6555 14.2303 28.5764 30.2236 30.6067 33.3855
k =-0.1667 0.6667-0.1667 ( 718 PWs) bands (ev):
-75.1214 -38.6123 -38.5543 -38.5467 11.1683 11.5176 12.7748 13.0660
13.8663 15.8198 25.5458 29.0200 29.8726 33.2282
k = 0.7500-0.2500 0.7500 ( 713 PWs) bands (ev):
-75.1197 -38.6223 -38.5660 -38.5471 11.1756 11.7023 12.6588 12.9682
13.9244 17.7951 22.7261 27.6735 30.1084 33.0835
k = 0.6667-0.1667 0.6667 ( 715 PWs) bands (ev):
-75.1191 -38.6220 -38.5761 -38.5441 11.2897 11.8505 12.5567 12.8847
13.7755 19.6545 20.7079 26.6449 30.9496 33.0700
k = 0.5833-0.0833 0.5833 ( 718 PWs) bands (ev):
-75.1200 -38.6144 -38.5790 -38.5384 11.4922 11.9603 12.3886 12.8385
13.4743 17.9648 22.9330 26.0184 32.3226 33.2850
k = 0.5000 0.0000 0.5000 ( 716 PWs) bands (ev):
-75.1219 -38.6067 -38.5687 -38.5316 11.7022 11.9051 12.2904 12.8039
13.1573 16.2517 25.7996 25.8720 33.7630 34.0746
k = 0.0000 0.6667 0.0000 ( 717 PWs) bands (ev):
-75.1219 -38.6068 -38.5498 -38.5498 11.0687 11.1427 13.4874 13.4874
13.6617 14.7610 28.6751 29.1311 29.1311 33.2638
k =-0.0833 0.7500-0.0833 ( 724 PWs) bands (ev):
-75.1200 -38.6193 -38.5576 -38.5542 10.9917 11.0838 13.4690 13.5099
13.8670 16.1755 26.7840 27.3011 28.5754 33.3137
k = 0.8333-0.1667 0.8333 ( 715 PWs) bands (ev):
-75.1186 -38.6242 -38.5702 -38.5549 10.9970 11.2310 13.2093 13.4127
13.9584 18.0845 24.4031 25.6159 28.6556 33.2357
k = 0.7500-0.0833 0.7500 ( 720 PWs) bands (ev):
-75.1180 -38.6182 -38.5862 -38.5519 11.1150 11.5193 12.8440 13.2874
13.8389 20.2967 22.0109 24.4558 29.3841 33.1690
k = 0.6667-0.0000 0.6667 ( 716 PWs) bands (ev):
-75.1186 -38.6022 -38.6018 -38.5458 11.3243 11.8754 12.4296 13.1118
13.6190 19.8550 22.4653 24.0467 30.6643 33.1760
k = 0.0000 0.8333 0.0000 ( 725 PWs) bands (ev):
-75.1186 -38.6296 -38.5592 -38.5592 10.8139 10.9103 13.7940 13.8971
13.8971 16.9864 25.1473 27.7944 27.7944 33.3292
k = 0.9167-0.0833 0.9167 ( 724 PWs) bands (ev):
-75.1178 -38.6335 -38.5655 -38.5606 10.7995 10.9179 13.7450 13.8085
14.0103 18.3538 23.8213 26.3800 27.6672 33.3445
k = 0.8333 0.0000 0.8333 ( 724 PWs) bands (ev):
-75.1175 -38.6279 -38.5767 -38.5579 10.9147 11.1350 13.3866 13.5933
13.9451 19.7621 23.2353 24.2974 28.2295 33.2702
k = 0.0000-1.0000 0.0000 ( 740 PWs) bands (ev):
-75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614
14.0614 18.4977 23.1957 27.3138 27.3138 33.3527
k =-0.1667 0.3333 0.0000 ( 715 PWs) bands (ev):
-75.1299 -38.5554 -38.5279 -38.5198 10.6640 11.8567 12.4722 12.5768
12.9509 13.4064 31.1688 31.2921 35.1173 35.6244
k =-0.2500 0.4167-0.0833 ( 720 PWs) bands (ev):
-75.1268 -38.5816 -38.5369 -38.5242 11.1768 11.9007 12.3517 12.6712
13.1502 13.9143 28.0285 30.7178 34.2469 35.8562
k =-0.3333 0.5000-0.1667 ( 721 PWs) bands (ev):
-75.1238 -38.6086 -38.5437 -38.5298 11.1919 12.1692 12.3935 12.6438
13.5075 14.9554 24.8958 30.4343 32.9207 35.2492
k = 0.5833-0.4167 0.7500 ( 723 PWs) bands (ev):
-75.1216 -38.6286 -38.5476 -38.5347 11.0932 12.0381 12.4766 12.9376
13.7546 16.5616 22.0512 30.4807 31.8106 34.4529
