1
2     Program PHONON v.6.5 starts on 20Mar2020 at 14:53:48
3
4     This program is part of the open-source Quantum ESPRESSO suite
5     for quantum simulation of materials; please cite
6         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
7         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
8          URL http://www.quantum-espresso.org",
9     in publications or presentations arising from this work. More details at
10     http://www.quantum-espresso.org/quote
11
12     Parallel version (MPI), running on     1 processors
13
14     MPI processes distributed on     1 nodes
15
16     Reading xml data from directory:
17
18     ./aluminum.save/
19     Message from routine qexsd_readschema :
20     input info not found or not readable in xml file
21
22     IMPORTANT: XC functional enforced from input :
23     Exchange-correlation= PZ
24                           (   1   1   0   0   0   0   0)
25     Any further DFT definition will be discarded
26     Please, verify this is what you really want
27
28
29     G-vector sticks info
30     --------------------
31     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
32     Sum         121     121     43                  869      869     181
33
34     Reading collected, re-writing distributed wavefunctions
35
36
37     Dynamical matrices for ( 4, 4, 4)  uniform grid of q-points
38     (   8 q-points):
39       N         xq(1)         xq(2)         xq(3)
40       1   0.000000000   0.000000000   0.000000000
41       2  -0.250000000   0.250000000  -0.250000000
42       3   0.500000000  -0.500000000   0.500000000
43       4   0.000000000   0.500000000   0.000000000
44       5   0.750000000  -0.250000000   0.750000000
45       6   0.500000000   0.000000000   0.500000000
46       7   0.000000000  -1.000000000   0.000000000
47       8  -0.500000000  -1.000000000   0.000000000
48
49     Calculation of q =    0.0000000   0.0000000   0.0000000
50
51     Electron-phonon coefficients for Al
52
53     bravais-lattice index     =            2
54     lattice parameter (alat)  =       7.5000  a.u.
55     unit-cell volume          =     105.4688 (a.u.)^3
56     number of atoms/cell      =            1
57     number of atomic types    =            1
58     kinetic-energy cut-off    =      15.0000  Ry
59     charge density cut-off    =      60.0000  Ry
60     convergence threshold     =      1.0E-10
61     beta                      =       0.7000
62     number of iterations used =            4
63     Exchange-correlation= PZ
64                           (   1   1   0   0   0   0   0)
65
66
67     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
68     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
69
70     crystal axes: (cart. coord. in units of alat)
71               a(1) = ( -0.5000  0.0000  0.5000 )
72               a(2) = (  0.0000  0.5000  0.5000 )
73               a(3) = ( -0.5000  0.5000  0.0000 )
74
75     reciprocal axes: (cart. coord. in units 2 pi/alat)
76               b(1) = ( -1.0000 -1.0000  1.0000 )
77               b(2) = (  1.0000  1.0000  1.0000 )
78               b(3) = ( -1.0000  1.0000 -1.0000 )
79
80
81     Atoms inside the unit cell:
82
83     Cartesian axes
84
85     site n.  atom      mass           positions (alat units)
86        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
87
88     Computing dynamical matrix for
89                    q = (   0.0000000   0.0000000   0.0000000 )
90
91     49 Sym.Ops. (with q -> -q+G )
92
93
94     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)
95
96     number of k points=    29  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
97
98     PseudoPot. # 1 for Al read from file:
99     ./Al.pz-vbc.UPF
100     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
101     Pseudo is Norm-conserving, Zval =  3.0
102     Generated by new atomic code, or converted to UPF format
103     Using radial grid of  171 points,  2 beta functions with:
104                l(1) =   0
105                l(2) =   1
106
107     Mode symmetry, O_h (m-3m)  point group:
108
109
110     Atomic displacements:
111     There are   1 irreducible representations
112
113     Representation     1      3 modes -T_1u G_15  G_4-  To be done
114
115
116     PHONON       :      0.15s CPU      0.16s WALL
117
118     Reading dVscf from file aldv
119     Reading dynamics matrix from file al.dyn1
120
121     Diagonalizing the dynamical matrix
122
123     q = (    0.000000000   0.000000000   0.000000000 )
124
125 **************************************************************************
126     freq (    1) =       0.169231 [THz] =       5.644932 [cm-1]
127     freq (    2) =       0.169231 [THz] =       5.644932 [cm-1]
128     freq (    3) =       0.169231 [THz] =       5.644932 [cm-1]
129 **************************************************************************
130     electron-phonon interaction  ...
131
132     Gaussian Broadening:   0.005 Ry, ngauss=   0
133     DOS =  1.339210 states/spin/Ry/Unit Cell at Ef=  8.321794 eV
134     lambda(    1)=  0.0000   gamma=    0.00 GHz
135     lambda(    2)=  0.0000   gamma=    0.00 GHz
136     lambda(    3)=  0.0000   gamma=    0.00 GHz
137     Gaussian Broadening:   0.010 Ry, ngauss=   0
138     DOS =  1.881761 states/spin/Ry/Unit Cell at Ef=  8.327154 eV
139     lambda(    1)=  0.0000   gamma=    0.00 GHz
140     lambda(    2)=  0.0000   gamma=    0.00 GHz
141     lambda(    3)=  0.0000   gamma=    0.00 GHz
142     Gaussian Broadening:   0.015 Ry, ngauss=   0
143     DOS =  2.123229 states/spin/Ry/Unit Cell at Ef=  8.328622 eV
144     lambda(    1)=  0.0000   gamma=    0.00 GHz
145     lambda(    2)=  0.0000   gamma=    0.00 GHz
146     lambda(    3)=  0.0000   gamma=    0.00 GHz
147     Gaussian Broadening:   0.020 Ry, ngauss=   0
148     DOS =  2.249739 states/spin/Ry/Unit Cell at Ef=  8.324320 eV
149     lambda(    1)=  0.0000   gamma=    0.03 GHz
150     lambda(    2)=  0.0000   gamma=    0.03 GHz
151     lambda(    3)=  0.0000   gamma=    0.03 GHz
152     Gaussian Broadening:   0.025 Ry, ngauss=   0
153     DOS =  2.329803 states/spin/Ry/Unit Cell at Ef=  8.317862 eV
154     lambda(    1)=  0.0000   gamma=    0.09 GHz
155     lambda(    2)=  0.0000   gamma=    0.09 GHz
156     lambda(    3)=  0.0000   gamma=    0.09 GHz
157     Gaussian Broadening:   0.030 Ry, ngauss=   0
158     DOS =  2.396029 states/spin/Ry/Unit Cell at Ef=  8.311297 eV
159     lambda(    1)=  0.0000   gamma=    0.17 GHz
160     lambda(    2)=  0.0000   gamma=    0.17 GHz
161     lambda(    3)=  0.0000   gamma=    0.17 GHz
162     Gaussian Broadening:   0.035 Ry, ngauss=   0
163     DOS =  2.455226 states/spin/Ry/Unit Cell at Ef=  8.305263 eV
164     lambda(    1)=  0.0000   gamma=    0.26 GHz
165     lambda(    2)=  0.0000   gamma=    0.26 GHz
166     lambda(    3)=  0.0000   gamma=    0.26 GHz
167     Gaussian Broadening:   0.040 Ry, ngauss=   0
168     DOS =  2.507873 states/spin/Ry/Unit Cell at Ef=  8.299956 eV
169     lambda(    1)=  0.0000   gamma=    0.37 GHz
170     lambda(    2)=  0.0000   gamma=    0.37 GHz
171     lambda(    3)=  0.0000   gamma=    0.37 GHz
172     Gaussian Broadening:   0.045 Ry, ngauss=   0
173     DOS =  2.552966 states/spin/Ry/Unit Cell at Ef=  8.295412 eV
174     lambda(    1)=  0.0000   gamma=    0.49 GHz
175     lambda(    2)=  0.0000   gamma=    0.49 GHz
176     lambda(    3)=  0.0000   gamma=    0.49 GHz
177     Gaussian Broadening:   0.050 Ry, ngauss=   0
178     DOS =  2.589582 states/spin/Ry/Unit Cell at Ef=  8.291554 eV
179     lambda(    1)=  0.0000   gamma=    0.63 GHz
180     lambda(    2)=  0.0000   gamma=    0.63 GHz
181     lambda(    3)=  0.0000   gamma=    0.63 GHz
182
183
184     Number of q in the star =    1
185     List of q in the star:
186          1   0.000000000   0.000000000   0.000000000
187
188     Calculation of q =   -0.2500000   0.2500000  -0.2500000
189
190     Subspace diagonalization in iterative solution of the eigenvalue problem:
191     a serial algorithm will be used
192
193
194     G-vector sticks info
195     --------------------
196     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
197     Sum         121     121     55                  869      869     259
198
199
200     Title:
201     Electron-phonon coefficients for Al
202
203
204     bravais-lattice index     =            2
205     lattice parameter (alat)  =       7.5000  a.u.
