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
|
Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13: 5: 8
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
Reading data from directory:
/home/pietro/espresso-svn/tempdir/alas.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 37 37 15 309 309 76
Max 38 38 16 312 312 77
Sum 151 151 61 1243 1243 307
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of AlAs at Gamma
bravais-lattice index = 2
lattice parameter (alat) = 10.5750 a.u.
unit-cell volume = 295.6522 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 10.0000 Ry
charge density cut-off = 40.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.57500 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
25 Sym.Ops. (with q -> -q+G )
G cutoff = 113.3081 ( 312 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, T_d (-43m) point group:
Electric field:
Dielectric constant
Born effective charges in two ways
Raman tensor
Electro-optic tensor
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes -T_2 G_15 P_4 To be done
Representation 2 3 modes -T_2 G_15 P_4 To be done
Alpha used in Ewald sum = 0.4000
PHONON : 0.10s CPU 0.11s WALL
Electric Fields Calculation
iter # 1 total cpu time : 0.3 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.416E-06
iter # 2 total cpu time : 0.3 secs av.it.: 9.5
thresh= 1.554E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-07
iter # 3 total cpu time : 0.4 secs av.it.: 9.3
thresh= 3.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.617E-10
iter # 4 total cpu time : 0.5 secs av.it.: 9.4
thresh= 2.760E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.330E-12
iter # 5 total cpu time : 0.6 secs av.it.: 9.0
thresh= 1.825E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.869E-14
End of electric fields calculation
Dielectric constant in cartesian axis
( 8.814742885 0.000000000 -0.000000000 )
( 0.000000000 8.814742885 -0.000000000 )
( -0.000000000 -0.000000000 8.814742885 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Al
Ex ( 2.14176 -0.00000 0.00000 )
Ey ( -0.00000 2.14176 -0.00000 )
Ez ( 0.00000 -0.00000 2.14176 )
atom 2 As
Ex ( -2.14332 -0.00000 -0.00000 )
Ey ( 0.00000 -2.14332 0.00000 )
Ez ( -0.00000 -0.00000 -2.14332 )
Calling punch_plot_e
Writing on file alas.drho
Computing Pc [DH,Drho] |psi>
Derivative coefficient: 0.001000 Threshold: 1.00E-12
Non-scf u_k: avg # of iterations = 15.2
Non-scf Du_k: avg # of iterations = 21.2
Dielectric constant from finite-differences
( 8.811591229 0.000000000 0.000000000 )
( 0.000000000 8.811591229 0.000000000 )
( 0.000000000 0.000000000 8.811591229 )
Electro-optic tensor is defined as
the derivative of the dielectric tensor
with respect to one electric field
units are Rydberg a.u.
to obtain the static chi^2 multiply by 1/2
to convert to pm/Volt multiply per 2.7502
Electro-optic tensor in cartesian axis:
( -0.000000000 -0.000000000 -0.000000000 )
( -0.000000000 -0.000000000 40.457803441 )
( 0.000000000 40.457803441 0.000000000 )
( -0.000000000 -0.000000000 40.457803441 )
( -0.000000000 -0.000000000 -0.000000000 )
( 40.457803441 -0.000000000 0.000000000 )
( 0.000000000 40.457803441 -0.000000000 )
( 40.457803441 0.000000000 0.000000000 )
( -0.000000000 0.000000000 -0.000000000 )
Electro-optic tensor: contribution # 1
( -0.000000000 0.000000000 -0.000000000 )
( 0.000000000 0.000000000 40.458756678 )
( -0.000000000 40.458756678 -0.000000000 )
( -0.000000000 0.000000000 40.458756678 )
( -0.000000000 0.000000000 -0.000000000 )
( 40.458756678 -0.000000000 0.000000000 )
( -0.000000000 40.458756678 -0.000000000 )
( 40.458756678 -0.000000000 0.000000000 )
( -0.000000000 0.000000000 -0.000000000 )
Electro-optic tensor: contribution # 2
( 0.000000000 -0.000000000 0.000000000 )
( -0.000000000 -0.000000000 -0.000953237 )
