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
|
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:19
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
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
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 118 37 15 1683 309 76
Max 119 38 16 1684 312 77
Sum 475 151 61 6735 1243 307
bravais-lattice index = 2
lattice parameter (alat) = 6.7300 a.u.
unit-cell volume = 76.2053 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.730000 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 Cu read from file:
/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250
k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375
k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500
k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500
k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500
k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500
k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500
k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750
k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375
k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500
k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500
k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750
k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375
k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500
k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750
k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188
k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500
k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000
k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500
k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500
k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500
k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750
k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375
Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.31Mb
Estimated total allocated dynamical RAM > 5.22Mb
Initial potential from superposition of free atoms
starting charge 10.99968, renormalised to 11.00000
Starting wfc are 6 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 7.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.8
total cpu time spent up to now is 0.4 secs
total energy = -87.72591161 Ry
Harris-Foulkes estimate = -87.90780443 Ry
estimated scf accuracy < 0.24687660 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -87.80753542 Ry
Harris-Foulkes estimate = -87.90720308 Ry
estimated scf accuracy < 0.20120511 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.83E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -87.83998463 Ry
Harris-Foulkes estimate = -87.84049601 Ry
estimated scf accuracy < 0.00099018 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.00E-06, avg # of iterations = 2.3
total cpu time spent up to now is 0.9 secs
total energy = -87.84037208 Ry
Harris-Foulkes estimate = -87.84037511 Ry
estimated scf accuracy < 0.00003150 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -87.84036862 Ry
Harris-Foulkes estimate = -87.84037300 Ry
estimated scf accuracy < 0.00001017 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.24E-08, avg # of iterations = 1.1
total cpu time spent up to now is 1.1 secs
total energy = -87.84037037 Ry
Harris-Foulkes estimate = -87.84037037 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-10, avg # of iterations = 2.1
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 11.2079 11.2079 11.2079 12.0973 12.0973 38.8597 41.0135
41.0135 41.0135
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5710 11.0931 11.3097 11.3097 12.0669 12.0669 34.2720 39.2718
39.7091 39.7091
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1557 10.9586 11.3780 11.3780 12.1895 12.1895 27.5291 38.3743
38.3743 38.4657
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7609 11.2482 11.2482 11.7747 12.5380 12.5380 21.8063 37.4531
37.7376 37.7376
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1170 11.1734 11.1734 12.7128 12.7128 13.4641 18.6450 37.0206
37.6117 37.6117
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7621 10.9791 11.4011 11.4011 11.8965 12.1832 36.7464 36.7464
36.7675 38.6742
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0146 10.7555 11.4384 11.5593 11.9800 12.3153 30.0792 34.8365
36.4461 38.9420
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7305 10.8328 11.1873 11.4957 12.6006 12.8120 23.9444 34.0868
34.9384 36.6378
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3877 10.9696 11.3766 11.6253 12.7249 14.6420 19.3239 32.8144
34.6298 36.4064