206     unit-cell volume          =     105.4688 (a.u.)^3
207     number of atoms/cell      =            1
208     number of atomic types    =            1
209     number of electrons       =         3.00
210     number of Kohn-Sham states=            6
211     kinetic-energy cutoff     =      15.0000  Ry
212     charge density cutoff     =      60.0000  Ry
213     Exchange-correlation= PZ
214                           (   1   1   0   0   0   0   0)
215
216     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
217     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
218
219     crystal axes: (cart. coord. in units of alat)
220               a(1) = (  -0.500000   0.000000   0.500000 )
221               a(2) = (   0.000000   0.500000   0.500000 )
222               a(3) = (  -0.500000   0.500000   0.000000 )
223
224     reciprocal axes: (cart. coord. in units 2 pi/alat)
225               b(1) = ( -1.000000 -1.000000  1.000000 )
226               b(2) = (  1.000000  1.000000  1.000000 )
227               b(3) = ( -1.000000  1.000000 -1.000000 )
228
229
230     PseudoPot. # 1 for Al read from file:
231     ./Al.pz-vbc.UPF
232     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
233     Pseudo is Norm-conserving, Zval =  3.0
234     Generated by new atomic code, or converted to UPF format
235     Using radial grid of  171 points,  2 beta functions with:
236                l(1) =   0
237                l(2) =   1
238
239     atomic species   valence    mass     pseudopotential
240        Al             3.00    26.98000     Al( 1.00)
241
242     48 Sym. Ops., with inversion, found
243
244
245
246   Cartesian axes
247
248     site n.     atom                  positions (alat units)
249         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
250
251     number of k points=   240  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
252
253     Number of k-points >= 100: set verbosity='high' to print them.
254
255     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)
256
257     Estimated max dynamical RAM per process >       0.53 MB
258
259     The potential is recalculated from file :
260     ./_ph0/aluminum.q_2/aluminum.save/charge-density
261
262     Starting wfcs are    4 atomic +    2 random wfcs
263
264     Band Structure Calculation
265     Davidson diagonalization with overlap
266
267     ethr =  3.33E-10,  avg # of iterations = 13.6
268
269     total cpu time spent up to now is        2.2 secs
270
271     End of band structure calculation
272
273     Number of k-points >= 100: set verbosity='high' to print the bands.
274
275     the Fermi energy is     8.1776 ev
276
277     Writing output data file ./_ph0/aluminum.q_2/aluminum.save/
278
279     Electron-phonon coefficients for Al
280
281     bravais-lattice index     =            2
282     lattice parameter (alat)  =       7.5000  a.u.
283     unit-cell volume          =     105.4688 (a.u.)^3
284     number of atoms/cell      =            1
285     number of atomic types    =            1
286     kinetic-energy cut-off    =      15.0000  Ry
287     charge density cut-off    =      60.0000  Ry
288     convergence threshold     =      1.0E-10
289     beta                      =       0.7000
290     number of iterations used =            4
291     Exchange-correlation= PZ
292                           (   1   1   0   0   0   0   0)
293
294
295     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
296     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
297
298     crystal axes: (cart. coord. in units of alat)
299               a(1) = ( -0.5000  0.0000  0.5000 )
300               a(2) = (  0.0000  0.5000  0.5000 )
301               a(3) = ( -0.5000  0.5000  0.0000 )
302
303     reciprocal axes: (cart. coord. in units 2 pi/alat)
304               b(1) = ( -1.0000 -1.0000  1.0000 )
305               b(2) = (  1.0000  1.0000  1.0000 )
306               b(3) = ( -1.0000  1.0000 -1.0000 )
307
308
309     Atoms inside the unit cell:
310
311     Cartesian axes
312
313     site n.  atom      mass           positions (alat units)
314        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
315
316     Computing dynamical matrix for
317                    q = (  -0.2500000   0.2500000  -0.2500000 )
318
319      6 Sym.Ops. (no q -> -q+G )
320
321
322     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)
323
324     number of k points=   240  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
325
326     PseudoPot. # 1 for Al read from file:
327     ./Al.pz-vbc.UPF
328     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
329     Pseudo is Norm-conserving, Zval =  3.0
330     Generated by new atomic code, or converted to UPF format
331     Using radial grid of  171 points,  2 beta functions with:
332                l(1) =   0
333                l(2) =   1
334
335     Mode symmetry, C_3v (3m)   point group:
336
337
338     Atomic displacements:
339     There are   2 irreducible representations
340
341     Representation     1      1 modes -A_1  L_1  To be done
342
343     Representation     2      2 modes -E    L_3  To be done
344
345
346     PHONON       :      3.43s CPU      3.54s WALL
347
348     Reading dVscf from file aldv
349     Reading dynamics matrix from file al.dyn2
350
351     Diagonalizing the dynamical matrix
352
353     q = (   -0.250000000   0.250000000  -0.250000000 )
354
355 **************************************************************************
356     freq (    1) =       3.512865 [THz] =     117.176558 [cm-1]
357     freq (    2) =       3.512865 [THz] =     117.176558 [cm-1]
358     freq (    3) =       6.337242 [THz] =     211.387635 [cm-1]
359 **************************************************************************
360     electron-phonon interaction  ...
361
362     Gaussian Broadening:   0.005 Ry, ngauss=   0
363     DOS =  1.339210 states/spin/Ry/Unit Cell at Ef=  8.321794 eV
364     lambda(    1)=  0.0022   gamma=    0.04 GHz
365     lambda(    2)=  0.0023   gamma=    0.04 GHz
366     lambda(    3)=  0.0285   gamma=    1.47 GHz
367     Gaussian Broadening:   0.010 Ry, ngauss=   0
368     DOS =  1.881761 states/spin/Ry/Unit Cell at Ef=  8.327154 eV
369     lambda(    1)=  0.0202   gamma=    0.45 GHz
370     lambda(    2)=  0.0209   gamma=    0.46 GHz
371     lambda(    3)=  0.2322   gamma=   16.75 GHz
372     Gaussian Broadening:   0.015 Ry, ngauss=   0
373     DOS =  2.123229 states/spin/Ry/Unit Cell at Ef=  8.328622 eV
374     lambda(    1)=  0.0248   gamma=    0.62 GHz
375     lambda(    2)=  0.0253   gamma=    0.63 GHz
376     lambda(    3)=  0.2281   gamma=   18.57 GHz
377     Gaussian Broadening:   0.020 Ry, ngauss=   0
378     DOS =  2.249739 states/spin/Ry/Unit Cell at Ef=  8.324320 eV
379     lambda(    1)=  0.0284   gamma=    0.75 GHz
380     lambda(    2)=  0.0282   gamma=    0.75 GHz
381     lambda(    3)=  0.2029   gamma=   17.50 GHz
382     Gaussian Broadening:   0.025 Ry, ngauss=   0
383     DOS =  2.329803 states/spin/Ry/Unit Cell at Ef=  8.317862 eV
384     lambda(    1)=  0.0326   gamma=    0.89 GHz
385     lambda(    2)=  0.0321   gamma=    0.88 GHz
386     lambda(    3)=  0.1883   gamma=   16.82 GHz
387     Gaussian Broadening:   0.030 Ry, ngauss=   0
388     DOS =  2.396029 states/spin/Ry/Unit Cell at Ef=  8.311297 eV
389     lambda(    1)=  0.0371   gamma=    1.05 GHz
390     lambda(    2)=  0.0366   gamma=    1.03 GHz
391     lambda(    3)=  0.1845   gamma=   16.96 GHz
392     Gaussian Broadening:   0.035 Ry, ngauss=   0
393     DOS =  2.455226 states/spin/Ry/Unit Cell at Ef=  8.305263 eV
394     lambda(    1)=  0.0416   gamma=    1.20 GHz
395     lambda(    2)=  0.0410   gamma=    1.19 GHz
396     lambda(    3)=  0.1880   gamma=   17.70 GHz
397     Gaussian Broadening:   0.040 Ry, ngauss=   0
398     DOS =  2.507873 states/spin/Ry/Unit Cell at Ef=  8.299956 eV
399     lambda(    1)=  0.0459   gamma=    1.36 GHz
400     lambda(    2)=  0.0452   gamma=    1.34 GHz
401     lambda(    3)=  0.1957   gamma=   18.82 GHz
402     Gaussian Broadening:   0.045 Ry, ngauss=   0
403     DOS =  2.552966 states/spin/Ry/Unit Cell at Ef=  8.295412 eV
404     lambda(    1)=  0.0498   gamma=    1.50 GHz
405     lambda(    2)=  0.0489   gamma=    1.47 GHz
406     lambda(    3)=  0.2053   gamma=   20.10 GHz
407     Gaussian Broadening:   0.050 Ry, ngauss=   0
408     DOS =  2.589582 states/spin/Ry/Unit Cell at Ef=  8.291554 eV
409     lambda(    1)=  0.0532   gamma=    1.62 GHz
410     lambda(    2)=  0.0521   gamma=    1.59 GHz
411     lambda(    3)=  0.2153   gamma=   21.39 GHz
412
413
414     Number of q in the star =    8
415     List of q in the star:
416          1  -0.250000000   0.250000000  -0.250000000
417          2   0.250000000  -0.250000000  -0.250000000
418          3   0.250000000  -0.250000000   0.250000000
419          4   0.250000000   0.250000000   0.250000000
420          5  -0.250000000  -0.250000000  -0.250000000
421          6  -0.250000000  -0.250000000   0.250000000
422          7  -0.250000000   0.250000000   0.250000000
423          8   0.250000000   0.250000000  -0.250000000
424
425     Calculation of q =    0.5000000  -0.5000000   0.5000000
426
427     G-vector sticks info
428     --------------------
429     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
430     Sum         121     121     61                  869      869     331
431
432
433     Title:
434     Electron-phonon coefficients for Al
435
436
437     bravais-lattice index     =            2
438     lattice parameter (alat)  =       7.5000  a.u.