k = 0.5000-0.3333 0.6667 ( 722 PWs) bands (ev):
-75.1208 -38.6359 -38.5488 -38.5367 11.0524 11.9888 12.4516 13.1033
13.8325 17.8998 20.3100 30.7901 31.1269 34.1425
k =-0.1667 0.5000 0.0000 ( 725 PWs) bands (ev):
-75.1257 -38.5829 -38.5412 -38.5328 11.3154 11.5454 12.4872 12.9952
13.3090 13.9441 29.4235 29.6633 32.5067 34.7330
k =-0.2500 0.5833-0.0833 ( 725 PWs) bands (ev):
-75.1230 -38.6031 -38.5514 -38.5379 11.3519 11.7112 12.3564 13.0318
13.5677 15.1298 26.3955 29.1366 30.9271 34.9156
k = 0.6667-0.3333 0.8333 ( 727 PWs) bands (ev):
-75.1208 -38.6191 -38.5597 -38.5424 11.2900 11.8589 12.3851 12.9251
13.7937 16.8239 23.4386 29.1204 29.5501 34.6262
k = 0.5833-0.2500 0.7500 ( 721 PWs) bands (ev):
-75.1197 -38.6261 -38.5660 -38.5434 11.3116 11.8262 12.5681 12.8036
13.8299 18.7939 20.9324 28.4256 29.6038 34.5411
k = 0.5000-0.1667 0.6667 ( 716 PWs) bands (ev):
-75.1200 -38.6229 -38.5684 -38.5405 11.4053 11.8379 12.5325 12.7894
13.6860 18.1851 21.7435 27.7005 30.4737 34.8940
k = 0.4167-0.0833 0.5833 ( 721 PWs) bands (ev):
-75.1216 -38.6115 -38.5644 -38.5349 11.5414 11.9536 12.2012 12.8975
13.3967 16.3658 24.4973 27.4099 31.6372 35.7956
k = 0.3333 0.0000 0.5000 ( 721 PWs) bands (ev):
-75.1241 -38.5966 -38.5528 -38.5288 11.6807 11.7248 12.1735 13.0134
13.0263 14.9338 27.4152 27.6764 32.9877 37.1459
k =-0.1667 0.6667-0.0000 ( 721 PWs) bands (ev):
-75.1216 -38.6085 -38.5545 -38.5474 11.2275 11.2445 12.9133 13.4826
13.6306 15.4142 27.8522 28.0533 28.8766 34.4780
k = 0.7500-0.2500 0.9167 ( 722 PWs) bands (ev):
-75.1197 -38.6180 -38.5658 -38.5514 11.1824 11.3792 12.7609 13.4002
13.8260 17.1280 25.0864 27.2630 27.9205 34.6020
k = 0.6667-0.1667 0.8333 ( 718 PWs) bands (ev):
-75.1186 -38.6190 -38.5788 -38.5519 11.2410 11.5982 12.5782 13.2051
13.8823 19.2217 22.4387 26.0371 28.2836 34.5844
k = 0.5833-0.0833 0.7500 ( 720 PWs) bands (ev):
-75.1186 -38.6120 -38.5897 -38.5481 11.4099 11.8198 12.3340 13.0661
13.7411 20.0398 21.7052 25.1204 29.1488 34.7960
k = 0.5000 0.0000 0.6667 ( 724 PWs) bands (ev):
-75.1197 -38.6094 -38.5845 -38.5417 11.6479 11.9763 12.0242 13.0306
13.4972 18.0581 24.1881 24.8237 30.3257 35.3115
k = 0.8333-0.1667 1.0000 ( 724 PWs) bands (ev):
-75.1186 -38.6264 -38.5642 -38.5586 10.9578 11.0320 13.3660 13.7540
13.8954 17.5923 25.2299 26.8759 26.9249 34.3562
k = 0.7500-0.0833 0.9167 ( 728 PWs) bands (ev):
-75.1177 -38.6249 -38.5756 -38.5593 11.0233 11.1979 13.1158 13.5350
13.9869 19.4242 23.8590 24.6659 27.1672 34.5359
k = 0.6667 0.0000 0.8333 ( 720 PWs) bands (ev):
-75.1177 -38.6145 -38.5904 -38.5552 11.1848 11.5219 12.7017 13.3084
13.8912 21.1990 22.0716 23.6911 27.9760 34.6156
k =-0.1667-1.0000-0.0000 ( 720 PWs) bands (ev):
-75.1175 -38.6328 -38.5677 -38.5628 10.8465 10.9559 13.6247 13.7080
14.0617 19.1694 23.2375 26.4414 26.5090 34.3218
k = 0.6667-0.3333 1.0000 ( 728 PWs) bands (ev):
-75.1208 -38.6108 -38.5672 -38.5431 11.5382 11.6257 12.2134 13.3379
13.4759 16.6081 26.1107 26.1330 29.4025 36.8585