( 0.000000000 -0.000953237 0.000000000 )
( -0.000000000 0.000000000 -0.000953237 )
( -0.000000000 -0.000000000 0.000000000 )
( -0.000953237 0.000000000 -0.000000000 )
( 0.000000000 -0.000953237 0.000000000 )
( -0.000953237 0.000000000 -0.000000000 )
( -0.000000000 -0.000000000 0.000000000 )
Computing Second order response
iter # 1 av.it.: 8.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.207E-05
iter # 2 av.it.: 10.0
thresh= 4.698E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.736E-06
iter # 3 av.it.: 9.8
thresh= 1.318E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.811E-08
iter # 4 av.it.: 9.8
thresh= 2.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-09
iter # 5 av.it.: 9.8
thresh= 4.657E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.106E-11
iter # 6 av.it.: 9.9
thresh= 6.408E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.116E-13
Raman tensor (au^-1) in cartesian axis
atom 1
( -0.000000000 -0.000000000 0.000000000 )
( -0.000000000 -0.000000000 -0.784974138 )
( 0.000000000 -0.784974138 0.000000000 )
( -0.000000000 0.000000000 -0.784974138 )
( 0.000000000 0.000000000 -0.000000000 )
( -0.784974138 -0.000000000 -0.000000000 )
( 0.000000000 -0.784974138 0.000000000 )
( -0.784974138 -0.000000000 -0.000000000 )
( 0.000000000 -0.000000000 0.000000000 )
atom 2
( -0.000000000 -0.000000000 0.000000000 )
( -0.000000000 -0.000000000 0.793396465 )
( -0.000000000 0.793396465 0.000000000 )
( 0.000000000 -0.000000000 0.793396465 )
( -0.000000000 -0.000000000 0.000000000 )
( 0.793396465 -0.000000000 0.000000000 )
( -0.000000000 0.793396465 -0.000000000 )
( 0.793396465 -0.000000000 0.000000000 )
( 0.000000000 0.000000000 -0.000000000 )
Raman tensor (A^2)
atom # 1 pol. 1
-0.145527778197E-14 -0.183624055212E-14 0.110479203343E-14
-0.183624055212E-14 -0.218672630066E-14 -0.517164711954E+01
0.761925540300E-17 -0.517164711954E+01 0.739067774091E-15
atom # 1 pol. 2
-0.739067774091E-15 0.373343514747E-15 -0.517164711954E+01
0.761925540300E-17 0.108955352263E-14 -0.358105003941E-15
-0.517164711954E+01 -0.723829263285E-15 -0.739067774091E-15
atom # 1 pol. 3
0.110479203343E-14 -0.517164711954E+01 0.256768907081E-14
-0.517164711954E+01 -0.723829263285E-15 -0.761925540300E-17
0.110479203343E-14 -0.373343514747E-15 0.373343514747E-15
atom # 2 pol. 1
-0.115812682126E-14 -0.670494475464E-15 0.670494475464E-15
-0.103621873481E-14 -0.609540432240E-16 0.522713595387E+01
-0.792402561912E-15 0.522713595387E+01 0.140194299415E-14
atom # 2 pol. 2
0.426678302568E-15 -0.609540432240E-16 0.522713595387E+01
-0.115812682126E-14 -0.670494475464E-15 0.670494475464E-15
0.522713595387E+01 -0.426678302568E-15 0.426678302568E-15
atom # 2 pol. 3
-0.609540432240E-15 0.522713595387E+01 -0.134098895093E-14
0.522713595387E+01 -0.134098895093E-14 0.134098895093E-14
0.121908086448E-15 0.609540432240E-15 -0.609540432240E-15
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 3.5 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.353E-07
iter # 2 total cpu time : 3.5 secs av.it.: 9.5
thresh= 9.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.567E-08
iter # 3 total cpu time : 3.6 secs av.it.: 9.4
thresh= 2.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.458E-11
iter # 4 total cpu time : 3.7 secs av.it.: 9.4
thresh= 7.388E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.239E-12
iter # 5 total cpu time : 3.8 secs av.it.: 9.3
thresh= 1.113E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 3.9 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.779E-08
iter # 2 total cpu time : 4.0 secs av.it.: 9.3
thresh= 2.404E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.039E-10
iter # 3 total cpu time : 4.1 secs av.it.: 9.2
thresh= 2.245E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.150E-11