439     unit-cell volume          =     105.4688 (a.u.)^3
440     number of atoms/cell      =            1
441     number of atomic types    =            1
442     number of electrons       =         3.00
443     number of Kohn-Sham states=            6
444     kinetic-energy cutoff     =      15.0000  Ry
445     charge density cutoff     =      60.0000  Ry
446     Exchange-correlation= PZ
447                           (   1   1   0   0   0   0   0)
448
449     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
450     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
451
452     crystal axes: (cart. coord. in units of alat)
453               a(1) = (  -0.500000   0.000000   0.500000 )
454               a(2) = (   0.000000   0.500000   0.500000 )
455               a(3) = (  -0.500000   0.500000   0.000000 )
456
457     reciprocal axes: (cart. coord. in units 2 pi/alat)
458               b(1) = ( -1.000000 -1.000000  1.000000 )
459               b(2) = (  1.000000  1.000000  1.000000 )
460               b(3) = ( -1.000000  1.000000 -1.000000 )
461
462
463     PseudoPot. # 1 for Al read from file:
464     ./Al.pz-vbc.UPF
465     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
466     Pseudo is Norm-conserving, Zval =  3.0
467     Generated by new atomic code, or converted to UPF format
468     Using radial grid of  171 points,  2 beta functions with:
469                l(1) =   0
470                l(2) =   1
471
472     atomic species   valence    mass     pseudopotential
473        Al             3.00    26.98000     Al( 1.00)
474
475     48 Sym. Ops., with inversion, found
476
477
478
479   Cartesian axes
480
481     site n.     atom                  positions (alat units)
482         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
483
484     number of k points=   130  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
485
486     Number of k-points >= 100: set verbosity='high' to print them.
487
488     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)
489
490     Estimated max dynamical RAM per process >       0.53 MB
491
492     The potential is recalculated from file :
493     ./_ph0/aluminum.q_3/aluminum.save/charge-density
494
495     Starting wfcs are    4 atomic +    2 random wfcs
496
497     Band Structure Calculation
498     Davidson diagonalization with overlap
499
500     ethr =  3.33E-10,  avg # of iterations = 13.8
501
502     total cpu time spent up to now is        3.4 secs
503
504     End of band structure calculation
505
506     Number of k-points >= 100: set verbosity='high' to print the bands.
507
508     the Fermi energy is     8.1776 ev
509
510     Writing output data file ./_ph0/aluminum.q_3/aluminum.save/
511
512     Electron-phonon coefficients for Al
513
514     bravais-lattice index     =            2
515     lattice parameter (alat)  =       7.5000  a.u.
516     unit-cell volume          =     105.4688 (a.u.)^3
517     number of atoms/cell      =            1
518     number of atomic types    =            1
519     kinetic-energy cut-off    =      15.0000  Ry
520     charge density cut-off    =      60.0000  Ry
521     convergence threshold     =      1.0E-10
522     beta                      =       0.7000
523     number of iterations used =            4
524     Exchange-correlation= PZ
525                           (   1   1   0   0   0   0   0)
526
527
528     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
529     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
530
531     crystal axes: (cart. coord. in units of alat)
532               a(1) = ( -0.5000  0.0000  0.5000 )
533               a(2) = (  0.0000  0.5000  0.5000 )
534               a(3) = ( -0.5000  0.5000  0.0000 )
535
536     reciprocal axes: (cart. coord. in units 2 pi/alat)
537               b(1) = ( -1.0000 -1.0000  1.0000 )
538               b(2) = (  1.0000  1.0000  1.0000 )
539               b(3) = ( -1.0000  1.0000 -1.0000 )
540
541
542     Atoms inside the unit cell:
543
544     Cartesian axes
545
546     site n.  atom      mass           positions (alat units)
547        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
548
549     Computing dynamical matrix for
550                    q = (   0.5000000  -0.5000000   0.5000000 )
551
552     13 Sym.Ops. (with q -> -q+G )
553
554
555     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)
556
557     number of k points=   130  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
558
559     PseudoPot. # 1 for Al read from file:
560     ./Al.pz-vbc.UPF
561     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
562     Pseudo is Norm-conserving, Zval =  3.0
563     Generated by new atomic code, or converted to UPF format
564     Using radial grid of  171 points,  2 beta functions with:
565                l(1) =   0
566                l(2) =   1
567
568     Mode symmetry, D_3d (-3m)  point group:
569
570
571     Atomic displacements:
572     There are   2 irreducible representations
573
574     Representation     1      1 modes -A_2u L_2'  To be done
575
576     Representation     2      2 modes -E_u  L_3'  To be done
577
578
579     PHONON       :      6.13s CPU      6.30s WALL
580
581     Reading dVscf from file aldv
582     Reading dynamics matrix from file al.dyn3
583
584     Diagonalizing the dynamical matrix
585
586     q = (    0.500000000  -0.500000000   0.500000000 )
587
588 **************************************************************************
589     freq (    1) =       4.438808 [THz] =     148.062713 [cm-1]
590     freq (    2) =       4.438808 [THz] =     148.062713 [cm-1]
591     freq (    3) =       9.422660 [THz] =     314.306122 [cm-1]
592 **************************************************************************
593     electron-phonon interaction  ...
594
595     Gaussian Broadening:   0.005 Ry, ngauss=   0
596     DOS =  1.339210 states/spin/Ry/Unit Cell at Ef=  8.321794 eV
597     lambda(    1)=  0.0000   gamma=    0.00 GHz
598     lambda(    2)=  0.0000   gamma=    0.00 GHz
599     lambda(    3)=  0.0000   gamma=    0.00 GHz
600     Gaussian Broadening:   0.010 Ry, ngauss=   0
601     DOS =  1.881761 states/spin/Ry/Unit Cell at Ef=  8.327154 eV
602     lambda(    1)=  0.0293   gamma=    1.04 GHz
603     lambda(    2)=  0.0263   gamma=    0.93 GHz
604     lambda(    3)=  0.0398   gamma=    6.36 GHz
605     Gaussian Broadening:   0.015 Ry, ngauss=   0
606     DOS =  2.123229 states/spin/Ry/Unit Cell at Ef=  8.328622 eV
607     lambda(    1)=  0.0674   gamma=    2.69 GHz
608     lambda(    2)=  0.0610   gamma=    2.44 GHz
609     lambda(    3)=  0.1003   gamma=   18.06 GHz
610     Gaussian Broadening:   0.020 Ry, ngauss=   0
611     DOS =  2.249739 states/spin/Ry/Unit Cell at Ef=  8.324320 eV
612     lambda(    1)=  0.0786   gamma=    3.33 GHz
613     lambda(    2)=  0.0723   gamma=    3.06 GHz
614     lambda(    3)=  0.1262   gamma=   24.07 GHz
615     Gaussian Broadening:   0.025 Ry, ngauss=   0
616     DOS =  2.329803 states/spin/Ry/Unit Cell at Ef=  8.317862 eV
617     lambda(    1)=  0.0833   gamma=    3.65 GHz
618     lambda(    2)=  0.0785   gamma=    3.44 GHz
619     lambda(    3)=  0.1412   gamma=   27.90 GHz
620     Gaussian Broadening:   0.030 Ry, ngauss=   0
621     DOS =  2.396029 states/spin/Ry/Unit Cell at Ef=  8.311297 eV
622     lambda(    1)=  0.0860   gamma=    3.88 GHz
623     lambda(    2)=  0.0829   gamma=    3.74 GHz
624     lambda(    3)=  0.1501   gamma=   30.49 GHz
625     Gaussian Broadening:   0.035 Ry, ngauss=   0
626     DOS =  2.455226 states/spin/Ry/Unit Cell at Ef=  8.305263 eV
627     lambda(    1)=  0.0876   gamma=    4.05 GHz
628     lambda(    2)=  0.0860   gamma=    3.97 GHz
629     lambda(    3)=  0.1550   gamma=   32.26 GHz
630     Gaussian Broadening:   0.040 Ry, ngauss=   0
631     DOS =  2.507873 states/spin/Ry/Unit Cell at Ef=  8.299956 eV
632     lambda(    1)=  0.0888   gamma=    4.19 GHz
633     lambda(    2)=  0.0884   gamma=    4.17 GHz
634     lambda(    3)=  0.1582   gamma=   33.65 GHz
635     Gaussian Broadening:   0.045 Ry, ngauss=   0
636     DOS =  2.552966 states/spin/Ry/Unit Cell at Ef=  8.295412 eV
637     lambda(    1)=  0.0898   gamma=    4.31 GHz
638     lambda(    2)=  0.0903   gamma=    4.34 GHz
639     lambda(    3)=  0.1608   gamma=   34.80 GHz
640     Gaussian Broadening:   0.050 Ry, ngauss=   0
641     DOS =  2.589582 states/spin/Ry/Unit Cell at Ef=  8.291554 eV
642     lambda(    1)=  0.0904   gamma=    4.41 GHz
643     lambda(    2)=  0.0916   gamma=    4.46 GHz
644     lambda(    3)=  0.1628   gamma=   35.73 GHz
645
646
647     Number of q in the star =    4
648     List of q in the star:
649          1   0.500000000  -0.500000000   0.500000000
650          2   0.500000000   0.500000000   0.500000000
651          3  -0.500000000   0.500000000   0.500000000
652          4   0.500000000   0.500000000  -0.500000000
653
654     Calculation of q =    0.0000000   0.5000000   0.0000000
655
656     G-vector sticks info
657     --------------------
658     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
659     Sum         121     121     55                  869      869     259
660
661
662     Title:
663     Electron-phonon coefficients for Al
664
665
666     bravais-lattice index     =            2
667     lattice parameter (alat)  =       7.5000  a.u.
668     unit-cell volume          =     105.4688 (a.u.)^3
669     number of atoms/cell      =            1
670     number of atomic types    =            1
671     number of electrons       =         3.00
672     number of Kohn-Sham states=            6
673     kinetic-energy cutoff     =      15.0000  Ry
674     charge density cutoff     =      60.0000  Ry
675     Exchange-correlation= PZ
676                           (   1   1   0   0   0   0   0)
677
678     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
679     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
680
681     crystal axes: (cart. coord. in units of alat)
682               a(1) = (  -0.500000   0.000000   0.500000 )
683               a(2) = (   0.000000   0.500000   0.500000 )
684               a(3) = (  -0.500000   0.500000   0.000000 )
685
686     reciprocal axes: (cart. coord. in units 2 pi/alat)
687               b(1) = ( -1.000000 -1.000000  1.000000 )
688               b(2) = (  1.000000  1.000000  1.000000 )
689               b(3) = ( -1.000000  1.000000 -1.000000 )
690
691
692     PseudoPot. # 1 for Al read from file:
693     ./Al.pz-vbc.UPF
694     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
695     Pseudo is Norm-conserving, Zval =  3.0
696     Generated by new atomic code, or converted to UPF format
697     Using radial grid of  171 points,  2 beta functions with:
698                l(1) =   0
699                l(2) =   1
700
701     atomic species   valence    mass     pseudopotential
702        Al             3.00    26.98000     Al( 1.00)
703
704     48 Sym. Ops., with inversion, found
705
706
707
708   Cartesian axes
709
710     site n.     atom                  positions (alat units)
711         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
712
713     number of k points=   200  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
714
715     Number of k-points >= 100: set verbosity='high' to print them.
716
717     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)
718
719     Estimated max dynamical RAM per process >       0.53 MB
720
721     The potential is recalculated from file :
722     ./_ph0/aluminum.q_4/aluminum.save/charge-density
723
724     Starting wfcs are    4 atomic +    2 random wfcs
725
726     Band Structure Calculation
727     Davidson diagonalization with overlap
728
729     ethr =  3.33E-10,  avg # of iterations = 13.3
730
731     total cpu time spent up to now is        5.3 secs
732
733     End of band structure calculation
734
735     Number of k-points >= 100: set verbosity='high' to print the bands.
736
737     the Fermi energy is     8.1776 ev
738
739     Writing output data file ./_ph0/aluminum.q_4/aluminum.save/
740
741     Electron-phonon coefficients for Al
742
743     bravais-lattice index     =            2
744     lattice parameter (alat)  =       7.5000  a.u.