k = 0.5833-0.2500 0.9167 ( 723 PWs) bands (ev):
-75.1191 -38.6147 -38.5789 -38.5485 11.5560 11.7043 12.1763 13.1535
13.7398 18.4589 23.2853 26.2901 28.1145 36.5983
k = 0.5000-0.1667 0.8333 ( 722 PWs) bands (ev):
-75.1186 -38.6157 -38.5832 -38.5509 11.6015 11.6499 12.2518 13.0398
13.8388 20.3989 21.0087 26.6803 27.3449 36.3914
k = 0.6667-0.1667 1.0000 ( 723 PWs) bands (ev):
-75.1183 -38.6176 -38.5777 -38.5571 11.3067 11.3924 12.5752 13.4194
13.8909 18.8726 25.0268 25.0328 26.1852 36.5796
k = 0.5833-0.0833 0.9167 ( 720 PWs) bands (ev):
-75.1177 -38.6105 -38.5905 -38.5591 11.3772 11.6505 12.3141 13.2158
13.9786 20.9514 22.5904 24.6096 25.9842 37.0256
k = 0.5000 0.0000 0.8333 ( 723 PWs) bands (ev):
-75.1180 -38.6049 -38.5961 -38.5554 11.5028 11.9272 11.9703 13.1506
13.8866 20.3854 23.0427 24.1975 26.8771 37.2921
k =-0.3333-1.0000 0.0000 ( 718 PWs) bands (ev):
-75.1174 -38.6191 -38.5815 -38.5631 11.1837 11.3383 12.7726 13.3776
14.0622 20.7107 23.3762 24.6260 25.3048 36.4807
k =-0.5000-1.0000 0.0000 ( 724 PWs) bands (ev):
-75.1174 -38.6003 -38.6003 -38.5633 11.4028 11.9597 11.9597 13.1603
14.0624 22.6158 22.6158 23.5130 24.7512 39.2094
the Fermi energy is 16.7587 ev
! total energy = -287.64276604 Ry
Harris-Foulkes estimate = -287.64276604 Ry
estimated scf accuracy < 6.3E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -116.90705722 Ry
hartree contribution = 67.23960114 Ry
xc contribution = -27.13020715 Ry
ewald contribution = -210.84524958 Ry
smearing contrib. (-TS) = 0.00014678 Ry
convergence has been achieved in 11 iterations
Writing output data file ag.save/
init_run : 26.79s CPU 2.11s WALL ( 1 calls)
electrons : 844.80s CPU 56.33s WALL ( 1 calls)
Called by init_run:
wfcinit : 24.41s CPU 1.75s WALL ( 1 calls)
potinit : 0.93s CPU 0.15s WALL ( 1 calls)
hinit0 : 1.40s CPU 0.18s WALL ( 1 calls)
Called by electrons:
c_bands : 737.92s CPU 49.33s WALL ( 12 calls)
sum_band : 103.44s CPU 6.75s WALL ( 12 calls)
v_of_rho : 1.89s CPU 0.21s WALL ( 12 calls)
mix_rho : 0.66s CPU 0.05s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 16.66s CPU 1.22s WALL ( 1800 calls)
cegterg : 690.70s CPU 45.96s WALL ( 864 calls)
Called by sum_band:
Called by *egterg:
h_psi : 537.42s CPU 35.06s WALL ( 2789 calls)
g_psi : 2.41s CPU 0.16s WALL ( 1853 calls)
cdiaghg : 104.85s CPU 7.49s WALL ( 2645 calls)
Called by h_psi:
h_psi:pot : 533.11s CPU 34.75s WALL ( 2789 calls)
h_psi:calbec : 16.26s CPU 1.19s WALL ( 2789 calls)
vloc_psi : 501.00s CPU 32.45s WALL ( 2789 calls)
add_vuspsi : 8.61s CPU 0.60s WALL ( 2789 calls)
General routines
calbec : 12.51s CPU 0.92s WALL ( 2789 calls)
fft : 2.31s CPU 0.17s WALL ( 120 calls)
ffts : 0.10s CPU 0.01s WALL ( 12 calls)
fftw : 514.00s CPU 33.19s WALL ( 77848 calls)
Parallel routines
fft_scatt_xy : 69.94s CPU 4.50s WALL ( 77980 calls)
fft_scatt_yz : 157.40s CPU 10.22s WALL ( 77980 calls)
PWSCF : 14m43.05s CPU 59.81s WALL
This run was terminated on: 14: 0: 4 14Dec2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