iter # 4 total cpu time : 4.2 secs av.it.: 9.0
thresh= 6.442E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.507E-12
iter # 5 total cpu time : 4.3 secs av.it.: 9.1
thresh= 1.583E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.946E-16
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Dielectric constant in cartesian axis
( 8.811591229 0.000000000 0.000000000 )
( 0.000000000 8.811591229 0.000000000 )
( 0.000000000 0.000000000 8.811591229 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Al
Ex ( 2.14176 -0.00000 0.00000 )
Ey ( -0.00000 2.14176 -0.00000 )
Ez ( 0.00000 -0.00000 2.14176 )
atom 2 As
Ex ( -2.14332 -0.00000 -0.00000 )
Ey ( 0.00000 -2.14332 0.00000 )
Ez ( -0.00000 -0.00000 -2.14332 )
Effective charges (d P / du) in cartesian axis
atom 1 Al
Px ( 2.14189 0.00000 0.00000 )
Py ( -0.00000 2.14189 -0.00000 )
Pz ( 0.00000 -0.00000 2.14189 )
atom 2 As
Px ( -2.14349 0.00000 0.00000 )
Py ( 0.00000 -2.14349 -0.00000 )
Pz ( 0.00000 -0.00000 -2.14349 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.149954 [THz] = -5.001935 [cm-1]
freq ( 2) = -0.149954 [THz] = -5.001935 [cm-1]
freq ( 3) = -0.149954 [THz] = -5.001935 [cm-1]
freq ( 4) = 10.583040 [THz] = 353.012218 [cm-1]
freq ( 5) = 10.583040 [THz] = 353.012218 [cm-1]
freq ( 6) = 10.583040 [THz] = 353.012218 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1 - 3) = -5.0 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 4 - 6) = 353.0 [cm-1] --> T_2 G_15 P_4 I+R
PHONON : 3.55s CPU 4.27s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
phq_init : 0.01s CPU 0.01s WALL ( 1 calls)
phq_init : 0.01s CPU 0.01s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.01s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 0.38s CPU 0.45s WALL ( 1 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 0.01s CPU 0.01s WALL ( 1 calls)
RAMAN COEFFICIENTS, THIRD-ORDER CHI:
dhdrhopsi : 1.41s CPU 1.75s WALL ( 1 calls)
el_opt : 0.00s CPU 0.00s WALL ( 1 calls)
dvpsi_e2 : 0.04s CPU 0.04s WALL ( 1 calls)
solve_e2 : 0.80s CPU 0.97s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 0.74s CPU 0.85s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 0.74s CPU 0.85s WALL ( 1 calls)
solve_linter : 0.63s CPU 0.72s WALL ( 2 calls)
drhodv : 0.00s CPU 0.00s WALL ( 2 calls)
add_zstar_ue : 0.11s CPU 0.12s WALL ( 2 calls)
dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls)
dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 0.74s CPU 0.85s WALL ( 1 calls)
solve_linter : 0.63s CPU 0.72s WALL ( 2 calls)
solve_linter : 0.63s CPU 0.72s WALL ( 2 calls)
dvqpsi_us : 0.04s CPU 0.06s WALL ( 360 calls)
ortho : 0.01s CPU 0.01s WALL ( 690 calls)
cgsolve : 2.45s CPU 3.07s WALL ( 1230 calls)
incdrhoscf : 0.08s CPU 0.10s WALL ( 810 calls)
vpsifft : 0.06s CPU 0.03s WALL ( 240 calls)
dv_of_drho : 0.01s CPU 0.01s WALL ( 90 calls)
mix_pot : 0.00s CPU 0.01s WALL ( 21 calls)
psymdvscf : 0.08s CPU 0.10s WALL ( 10 calls)
dvqpsi_us : 0.04s CPU 0.06s WALL ( 360 calls)
dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 360 calls)
cgsolve : 2.45s CPU 3.07s WALL ( 1230 calls)
ch_psi : 2.27s CPU 2.81s WALL ( 17648 calls)
ch_psi : 2.27s CPU 2.81s WALL ( 17648 calls)
h_psi : 1.92s CPU 2.47s WALL ( 21193 calls)
last : 0.33s CPU 0.39s WALL ( 17648 calls)
h_psi : 1.92s CPU 2.47s WALL ( 21193 calls)
add_vuspsi : 0.11s CPU 0.11s WALL ( 21193 calls)
incdrhoscf : 0.08s CPU 0.10s WALL ( 810 calls)
General routines
calbec : 0.38s CPU 0.39s WALL ( 43722 calls)
fft : 0.01s CPU 0.01s WALL ( 274 calls)
ffts : 0.00s CPU 0.01s WALL ( 372 calls)
fftw : 1.56s CPU 1.95s WALL ( 153798 calls)
davcio : 0.03s CPU 0.03s WALL ( 4293 calls)
write_rec : 0.05s CPU 0.03s WALL ( 23 calls)
PHONON : 3.55s CPU 4.27s WALL
This run was terminated on: 13: 5:13 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