745     unit-cell volume          =     105.4688 (a.u.)^3
746     number of atoms/cell      =            1
747     number of atomic types    =            1
748     kinetic-energy cut-off    =      15.0000  Ry
749     charge density cut-off    =      60.0000  Ry
750     convergence threshold     =      1.0E-10
751     beta                      =       0.7000
752     number of iterations used =            4
753     Exchange-correlation= PZ
754                           (   1   1   0   0   0   0   0)
755
756
757     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
758     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
759
760     crystal axes: (cart. coord. in units of alat)
761               a(1) = ( -0.5000  0.0000  0.5000 )
762               a(2) = (  0.0000  0.5000  0.5000 )
763               a(3) = ( -0.5000  0.5000  0.0000 )
764
765     reciprocal axes: (cart. coord. in units 2 pi/alat)
766               b(1) = ( -1.0000 -1.0000  1.0000 )
767               b(2) = (  1.0000  1.0000  1.0000 )
768               b(3) = ( -1.0000  1.0000 -1.0000 )
769
770
771     Atoms inside the unit cell:
772
773     Cartesian axes
774
775     site n.  atom      mass           positions (alat units)
776        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
777
778     Computing dynamical matrix for
779                    q = (   0.0000000   0.5000000   0.0000000 )
780
781      8 Sym.Ops. (no q -> -q+G )
782
783
784     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)
785
786     number of k points=   200  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
787
788     PseudoPot. # 1 for Al read from file:
789     ./Al.pz-vbc.UPF
790     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
791     Pseudo is Norm-conserving, Zval =  3.0
792     Generated by new atomic code, or converted to UPF format
793     Using radial grid of  171 points,  2 beta functions with:
794                l(1) =   0
795                l(2) =   1
796
797     Mode symmetry, C_4v (4mm)  point group:
798
799
800     Atomic displacements:
801     There are   2 irreducible representations
802
803     Representation     1      1 modes -A_1  G_1 D_1  To be done
804
805     Representation     2      2 modes -E    G_5 D_5  To be done
806
807
808     PHONON       :      9.16s CPU      9.42s WALL
809
810     Reading dVscf from file aldv
811     Reading dynamics matrix from file al.dyn4
812
813     Diagonalizing the dynamical matrix
814
815     q = (    0.000000000   0.500000000   0.000000000 )
816
817 **************************************************************************
818     freq (    1) =       4.200502 [THz] =     140.113680 [cm-1]
819     freq (    2) =       4.200502 [THz] =     140.113680 [cm-1]
820     freq (    3) =       6.475071 [THz] =     215.985116 [cm-1]
821 **************************************************************************
822     electron-phonon interaction  ...
823
824     Gaussian Broadening:   0.005 Ry, ngauss=   0
825     DOS =  1.339210 states/spin/Ry/Unit Cell at Ef=  8.321794 eV
826     lambda(    1)=  0.0004   gamma=    0.01 GHz
827     lambda(    2)=  0.0004   gamma=    0.01 GHz
828     lambda(    3)=  0.0021   gamma=    0.11 GHz
829     Gaussian Broadening:   0.010 Ry, ngauss=   0
830     DOS =  1.881761 states/spin/Ry/Unit Cell at Ef=  8.327154 eV
831     lambda(    1)=  0.0592   gamma=    1.88 GHz
832     lambda(    2)=  0.0592   gamma=    1.88 GHz
833     lambda(    3)=  0.0611   gamma=    4.60 GHz
834     Gaussian Broadening:   0.015 Ry, ngauss=   0
835     DOS =  2.123229 states/spin/Ry/Unit Cell at Ef=  8.328622 eV
836     lambda(    1)=  0.1026   gamma=    3.67 GHz
837     lambda(    2)=  0.1026   gamma=    3.67 GHz
838     lambda(    3)=  0.0896   gamma=    7.62 GHz
839     Gaussian Broadening:   0.020 Ry, ngauss=   0
840     DOS =  2.249739 states/spin/Ry/Unit Cell at Ef=  8.324320 eV
841     lambda(    1)=  0.1110   gamma=    4.21 GHz
842     lambda(    2)=  0.1110   gamma=    4.21 GHz
843     lambda(    3)=  0.1116   gamma=   10.05 GHz
844     Gaussian Broadening:   0.025 Ry, ngauss=   0
845     DOS =  2.329803 states/spin/Ry/Unit Cell at Ef=  8.317862 eV
846     lambda(    1)=  0.1149   gamma=    4.51 GHz
847     lambda(    2)=  0.1149   gamma=    4.51 GHz
848     lambda(    3)=  0.1428   gamma=   13.32 GHz
849     Gaussian Broadening:   0.030 Ry, ngauss=   0
850     DOS =  2.396029 states/spin/Ry/Unit Cell at Ef=  8.311297 eV
851     lambda(    1)=  0.1209   gamma=    4.88 GHz
852     lambda(    2)=  0.1209   gamma=    4.88 GHz
853     lambda(    3)=  0.1730   gamma=   16.60 GHz
854     Gaussian Broadening:   0.035 Ry, ngauss=   0
855     DOS =  2.455226 states/spin/Ry/Unit Cell at Ef=  8.305263 eV
856     lambda(    1)=  0.1285   gamma=    5.32 GHz
857     lambda(    2)=  0.1285   gamma=    5.32 GHz
858     lambda(    3)=  0.1968   gamma=   19.34 GHz
859     Gaussian Broadening:   0.040 Ry, ngauss=   0
860     DOS =  2.507873 states/spin/Ry/Unit Cell at Ef=  8.299956 eV
861     lambda(    1)=  0.1365   gamma=    5.77 GHz
862     lambda(    2)=  0.1365   gamma=    5.77 GHz
863     lambda(    3)=  0.2146   gamma=   21.55 GHz
864     Gaussian Broadening:   0.045 Ry, ngauss=   0
865     DOS =  2.552966 states/spin/Ry/Unit Cell at Ef=  8.295412 eV
866     lambda(    1)=  0.1438   gamma=    6.18 GHz
867     lambda(    2)=  0.1438   gamma=    6.18 GHz
868     lambda(    3)=  0.2282   gamma=   23.33 GHz
869     Gaussian Broadening:   0.050 Ry, ngauss=   0
870     DOS =  2.589582 states/spin/Ry/Unit Cell at Ef=  8.291554 eV
871     lambda(    1)=  0.1498   gamma=    6.54 GHz
872     lambda(    2)=  0.1498   gamma=    6.54 GHz
873     lambda(    3)=  0.2386   gamma=   24.74 GHz
874
875
876     Number of q in the star =    6
877     List of q in the star:
878          1   0.000000000   0.500000000   0.000000000
879          2   0.000000000  -0.500000000   0.000000000
880          3   0.500000000   0.000000000   0.000000000
881          4   0.000000000   0.000000000   0.500000000
882          5   0.000000000   0.000000000  -0.500000000
883          6  -0.500000000   0.000000000   0.000000000
884
885     Calculation of q =    0.7500000  -0.2500000   0.7500000
886
887     G-vector sticks info
888     --------------------
889     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
890     Sum         121     121     61                  869      869     339
891
892
893     Title:
894     Electron-phonon coefficients for Al
895
896
897     bravais-lattice index     =            2
898     lattice parameter (alat)  =       7.5000  a.u.
899     unit-cell volume          =     105.4688 (a.u.)^3
900     number of atoms/cell      =            1
901     number of atomic types    =            1
902     number of electrons       =         3.00
903     number of Kohn-Sham states=            6
904     kinetic-energy cutoff     =      15.0000  Ry
905     charge density cutoff     =      60.0000  Ry
906     Exchange-correlation= PZ
907                           (   1   1   0   0   0   0   0)
908
909     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
910     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
911
912     crystal axes: (cart. coord. in units of alat)
913               a(1) = (  -0.500000   0.000000   0.500000 )
914               a(2) = (   0.000000   0.500000   0.500000 )
915               a(3) = (  -0.500000   0.500000   0.000000 )
916
917     reciprocal axes: (cart. coord. in units 2 pi/alat)
918               b(1) = ( -1.000000 -1.000000  1.000000 )
919               b(2) = (  1.000000  1.000000  1.000000 )
920               b(3) = ( -1.000000  1.000000 -1.000000 )
921
922
923     PseudoPot. # 1 for Al read from file:
924     ./Al.pz-vbc.UPF
925     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
926     Pseudo is Norm-conserving, Zval =  3.0
927     Generated by new atomic code, or converted to UPF format
928     Using radial grid of  171 points,  2 beta functions with:
929                l(1) =   0
930                l(2) =   1
931
932     atomic species   valence    mass     pseudopotential
933        Al             3.00    26.98000     Al( 1.00)
934
935     48 Sym. Ops., with inversion, found
936
937
938
939   Cartesian axes
940
941     site n.     atom                  positions (alat units)
942         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
943
944     number of k points=   576  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
945
946     Number of k-points >= 100: set verbosity='high' to print them.
947
948     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)
949
950     Estimated max dynamical RAM per process >       0.53 MB
951
952     The potential is recalculated from file :
953     ./_ph0/aluminum.q_5/aluminum.save/charge-density
954
955     Starting wfcs are    4 atomic +    2 random wfcs
956
957     Band Structure Calculation
958     Davidson diagonalization with overlap
959
960     ethr =  3.33E-10,  avg # of iterations = 13.4
961
962     total cpu time spent up to now is       10.5 secs
963
964     End of band structure calculation
965
966     Number of k-points >= 100: set verbosity='high' to print the bands.
967
968     the Fermi energy is     8.1776 ev
969
970     Writing output data file ./_ph0/aluminum.q_5/aluminum.save/
971
972     Electron-phonon coefficients for Al
973
974     bravais-lattice index     =            2
975     lattice parameter (alat)  =       7.5000  a.u.
