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
|
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:44: 9
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);
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), running on 4 processors
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 1345 446 109 74114 14262 1779
Max 1347 448 110 74115 14264 1784
Sum 5385 1789 437 296459 57051 7123
bravais-lattice index = 1
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 3375.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 15.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for H read from file:
/home/pietro/espresso-svn/pseudo/H.pz-kjpaw.UPF
MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF
MD5 check sum: 414e6e825ae75add557e798061b49a04
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
H 1.00 1.00000 H( 1.00)
C 4.00 12.00000 C( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 )
2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 )
3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 )
4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 )
5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 296459 G-vectors FFT dimensions: ( 90, 90, 90)
Smooth grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48)
Estimated max dynamical RAM per process > 44.57Mb
Estimated total allocated dynamical RAM > 178.30Mb
Initial potential from superposition of free atoms
starting charge 7.99992, renormalised to 8.00000
negative rho (up, down): 4.417E-05 0.000E+00
Starting wfc are 20 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.6 secs
per-process dynamical memory: 36.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 2.663E-06 0.000E+00
total cpu time spent up to now is 2.2 secs
total energy = -22.27273907 Ry
Harris-Foulkes estimate = -22.67830923 Ry
estimated scf accuracy < 0.68625271 Ry
iteration # 2 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.58E-03, avg # of iterations = 2.0
negative rho (up, down): 4.356E-05 0.000E+00
total cpu time spent up to now is 2.7 secs
total energy = -22.41153112 Ry
Harris-Foulkes estimate = -22.43147636 Ry
estimated scf accuracy < 0.04771497 Ry
iteration # 3 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.96E-04, avg # of iterations = 2.0
negative rho (up, down): 1.916E-03 0.000E+00
total cpu time spent up to now is 3.3 secs
total energy = -22.41104291 Ry
Harris-Foulkes estimate = -22.41711806 Ry
estimated scf accuracy < 0.01279410 Ry
iteration # 4 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.60E-04, avg # of iterations = 2.0
negative rho (up, down): 3.892E-04 0.000E+00
total cpu time spent up to now is 3.8 secs
total energy = -22.41204583 Ry
Harris-Foulkes estimate = -22.41432684 Ry
estimated scf accuracy < 0.00508328 Ry
iteration # 5 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.35E-05, avg # of iterations = 1.0
negative rho (up, down): 2.118E-04 0.000E+00
total cpu time spent up to now is 4.4 secs
total energy = -22.41226266 Ry
Harris-Foulkes estimate = -22.41238084 Ry
estimated scf accuracy < 0.00048439 Ry
iteration # 6 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.05E-06, avg # of iterations = 2.0
negative rho (up, down): 9.850E-05 0.000E+00
total cpu time spent up to now is 5.0 secs
total energy = -22.41231789 Ry
Harris-Foulkes estimate = -22.41234688 Ry
estimated scf accuracy < 0.00008044 Ry
iteration # 7 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.01E-06, avg # of iterations = 2.0
negative rho (up, down): 5.182E-05 0.000E+00
total cpu time spent up to now is 5.5 secs
total energy = -22.41233295 Ry
Harris-Foulkes estimate = -22.41233394 Ry
estimated scf accuracy < 0.00000847 Ry
iteration # 8 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.06E-07, avg # of iterations = 1.0
negative rho (up, down): 3.752E-05 0.000E+00
total cpu time spent up to now is 6.1 secs
total energy = -22.41233150 Ry
Harris-Foulkes estimate = -22.41233328 Ry
estimated scf accuracy < 0.00000560 Ry
iteration # 9 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.00E-08, avg # of iterations = 1.0
negative rho (up, down): 3.544E-05 0.000E+00
total cpu time spent up to now is 6.6 secs
total energy = -22.41233093 Ry
Harris-Foulkes estimate = -22.41233178 Ry
estimated scf accuracy < 0.00000517 Ry
iteration # 10 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.46E-08, avg # of iterations = 1.0
negative rho (up, down): 3.504E-05 0.000E+00
total cpu time spent up to now is 7.2 secs
total energy = -22.41232975 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 0.00000389 Ry
iteration # 11 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.86E-08, avg # of iterations = 1.0
negative rho (up, down): 3.511E-05 0.000E+00
total cpu time spent up to now is 7.7 secs
total energy = -22.41233088 Ry
Harris-Foulkes estimate = -22.41232999 Ry
estimated scf accuracy < 0.00000102 Ry
iteration # 12 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.27E-08, avg # of iterations = 2.0
negative rho (up, down): 3.508E-05 0.000E+00
total cpu time spent up to now is 8.3 secs
total energy = -22.41233088 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 13 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.36E-09, avg # of iterations = 3.0
negative rho (up, down): 3.527E-05 0.000E+00
total cpu time spent up to now is 8.9 secs
total energy = -22.41233148 Ry
Harris-Foulkes estimate = -22.41233098 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 14 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.92E-10, avg # of iterations = 4.0
negative rho (up, down): 3.535E-05 0.000E+00
total cpu time spent up to now is 9.6 secs
total energy = -22.41233166 Ry
Harris-Foulkes estimate = -22.41233182 Ry
estimated scf accuracy < 0.00000178 Ry
iteration # 15 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.92E-10, avg # of iterations = 3.0
negative rho (up, down): 3.535E-05 0.000E+00
total cpu time spent up to now is 10.2 secs
total energy = -22.41233106 Ry