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3157 11.0431 11.3758 11.4871 12.4916 14.0580 20.5857 31.5897
36.5324 37.3113
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2144 10.8130 11.2623 11.5139 12.0383 12.8290 25.8879 31.4957
39.3197 39.7095
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4956 10.9048 11.3983 11.4803 11.8764 12.2857 32.0422 32.7831
41.5265 42.4816
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7949 10.4410 11.6387 11.9263 11.9263 12.3923 32.3402 32.3402
33.7606 34.5455
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0249 10.2403 11.4561 12.0262 12.6291 12.9909 26.9792 30.3544
31.0989 35.0378
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7715 10.3342 11.2704 11.9014 12.7566 15.5327 21.6020 27.6758
31.3023 35.1337
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0233 10.5317 11.0742 11.7967 12.5137 16.7767 20.0946 26.0431
32.9720 35.8425
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6291 10.6833 10.9006 11.7496 12.0992 14.2092 24.5978 26.0260
35.8996 37.3882
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2095 9.9225 12.5607 12.5607 12.6045 13.2887 26.4718 29.3002
29.3002 33.3083
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4548 9.8771 12.2083 12.4769 12.8018 15.9146 23.7235 25.2529
29.0134 34.1895
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8660 10.1144 11.5136 12.2447 12.6563 19.0073 20.5159 22.9147
30.3249 34.7839
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2633 9.7136 12.6931 12.8676 12.8676 16.0646 22.1106 28.1800
28.1800 32.9239
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3847 10.5308 11.2087 11.9355 11.9884 12.8668 28.3796 29.1682
34.7033 39.7253
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6556 10.6104 10.9314 11.8059 12.4659 14.3827 22.9167 28.5923
31.6514 39.6662
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8947 10.5934 11.1652 11.6937 12.6541 16.6922 19.1441 29.3155
29.7919 39.3672
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6182 10.1206 11.4221 12.3990 12.5568 14.7921 25.8715 26.6515
27.2672 37.8997
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
9.9980 10.2706 11.1299 12.1308 12.7400 18.0189 21.2267 24.7952
27.1028 39.0192
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2771 10.4614 10.7070 12.0096 12.5609 17.1279 21.9663 24.2081
28.8753 40.2134
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.5981 9.9508 11.8901 12.4294 12.8678 17.7243 22.3926 24.9303
26.0248 37.2959
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0337 10.6836 10.6836 12.0640 12.8682 20.9526 20.9526 23.1344
24.0554 44.6539
the Fermi energy is 14.5033 ev
! total energy = -87.84037038 Ry
Harris-Foulkes estimate = -87.84037038 Ry
estimated scf accuracy < 1.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24681004 Ry
hartree contribution = 18.89605390 Ry
xc contribution = -14.05725430 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00021863 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -10.75
-0.00007309 -0.00000000 -0.00000000 -10.75 -0.00 -0.00
-0.00000000 -0.00007309 0.00000000 -0.00 -10.75 0.00
-0.00000000 0.00000000 -0.00007309 -0.00 0.00 -10.75
Writing output data file cu.save
init_run : 0.15s CPU 0.21s WALL ( 1 calls)
electrons : 0.57s CPU 1.03s WALL ( 1 calls)
forces : 0.01s CPU 0.02s WALL ( 1 calls)
stress : 0.07s CPU 0.09s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.42s CPU 0.76s WALL ( 7 calls)
sum_band : 0.10s CPU 0.20s WALL ( 7 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
newd : 0.04s CPU 0.06s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 493 calls)
cegterg : 0.40s CPU 0.69s WALL ( 203 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 203 calls)
addusdens : 0.04s CPU 0.09s WALL ( 7 calls)
Called by *egterg:
h_psi : 0.19s CPU 0.34s WALL ( 646 calls)
s_psi : 0.01s CPU 0.01s WALL ( 646 calls)
g_psi : 0.01s CPU 0.00s WALL ( 414 calls)
cdiaghg : 0.16s CPU 0.22s WALL ( 617 calls)
Called by h_psi:
h_psi:pot : 0.19s CPU 0.34s WALL ( 646 calls)
h_psi:calbec : 0.02s CPU 0.07s WALL ( 646 calls)
vloc_psi : 0.16s CPU 0.25s WALL ( 646 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 646 calls)
General routines
calbec : 0.02s CPU 0.10s WALL ( 994 calls)
fft : 0.01s CPU 0.07s WALL ( 73 calls)
ffts : 0.00s CPU 0.00s WALL ( 15 calls)
fftw : 0.16s CPU 0.25s WALL ( 12514 calls)
interpolate : 0.00s CPU 0.01s WALL ( 15 calls)
davcio : 0.00s CPU 0.00s WALL ( 29 calls)
Parallel routines
fft_scatter : 0.08s CPU 0.21s WALL ( 12602 calls)
PWSCF : 0.94s CPU 1.53s WALL
This run was terminated on: 13:23:20 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