976     unit-cell volume          =     105.4688 (a.u.)^3
977     number of atoms/cell      =            1
978     number of atomic types    =            1
979     kinetic-energy cut-off    =      15.0000  Ry
980     charge density cut-off    =      60.0000  Ry
981     convergence threshold     =      1.0E-10
982     beta                      =       0.7000
983     number of iterations used =            4
984     Exchange-correlation= PZ
985                           (   1   1   0   0   0   0   0)
986
987
988     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
989     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
990
991     crystal axes: (cart. coord. in units of alat)
992               a(1) = ( -0.5000  0.0000  0.5000 )
993               a(2) = (  0.0000  0.5000  0.5000 )
994               a(3) = ( -0.5000  0.5000  0.0000 )
995
996     reciprocal axes: (cart. coord. in units 2 pi/alat)
997               b(1) = ( -1.0000 -1.0000  1.0000 )
998               b(2) = (  1.0000  1.0000  1.0000 )
999               b(3) = ( -1.0000  1.0000 -1.0000 )
1000
1001
1002     Atoms inside the unit cell:
1003
1004     Cartesian axes
1005
1006     site n.  atom      mass           positions (alat units)
1007        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
1008
1009     Computing dynamical matrix for
1010                    q = (   0.7500000  -0.2500000   0.7500000 )
1011
1012      2 Sym.Ops. (no q -> -q+G )
1013
1014
1015     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)
1016
1017     number of k points=   576  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
1018
1019     PseudoPot. # 1 for Al read from file:
1020     ./Al.pz-vbc.UPF
1021     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
1022     Pseudo is Norm-conserving, Zval =  3.0
1023     Generated by new atomic code, or converted to UPF format
1024     Using radial grid of  171 points,  2 beta functions with:
1025                l(1) =   0
1026                l(2) =   1
1027
1028     Mode symmetry, C_s (m)     point group:
1029
1030
1031     Atomic displacements:
1032     There are   3 irreducible representations
1033
1034     Representation     1      1 modes -A'  To be done
1035
1036     Representation     2      1 modes -A'  To be done
1037
1038     Representation     3      1 modes -A''  To be done
1039
1040
1041     PHONON       :     15.67s CPU     16.14s WALL
1042
1043     Reading dVscf from file aldv
1044     Reading dynamics matrix from file al.dyn5
1045
1046     Diagonalizing the dynamical matrix
1047
1048     q = (    0.750000000  -0.250000000   0.750000000 )
1049
1050 **************************************************************************
1051     freq (    1) =       5.392366 [THz] =     179.869983 [cm-1]
1052     freq (    2) =       6.718298 [THz] =     224.098299 [cm-1]
1053     freq (    3) =       8.795520 [THz] =     293.386982 [cm-1]
1054 **************************************************************************
1055     electron-phonon interaction  ...
1056
1057     Gaussian Broadening:   0.005 Ry, ngauss=   0
1058     DOS =  1.339210 states/spin/Ry/Unit Cell at Ef=  8.321794 eV
1059     lambda(    1)=  0.0085   gamma=    0.32 GHz
1060     lambda(    2)=  0.0210   gamma=    1.21 GHz
1061     lambda(    3)=  0.0283   gamma=    2.80 GHz
1062     Gaussian Broadening:   0.010 Ry, ngauss=   0
1063     DOS =  1.881761 states/spin/Ry/Unit Cell at Ef=  8.327154 eV
1064     lambda(    1)=  0.0619   gamma=    3.23 GHz
1065     lambda(    2)=  0.1348   gamma=   10.93 GHz
1066     lambda(    3)=  0.2010   gamma=   27.94 GHz
1067     Gaussian Broadening:   0.015 Ry, ngauss=   0
1068     DOS =  2.123229 states/spin/Ry/Unit Cell at Ef=  8.328622 eV
1069     lambda(    1)=  0.0789   gamma=    4.65 GHz
1070     lambda(    2)=  0.1335   gamma=   12.22 GHz
1071     lambda(    3)=  0.2252   gamma=   35.33 GHz
1072     Gaussian Broadening:   0.020 Ry, ngauss=   0
1073     DOS =  2.249739 states/spin/Ry/Unit Cell at Ef=  8.324320 eV
1074     lambda(    1)=  0.0855   gamma=    5.34 GHz
1075     lambda(    2)=  0.1171   gamma=   11.35 GHz
1076     lambda(    3)=  0.2246   gamma=   37.33 GHz
1077     Gaussian Broadening:   0.025 Ry, ngauss=   0
1078     DOS =  2.329803 states/spin/Ry/Unit Cell at Ef=  8.317862 eV
1079     lambda(    1)=  0.0864   gamma=    5.59 GHz
1080     lambda(    2)=  0.1046   gamma=   10.50 GHz
1081     lambda(    3)=  0.2162   gamma=   37.21 GHz
1082     Gaussian Broadening:   0.030 Ry, ngauss=   0
1083     DOS =  2.396029 states/spin/Ry/Unit Cell at Ef=  8.311297 eV
1084     lambda(    1)=  0.0867   gamma=    5.77 GHz
1085     lambda(    2)=  0.0976   gamma=   10.08 GHz
1086     lambda(    3)=  0.2084   gamma=   36.88 GHz
1087     Gaussian Broadening:   0.035 Ry, ngauss=   0
1088     DOS =  2.455226 states/spin/Ry/Unit Cell at Ef=  8.305263 eV
1089     lambda(    1)=  0.0876   gamma=    5.97 GHz
1090     lambda(    2)=  0.0945   gamma=   10.00 GHz
1091     lambda(    3)=  0.2035   gamma=   36.92 GHz
1092     Gaussian Broadening:   0.040 Ry, ngauss=   0
1093     DOS =  2.507873 states/spin/Ry/Unit Cell at Ef=  8.299956 eV
1094     lambda(    1)=  0.0889   gamma=    6.19 GHz
1095     lambda(    2)=  0.0938   gamma=   10.14 GHz
1096     lambda(    3)=  0.2015   gamma=   37.33 GHz
1097     Gaussian Broadening:   0.045 Ry, ngauss=   0
1098     DOS =  2.552966 states/spin/Ry/Unit Cell at Ef=  8.295412 eV
1099     lambda(    1)=  0.0904   gamma=    6.41 GHz
1100     lambda(    2)=  0.0943   gamma=   10.38 GHz
1101     lambda(    3)=  0.2014   gamma=   37.98 GHz
1102     Gaussian Broadening:   0.050 Ry, ngauss=   0
1103     DOS =  2.589582 states/spin/Ry/Unit Cell at Ef=  8.291554 eV
1104     lambda(    1)=  0.0918   gamma=    6.60 GHz
1105     lambda(    2)=  0.0955   gamma=   10.66 GHz
1106     lambda(    3)=  0.2023   gamma=   38.70 GHz
1107
1108
1109     Number of q in the star =   24
1110     List of q in the star:
1111          1   0.750000000  -0.250000000   0.750000000
1112          2   0.750000000  -0.250000000  -0.750000000
1113          3  -0.750000000  -0.250000000  -0.750000000
1114          4  -0.750000000  -0.250000000   0.750000000
1115          5  -0.750000000   0.250000000  -0.750000000
1116          6  -0.250000000   0.750000000  -0.750000000
1117          7  -0.750000000   0.750000000  -0.250000000
1118          8   0.750000000   0.250000000   0.750000000
1119          9  -0.750000000   0.250000000   0.750000000
1120         10   0.750000000   0.250000000  -0.750000000
1121         11  -0.750000000   0.750000000   0.250000000
1122         12  -0.250000000   0.750000000   0.750000000
1123         13   0.250000000   0.750000000  -0.750000000
1124         14  -0.250000000  -0.750000000  -0.750000000
1125         15   0.750000000   0.750000000  -0.250000000
1126         16   0.750000000  -0.750000000   0.250000000
1127         17  -0.750000000  -0.750000000  -0.250000000
1128         18   0.250000000  -0.750000000   0.750000000
1129         19  -0.750000000  -0.750000000   0.250000000
1130         20   0.250000000   0.750000000   0.750000000
1131         21  -0.250000000  -0.750000000   0.750000000
1132         22   0.750000000   0.750000000   0.250000000
1133         23   0.250000000  -0.750000000  -0.750000000
1134         24   0.750000000  -0.750000000  -0.250000000
1135
1136     Calculation of q =    0.5000000   0.0000000   0.5000000
1137
1138     G-vector sticks info
1139     --------------------
1140     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
1141     Sum         121     121     61                  869      869     307
1142
1143
1144     Title:
1145     Electron-phonon coefficients for Al
1146
1147
1148     bravais-lattice index     =            2
1149     lattice parameter (alat)  =       7.5000  a.u.