Harris-Foulkes estimate = -22.41233167 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 16 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.92E-10, avg # of iterations = 3.0
negative rho (up, down): 3.535E-05 0.000E+00
total cpu time spent up to now is 10.8 secs
total energy = -22.41233107 Ry
Harris-Foulkes estimate = -22.41233111 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 17 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.92E-10, avg # of iterations = 2.0
negative rho (up, down): 3.536E-05 0.000E+00
total cpu time spent up to now is 11.4 secs
total energy = -22.41233095 Ry
Harris-Foulkes estimate = -22.41233107 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 18 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.92E-10, avg # of iterations = 3.0
negative rho (up, down): 3.534E-05 0.000E+00
total cpu time spent up to now is 12.0 secs
total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 19 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.86E-10, avg # of iterations = 1.0
negative rho (up, down): 3.532E-05 0.000E+00
total cpu time spent up to now is 12.5 secs
total energy = -22.41233101 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 20 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.51E-10, avg # of iterations = 3.0
negative rho (up, down): 3.534E-05 0.000E+00
total cpu time spent up to now is 13.1 secs
total energy = -22.41232978 Ry
Harris-Foulkes estimate = -22.41233104 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 21 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.51E-10, avg # of iterations = 4.0
negative rho (up, down): 3.527E-05 0.000E+00
total cpu time spent up to now is 13.7 secs
total energy = -22.41233094 Ry
Harris-Foulkes estimate = -22.41232993 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 22 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.51E-10, avg # of iterations = 3.0
negative rho (up, down): 3.528E-05 0.000E+00
total cpu time spent up to now is 14.2 secs
total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 4.1E-10 Ry
iteration # 23 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.10E-12, avg # of iterations = 2.0
negative rho (up, down): 3.528E-05 0.000E+00
total cpu time spent up to now is 14.8 secs
total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 5.4E-10 Ry
iteration # 24 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.10E-12, avg # of iterations = 1.0
negative rho (up, down): 3.528E-05 0.000E+00
total cpu time spent up to now is 15.3 secs
total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 5.2E-10 Ry
iteration # 25 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.10E-12, avg # of iterations = 1.0
negative rho (up, down): 3.528E-05 0.000E+00
total cpu time spent up to now is 15.9 secs
total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 6.5E-10 Ry
iteration # 26 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.10E-12, avg # of iterations = 1.0
negative rho (up, down): 3.528E-05 0.000E+00
total cpu time spent up to now is 16.4 secs
total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 5.1E-10 Ry
iteration # 27 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.10E-12, avg # of iterations = 1.0
negative rho (up, down): 3.527E-05 0.000E+00
total cpu time spent up to now is 17.0 secs
total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 6.5E-10 Ry
iteration # 28 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.10E-12, avg # of iterations = 2.0
negative rho (up, down): 3.527E-05 0.000E+00
total cpu time spent up to now is 17.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev):
-16.5442 -9.0385 -9.0385 -9.0385
highest occupied level (ev): -9.0385
! total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 1.7E-11 Ry
total all-electron energy = -80.191829 Ry
The total energy is the sum of the following terms:
one-electron contribution = -34.74292621 Ry
hartree contribution = 18.30926987 Ry
xc contribution = -6.77521837 Ry
ewald contribution = 6.82606319 Ry
one-center paw contrib. = -6.02951947 Ry
convergence has been achieved in 28 iterations
negative rho (up, down): 3.527E-05 0.000E+00
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00003946 0.00003946 0.00003946
atom 2 type 1 force = -0.00003946 -0.00003946 0.00003946
atom 3 type 1 force = 0.00003946 -0.00003946 -0.00003946
atom 4 type 1 force = -0.00003946 0.00003946 -0.00003946
atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000137 Total SCF correction = 0.000000
Writing output data file ch4.save
init_run : 0.99s CPU 1.25s WALL ( 1 calls)
electrons : 11.35s CPU 15.93s WALL ( 1 calls)
forces : 0.44s CPU 0.58s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
potinit : 0.21s CPU 0.24s WALL ( 1 calls)
Called by electrons:
c_bands : 0.78s CPU 1.09s WALL ( 28 calls)
sum_band : 5.17s CPU 7.04s WALL ( 28 calls)
v_of_rho : 1.19s CPU 1.52s WALL ( 29 calls)
newd : 2.80s CPU 4.02s WALL ( 29 calls)
PAW_pot : 0.12s CPU 0.38s WALL ( 29 calls)
mix_rho : 0.88s CPU 1.19s WALL ( 28 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.05s WALL ( 57 calls)
cegterg : 0.75s CPU 1.01s WALL ( 28 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 28 calls)
addusdens : 3.65s CPU 4.92s WALL ( 28 calls)
Called by *egterg:
h_psi : 0.67s CPU 0.89s WALL ( 85 calls)
s_psi : 0.04s CPU 0.03s WALL ( 85 calls)
g_psi : 0.00s CPU 0.00s WALL ( 56 calls)
cdiaghg : 0.00s CPU 0.02s WALL ( 84 calls)
Called by h_psi:
h_psi:pot : 0.67s CPU 0.89s WALL ( 85 calls)
h_psi:calbec : 0.05s CPU 0.07s WALL ( 85 calls)
vloc_psi : 0.60s CPU 0.78s WALL ( 85 calls)
add_vuspsi : 0.02s CPU 0.03s WALL ( 85 calls)
General routines
calbec : 0.07s CPU 0.11s WALL ( 117 calls)
fft : 3.04s CPU 4.42s WALL ( 261 calls)
ffts : 0.10s CPU 0.17s WALL ( 57 calls)
fftw : 0.50s CPU 0.70s WALL ( 788 calls)
interpolate : 0.82s CPU 1.15s WALL ( 57 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 1.56s CPU 2.91s WALL ( 1106 calls)
PWSCF : 13.19s CPU 18.24s WALL
This run was terminated on: 13:44:27 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