1150     unit-cell volume          =     105.4688 (a.u.)^3
1151     number of atoms/cell      =            1
1152     number of atomic types    =            1
1153     number of electrons       =         3.00
1154     number of Kohn-Sham states=            6
1155     kinetic-energy cutoff     =      15.0000  Ry
1156     charge density cutoff     =      60.0000  Ry
1157     Exchange-correlation= PZ
1158                           (   1   1   0   0   0   0   0)
1159
1160     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
1161     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
1162
1163     crystal axes: (cart. coord. in units of alat)
1164               a(1) = (  -0.500000   0.000000   0.500000 )
1165               a(2) = (   0.000000   0.500000   0.500000 )
1166               a(3) = (  -0.500000   0.500000   0.000000 )
1167
1168     reciprocal axes: (cart. coord. in units 2 pi/alat)
1169               b(1) = ( -1.000000 -1.000000  1.000000 )
1170               b(2) = (  1.000000  1.000000  1.000000 )
1171               b(3) = ( -1.000000  1.000000 -1.000000 )
1172
1173
1174     PseudoPot. # 1 for Al read from file:
1175     ./Al.pz-vbc.UPF
1176     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
1177     Pseudo is Norm-conserving, Zval =  3.0
1178     Generated by new atomic code, or converted to UPF format
1179     Using radial grid of  171 points,  2 beta functions with:
1180                l(1) =   0
1181                l(2) =   1
1182
1183     atomic species   valence    mass     pseudopotential
1184        Al             3.00    26.98000     Al( 1.00)
1185
1186     48 Sym. Ops., with inversion, found
1187
1188
1189
1190   Cartesian axes
1191
1192     site n.     atom                  positions (alat units)
1193         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
1194
1195     number of k points=   328  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
1196
1197     Number of k-points >= 100: set verbosity='high' to print them.
1198
1199     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)
1200
1201     Estimated max dynamical RAM per process >       0.53 MB
1202
1203     The potential is recalculated from file :
1204     ./_ph0/aluminum.q_6/aluminum.save/charge-density
1205
1206     Starting wfcs are    4 atomic +    2 random wfcs
1207
1208     Band Structure Calculation
1209     Davidson diagonalization with overlap
1210
1211     ethr =  3.33E-10,  avg # of iterations = 13.4
1212
1213     total cpu time spent up to now is       13.5 secs
1214
1215     End of band structure calculation
1216
1217     Number of k-points >= 100: set verbosity='high' to print the bands.
1218
1219     the Fermi energy is     8.1776 ev
1220
1221     Writing output data file ./_ph0/aluminum.q_6/aluminum.save/
1222
1223     Electron-phonon coefficients for Al
1224
1225     bravais-lattice index     =            2
1226     lattice parameter (alat)  =       7.5000  a.u.
1227     unit-cell volume          =     105.4688 (a.u.)^3
1228     number of atoms/cell      =            1
1229     number of atomic types    =            1
1230     kinetic-energy cut-off    =      15.0000  Ry
1231     charge density cut-off    =      60.0000  Ry
1232     convergence threshold     =      1.0E-10
1233     beta                      =       0.7000
1234     number of iterations used =            4
1235     Exchange-correlation= PZ
1236                           (   1   1   0   0   0   0   0)
1237
1238
1239     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
1240     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
1241
1242     crystal axes: (cart. coord. in units of alat)
1243               a(1) = ( -0.5000  0.0000  0.5000 )
1244               a(2) = (  0.0000  0.5000  0.5000 )
1245               a(3) = ( -0.5000  0.5000  0.0000 )
1246
1247     reciprocal axes: (cart. coord. in units 2 pi/alat)
1248               b(1) = ( -1.0000 -1.0000  1.0000 )
1249               b(2) = (  1.0000  1.0000  1.0000 )
1250               b(3) = ( -1.0000  1.0000 -1.0000 )
1251
1252
1253     Atoms inside the unit cell:
1254
1255     Cartesian axes
1256
1257     site n.  atom      mass           positions (alat units)
1258        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
1259
1260     Computing dynamical matrix for
1261                    q = (   0.5000000   0.0000000   0.5000000 )
1262
1263      4 Sym.Ops. (no q -> -q+G )
1264
1265
1266     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)
1267
1268     number of k points=   328  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
1269
1270     PseudoPot. # 1 for Al read from file:
1271     ./Al.pz-vbc.UPF
1272     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
1273     Pseudo is Norm-conserving, Zval =  3.0
1274     Generated by new atomic code, or converted to UPF format
1275     Using radial grid of  171 points,  2 beta functions with:
1276                l(1) =   0
1277                l(2) =   1
1278
1279     Mode symmetry, C_2v (mm2)  point group:
1280
1281
1282     Atomic displacements:
1283     There are   3 irreducible representations
1284
1285     Representation     1      1 modes -A_1  D_1  S_1  To be done
1286
1287     Representation     2      1 modes -B_1  D_3  S_3  To be done
1288
1289     Representation     3      1 modes -B_2  D_4  S_4  To be done
1290
1291
1292     PHONON       :     21.09s CPU     21.71s WALL
1293
1294     Reading dVscf from file aldv
1295     Reading dynamics matrix from file al.dyn6
1296
1297     Diagonalizing the dynamical matrix
1298
1299     q = (    0.500000000   0.000000000   0.500000000 )
1300
1301 **************************************************************************
1302     freq (    1) =       4.864117 [THz] =     162.249465 [cm-1]
1303     freq (    2) =       6.528764 [THz] =     217.776128 [cm-1]
1304     freq (    3) =       8.467440 [THz] =     282.443411 [cm-1]
1305 **************************************************************************
1306     electron-phonon interaction  ...
1307
1308     Gaussian Broadening:   0.005 Ry, ngauss=   0
1309     DOS =  1.339210 states/spin/Ry/Unit Cell at Ef=  8.321794 eV
1310     lambda(    1)=  0.0231   gamma=    0.70 GHz
1311     lambda(    2)=  0.0561   gamma=    3.06 GHz
1312     lambda(    3)=  1.3275   gamma=  121.72 GHz
1313     Gaussian Broadening:   0.010 Ry, ngauss=   0
1314     DOS =  1.881761 states/spin/Ry/Unit Cell at Ef=  8.327154 eV
1315     lambda(    1)=  0.0651   gamma=    2.77 GHz
1316     lambda(    2)=  0.0805   gamma=    6.17 GHz
1317     lambda(    3)=  0.8798   gamma=  113.35 GHz
1318     Gaussian Broadening:   0.015 Ry, ngauss=   0
1319     DOS =  2.123229 states/spin/Ry/Unit Cell at Ef=  8.328622 eV
1320     lambda(    1)=  0.0534   gamma=    2.56 GHz
1321     lambda(    2)=  0.1119   gamma=    9.67 GHz
1322     lambda(    3)=  0.5477   gamma=   79.62 GHz
1323     Gaussian Broadening:   0.020 Ry, ngauss=   0
1324     DOS =  2.249739 states/spin/Ry/Unit Cell at Ef=  8.324320 eV
1325     lambda(    1)=  0.0426   gamma=    2.17 GHz
1326     lambda(    2)=  0.1258   gamma=   11.52 GHz
1327     lambda(    3)=  0.3882   gamma=   59.80 GHz
1328     Gaussian Broadening:   0.025 Ry, ngauss=   0
1329     DOS =  2.329803 states/spin/Ry/Unit Cell at Ef=  8.317862 eV
1330     lambda(    1)=  0.0364   gamma=    1.91 GHz
1331     lambda(    2)=  0.1254   gamma=   11.90 GHz
1332     lambda(    3)=  0.3071   gamma=   48.99 GHz
1333     Gaussian Broadening:   0.030 Ry, ngauss=   0
1334     DOS =  2.396029 states/spin/Ry/Unit Cell at Ef=  8.311297 eV
1335     lambda(    1)=  0.0336   gamma=    1.82 GHz
1336     lambda(    2)=  0.1248   gamma=   12.17 GHz
1337     lambda(    3)=  0.2649   gamma=   43.46 GHz
1338     Gaussian Broadening:   0.035 Ry, ngauss=   0
1339     DOS =  2.455226 states/spin/Ry/Unit Cell at Ef=  8.305263 eV
1340     lambda(    1)=  0.0326   gamma=    1.81 GHz
1341     lambda(    2)=  0.1264   gamma=   12.63 GHz
1342     lambda(    3)=  0.2426   gamma=   40.79 GHz
1343     Gaussian Broadening:   0.040 Ry, ngauss=   0
1344     DOS =  2.507873 states/spin/Ry/Unit Cell at Ef=  8.299956 eV
1345     lambda(    1)=  0.0325   gamma=    1.84 GHz
1346     lambda(    2)=  0.1291   gamma=   13.18 GHz
1347     lambda(    3)=  0.2302   gamma=   39.53 GHz
1348     Gaussian Broadening:   0.045 Ry, ngauss=   0
1349     DOS =  2.552966 states/spin/Ry/Unit Cell at Ef=  8.295412 eV
1350     lambda(    1)=  0.0328   gamma=    1.89 GHz
1351     lambda(    2)=  0.1319   gamma=   13.71 GHz
1352     lambda(    3)=  0.2225   gamma=   38.89 GHz
1353     Gaussian Broadening:   0.050 Ry, ngauss=   0
1354     DOS =  2.589582 states/spin/Ry/Unit Cell at Ef=  8.291554 eV
1355     lambda(    1)=  0.0332   gamma=    1.94 GHz
1356     lambda(    2)=  0.1343   gamma=   14.15 GHz
1357     lambda(    3)=  0.2170   gamma=   38.48 GHz
1358
1359
1360     Number of q in the star =   12
1361     List of q in the star:
1362          1   0.500000000   0.000000000   0.500000000
1363          2  -0.500000000   0.000000000   0.500000000
1364          3  -0.500000000   0.000000000  -0.500000000
1365          4   0.500000000   0.000000000  -0.500000000
1366          5   0.000000000   0.500000000  -0.500000000
1367          6  -0.500000000   0.500000000   0.000000000
1368          7   0.000000000   0.500000000   0.500000000
1369          8   0.000000000  -0.500000000  -0.500000000
1370          9   0.500000000   0.500000000   0.000000000
1371         10   0.500000000  -0.500000000   0.000000000
1372         11  -0.500000000  -0.500000000   0.000000000
1373         12   0.000000000  -0.500000000   0.500000000
1374
1375     Calculation of q =    0.0000000  -1.0000000   0.0000000
1376
1377     G-vector sticks info
1378     --------------------
1379     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
1380     Sum         121     121     61                  869      869     331
1381
1382
1383     Title:
1384     Electron-phonon coefficients for Al
1385
1386
1387     bravais-lattice index     =            2
1388     lattice parameter (alat)  =       7.5000  a.u.
1389     unit-cell volume          =     105.4688 (a.u.)^3
1390     number of atoms/cell      =            1
1391     number of atomic types    =            1
1392     number of electrons       =         3.00
1393     number of Kohn-Sham states=            6
1394     kinetic-energy cutoff     =      15.0000  Ry
1395     charge density cutoff     =      60.0000  Ry
1396     Exchange-correlation= PZ
1397                           (   1   1   0   0   0   0   0)
1398
1399     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
1400     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
1401
1402     crystal axes: (cart. coord. in units of alat)
1403               a(1) = (  -0.500000   0.000000   0.500000 )
1404               a(2) = (   0.000000   0.500000   0.500000 )
1405               a(3) = (  -0.500000   0.500000   0.000000 )
1406
1407     reciprocal axes: (cart. coord. in units 2 pi/alat)
1408               b(1) = ( -1.000000 -1.000000  1.000000 )
1409               b(2) = (  1.000000  1.000000  1.000000 )
1410               b(3) = ( -1.000000  1.000000 -1.000000 )
1411
1412
1413     PseudoPot. # 1 for Al read from file:
1414     ./Al.pz-vbc.UPF
1415     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
1416     Pseudo is Norm-conserving, Zval =  3.0
1417     Generated by new atomic code, or converted to UPF format
1418     Using radial grid of  171 points,  2 beta functions with:
1419                l(1) =   0
1420                l(2) =   1
1421
1422     atomic species   valence    mass     pseudopotential
1423        Al             3.00    26.98000     Al( 1.00)
1424
1425     48 Sym. Ops., with inversion, found
1426
1427
1428
1429   Cartesian axes
1430
1431     site n.     atom                  positions (alat units)
1432         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
1433
1434     number of k points=   118  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
1435
1436     Number of k-points >= 100: set verbosity='high' to print them.
1437
1438     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)
1439
1440     Estimated max dynamical RAM per process >       0.53 MB
1441
1442     The potential is recalculated from file :
1443     ./_ph0/aluminum.q_7/aluminum.save/charge-density
1444
1445     Starting wfcs are    4 atomic +    2 random wfcs
1446
1447     Band Structure Calculation
1448     Davidson diagonalization with overlap
1449
1450     ethr =  3.33E-10,  avg # of iterations = 13.2
1451
1452     total cpu time spent up to now is       14.6 secs
1453
1454     End of band structure calculation
1455
1456     Number of k-points >= 100: set verbosity='high' to print the bands.
1457
1458     the Fermi energy is     8.1776 ev
1459
1460     Writing output data file ./_ph0/aluminum.q_7/aluminum.save/
1461
1462     Electron-phonon coefficients for Al
1463
1464     bravais-lattice index     =            2
1465     lattice parameter (alat)  =       7.5000  a.u.
1466     unit-cell volume          =     105.4688 (a.u.)^3
1467     number of atoms/cell      =            1
1468     number of atomic types    =            1
1469     kinetic-energy cut-off    =      15.0000  Ry
1470     charge density cut-off    =      60.0000  Ry
1471     convergence threshold     =      1.0E-10
1472     beta                      =       0.7000
1473     number of iterations used =            4
1474     Exchange-correlation= PZ
1475                           (   1   1   0   0   0   0   0)
1476
1477
1478     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
1479     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
1480
1481     crystal axes: (cart. coord. in units of alat)
1482               a(1) = ( -0.5000  0.0000  0.5000 )
1483               a(2) = (  0.0000  0.5000  0.5000 )
1484               a(3) = ( -0.5000  0.5000  0.0000 )
1485
1486     reciprocal axes: (cart. coord. in units 2 pi/alat)
1487               b(1) = ( -1.0000 -1.0000  1.0000 )
1488               b(2) = (  1.0000  1.0000  1.0000 )
1489               b(3) = ( -1.0000  1.0000 -1.0000 )
1490
1491
1492     Atoms inside the unit cell:
1493
1494     Cartesian axes
1495
1496     site n.  atom      mass           positions (alat units)
1497        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
1498
1499     Computing dynamical matrix for
1500                    q = (   0.0000000  -1.0000000   0.0000000 )
1501
1502     17 Sym.Ops. (with q -> -q+G )
1503
1504
1505     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)
1506
1507     number of k points=   118  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
1508
1509     PseudoPot. # 1 for Al read from file:
1510     ./Al.pz-vbc.UPF
1511     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
1512     Pseudo is Norm-conserving, Zval =  3.0
1513     Generated by new atomic code, or converted to UPF format
1514     Using radial grid of  171 points,  2 beta functions with:
1515                l(1) =   0
1516                l(2) =   1
1517
1518     Mode symmetry, D_4h(4/mmm) point group:
1519
1520
1521     Atomic displacements:
1522     There are   2 irreducible representations
1523
1524     Representation     1      1 modes -A_2u X_4' M_4'  To be done
1525
1526     Representation     2      2 modes -E_u  X_5' M_5'  To be done
1527
1528
1529     PHONON       :     23.91s CPU     24.60s WALL
1530
1531     Reading dVscf from file aldv
1532     Reading dynamics matrix from file al.dyn7
1533
1534     Diagonalizing the dynamical matrix
1535
1536     q = (    0.000000000  -1.000000000   0.000000000 )
1537
1538 **************************************************************************
1539     freq (    1) =       6.062807 [THz] =     202.233476 [cm-1]
1540     freq (    2) =       6.062807 [THz] =     202.233476 [cm-1]
1541     freq (    3) =       9.881161 [THz] =     329.600048 [cm-1]
1542 **************************************************************************
1543     electron-phonon interaction  ...
1544
1545     Gaussian Broadening:   0.005 Ry, ngauss=   0
1546     DOS =  1.339210 states/spin/Ry/Unit Cell at Ef=  8.321794 eV
1547     lambda(    1)=  0.0244   gamma=    1.15 GHz
1548     lambda(    2)=  0.0244   gamma=    1.15 GHz
1549     lambda(    3)=  0.0002   gamma=    0.02 GHz
1550     Gaussian Broadening:   0.010 Ry, ngauss=   0
1551     DOS =  1.881761 states/spin/Ry/Unit Cell at Ef=  8.327154 eV
1552     lambda(    1)=  0.1841   gamma=   12.16 GHz
1553     lambda(    2)=  0.1841   gamma=   12.16 GHz
1554     lambda(    3)=  0.0906   gamma=   15.89 GHz
1555     Gaussian Broadening:   0.015 Ry, ngauss=   0
1556     DOS =  2.123229 states/spin/Ry/Unit Cell at Ef=  8.328622 eV
1557     lambda(    1)=  0.1730   gamma=   12.89 GHz
1558     lambda(    2)=  0.1728   gamma=   12.88 GHz
1559     lambda(    3)=  0.1863   gamma=   36.88 GHz
1560     Gaussian Broadening:   0.020 Ry, ngauss=   0
1561     DOS =  2.249739 states/spin/Ry/Unit Cell at Ef=  8.324320 eV
1562     lambda(    1)=  0.1524   gamma=   12.03 GHz
1563     lambda(    2)=  0.1518   gamma=   11.99 GHz
1564     lambda(    3)=  0.2008   gamma=   42.11 GHz
1565     Gaussian Broadening:   0.025 Ry, ngauss=   0
1566     DOS =  2.329803 states/spin/Ry/Unit Cell at Ef=  8.317862 eV
1567     lambda(    1)=  0.1402   gamma=   11.47 GHz
1568     lambda(    2)=  0.1392   gamma=   11.38 GHz
1569     lambda(    3)=  0.1846   gamma=   40.11 GHz
1570     Gaussian Broadening:   0.030 Ry, ngauss=   0
1571     DOS =  2.396029 states/spin/Ry/Unit Cell at Ef=  8.311297 eV
1572     lambda(    1)=  0.1319   gamma=   11.09 GHz
1573     lambda(    2)=  0.1306   gamma=   10.98 GHz
1574     lambda(    3)=  0.1656   gamma=   37.00 GHz
1575     Gaussian Broadening:   0.035 Ry, ngauss=   0
1576     DOS =  2.455226 states/spin/Ry/Unit Cell at Ef=  8.305263 eV
1577     lambda(    1)=  0.1255   gamma=   10.81 GHz
1578     lambda(    2)=  0.1241   gamma=   10.69 GHz
1579     lambda(    3)=  0.1526   gamma=   34.93 GHz
1580     Gaussian Broadening:   0.040 Ry, ngauss=   0
1581     DOS =  2.507873 states/spin/Ry/Unit Cell at Ef=  8.299956 eV
1582     lambda(    1)=  0.1206   gamma=   10.62 GHz
1583     lambda(    2)=  0.1191   gamma=   10.48 GHz
1584     lambda(    3)=  0.1459   gamma=   34.11 GHz
1585     Gaussian Broadening:   0.045 Ry, ngauss=   0
1586     DOS =  2.552966 states/spin/Ry/Unit Cell at Ef=  8.295412 eV
1587     lambda(    1)=  0.1171   gamma=   10.49 GHz
1588     lambda(    2)=  0.1155   gamma=   10.35 GHz
1589     lambda(    3)=  0.1431   gamma=   34.07 GHz
1590     Gaussian Broadening:   0.050 Ry, ngauss=   0
1591     DOS =  2.589582 states/spin/Ry/Unit Cell at Ef=  8.291554 eV
1592     lambda(    1)=  0.1147   gamma=   10.43 GHz
1593     lambda(    2)=  0.1130   gamma=   10.27 GHz
1594     lambda(    3)=  0.1425   gamma=   34.40 GHz
1595
1596
1597     Number of q in the star =    3
1598     List of q in the star:
1599          1   0.000000000  -1.000000000   0.000000000
1600          2  -1.000000000   0.000000000   0.000000000
1601          3   0.000000000   0.000000000  -1.000000000
1602
1603     Calculation of q =   -0.5000000  -1.0000000   0.0000000
1604
1605     G-vector sticks info
1606     --------------------
1607     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
1608     Sum         121     121     61                  869      869     331
1609
1610
1611     Title:
1612     Electron-phonon coefficients for Al
1613
1614
1615     bravais-lattice index     =            2
1616     lattice parameter (alat)  =       7.5000  a.u.
1617     unit-cell volume          =     105.4688 (a.u.)^3
1618     number of atoms/cell      =            1
1619     number of atomic types    =            1
1620     number of electrons       =         3.00
1621     number of Kohn-Sham states=            6
1622     kinetic-energy cutoff     =      15.0000  Ry
1623     charge density cutoff     =      60.0000  Ry
1624     Exchange-correlation= PZ
1625                           (   1   1   0   0   0   0   0)
1626
1627     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
1628     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
1629
1630     crystal axes: (cart. coord. in units of alat)
1631               a(1) = (  -0.500000   0.000000   0.500000 )
1632               a(2) = (   0.000000   0.500000   0.500000 )
1633               a(3) = (  -0.500000   0.500000   0.000000 )
1634
1635     reciprocal axes: (cart. coord. in units 2 pi/alat)
1636               b(1) = ( -1.000000 -1.000000  1.000000 )
1637               b(2) = (  1.000000  1.000000  1.000000 )
1638               b(3) = ( -1.000000  1.000000 -1.000000 )
1639
1640
1641     PseudoPot. # 1 for Al read from file:
1642     ./Al.pz-vbc.UPF
1643     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
1644     Pseudo is Norm-conserving, Zval =  3.0
1645     Generated by new atomic code, or converted to UPF format
1646     Using radial grid of  171 points,  2 beta functions with:
1647                l(1) =   0
1648                l(2) =   1
1649
1650     atomic species   valence    mass     pseudopotential
1651        Al             3.00    26.98000     Al( 1.00)
1652
1653     48 Sym. Ops., with inversion, found
1654
1655
1656
1657   Cartesian axes
1658
1659     site n.     atom                  positions (alat units)
1660         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
1661
1662     number of k points=   174  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
1663
1664     Number of k-points >= 100: set verbosity='high' to print them.
1665
1666     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)
1667
1668     Estimated max dynamical RAM per process >       0.53 MB
1669
1670     The potential is recalculated from file :
1671     ./_ph0/aluminum.q_8/aluminum.save/charge-density
1672
1673     Starting wfcs are    4 atomic +    2 random wfcs
1674
1675     Band Structure Calculation
1676     Davidson diagonalization with overlap
1677
1678     ethr =  3.33E-10,  avg # of iterations = 13.3
1679
1680     total cpu time spent up to now is       16.2 secs
1681
1682     End of band structure calculation
1683
1684     Number of k-points >= 100: set verbosity='high' to print the bands.
1685
1686     the Fermi energy is     8.1776 ev
1687
1688     Writing output data file ./_ph0/aluminum.q_8/aluminum.save/
1689
1690     Electron-phonon coefficients for Al
1691
1692     bravais-lattice index     =            2
1693     lattice parameter (alat)  =       7.5000  a.u.
1694     unit-cell volume          =     105.4688 (a.u.)^3
1695     number of atoms/cell      =            1
1696     number of atomic types    =            1
1697     kinetic-energy cut-off    =      15.0000  Ry
1698     charge density cut-off    =      60.0000  Ry
1699     convergence threshold     =      1.0E-10
1700     beta                      =       0.7000
1701     number of iterations used =            4
1702     Exchange-correlation= PZ
1703                           (   1   1   0   0   0   0   0)
1704
1705
1706     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
1707     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
1708
1709     crystal axes: (cart. coord. in units of alat)
1710               a(1) = ( -0.5000  0.0000  0.5000 )
1711               a(2) = (  0.0000  0.5000  0.5000 )
1712               a(3) = ( -0.5000  0.5000  0.0000 )
1713
1714     reciprocal axes: (cart. coord. in units 2 pi/alat)
1715               b(1) = ( -1.0000 -1.0000  1.0000 )
1716               b(2) = (  1.0000  1.0000  1.0000 )
1717               b(3) = ( -1.0000  1.0000 -1.0000 )
1718
1719
1720     Atoms inside the unit cell:
1721
1722     Cartesian axes
1723
1724     site n.  atom      mass           positions (alat units)
1725        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
1726
1727     Computing dynamical matrix for
1728                    q = (  -0.5000000  -1.0000000   0.0000000 )
1729
1730      8 Sym.Ops. (no q -> -q+G )
1731
1732
1733     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)
1734
1735     number of k points=   174  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
1736
1737     PseudoPot. # 1 for Al read from file:
1738     ./Al.pz-vbc.UPF
1739     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
1740     Pseudo is Norm-conserving, Zval =  3.0
1741     Generated by new atomic code, or converted to UPF format
1742     Using radial grid of  171 points,  2 beta functions with:
1743                l(1) =   0
1744                l(2) =   1
1745
1746     Mode symmetry, D_2d (-42m) point group:
1747
1748
1749     Atomic displacements:
1750     There are   2 irreducible representations
1751
1752     Representation     1      1 modes -B_2  X_3  W_2  To be done
1753
1754     Representation     2      2 modes -E    X_5  W_3  To be done
1755
1756
1757     PHONON       :     26.66s CPU     27.42s WALL
1758
1759     Reading dVscf from file aldv
1760     Reading dynamics matrix from file al.dyn8
1761
1762     Diagonalizing the dynamical matrix
1763
1764     q = (   -0.500000000  -1.000000000   0.000000000 )
1765
1766 **************************************************************************
1767     freq (    1) =       6.453902 [THz] =     215.278984 [cm-1]
1768     freq (    2) =       7.608435 [THz] =     253.790089 [cm-1]
1769     freq (    3) =       7.608435 [THz] =     253.790089 [cm-1]
1770 **************************************************************************
1771     electron-phonon interaction  ...
1772
1773     Gaussian Broadening:   0.005 Ry, ngauss=   0
1774     DOS =  1.339210 states/spin/Ry/Unit Cell at Ef=  8.321794 eV
1775     lambda(    1)=  0.0002   gamma=    0.01 GHz
1776     lambda(    2)=  0.0004   gamma=    0.03 GHz
1777     lambda(    3)=  0.0004   gamma=    0.03 GHz
1778     Gaussian Broadening:   0.010 Ry, ngauss=   0
1779     DOS =  1.881761 states/spin/Ry/Unit Cell at Ef=  8.327154 eV
1780     lambda(    1)=  0.0336   gamma=    2.51 GHz
1781     lambda(    2)=  0.0634   gamma=    6.60 GHz
1782     lambda(    3)=  0.0634   gamma=    6.60 GHz
1783     Gaussian Broadening:   0.015 Ry, ngauss=   0
1784     DOS =  2.123229 states/spin/Ry/Unit Cell at Ef=  8.328622 eV
1785     lambda(    1)=  0.0693   gamma=    5.85 GHz
1786     lambda(    2)=  0.1079   gamma=   12.67 GHz
1787     lambda(    3)=  0.1080   gamma=   12.68 GHz
1788     Gaussian Broadening:   0.020 Ry, ngauss=   0
1789     DOS =  2.249739 states/spin/Ry/Unit Cell at Ef=  8.324320 eV
1790     lambda(    1)=  0.0748   gamma=    6.69 GHz
1791     lambda(    2)=  0.1141   gamma=   14.19 GHz
1792     lambda(    3)=  0.1147   gamma=   14.27 GHz
1793     Gaussian Broadening:   0.025 Ry, ngauss=   0
1794     DOS =  2.329803 states/spin/Ry/Unit Cell at Ef=  8.317862 eV
1795     lambda(    1)=  0.0727   gamma=    6.74 GHz
1796     lambda(    2)=  0.1154   gamma=   14.86 GHz
1797     lambda(    3)=  0.1166   gamma=   15.01 GHz
1798     Gaussian Broadening:   0.030 Ry, ngauss=   0
1799     DOS =  2.396029 states/spin/Ry/Unit Cell at Ef=  8.311297 eV
1800     lambda(    1)=  0.0706   gamma=    6.73 GHz
1801     lambda(    2)=  0.1196   gamma=   15.83 GHz
1802     lambda(    3)=  0.1210   gamma=   16.02 GHz
1803     Gaussian Broadening:   0.035 Ry, ngauss=   0
1804     DOS =  2.455226 states/spin/Ry/Unit Cell at Ef=  8.305263 eV
1805     lambda(    1)=  0.0701   gamma=    6.84 GHz
1806     lambda(    2)=  0.1268   gamma=   17.20 GHz
1807     lambda(    3)=  0.1282   gamma=   17.40 GHz
1808     Gaussian Broadening:   0.040 Ry, ngauss=   0
1809     DOS =  2.507873 states/spin/Ry/Unit Cell at Ef=  8.299956 eV
1810     lambda(    1)=  0.0711   gamma=    7.09 GHz
1811     lambda(    2)=  0.1359   gamma=   18.84 GHz
1812     lambda(    3)=  0.1374   gamma=   19.05 GHz
1813     Gaussian Broadening:   0.045 Ry, ngauss=   0
1814     DOS =  2.552966 states/spin/Ry/Unit Cell at Ef=  8.295412 eV
1815     lambda(    1)=  0.0731   gamma=    7.43 GHz
1816     lambda(    2)=  0.1455   gamma=   20.53 GHz
1817     lambda(    3)=  0.1469   gamma=   20.73 GHz
1818     Gaussian Broadening:   0.050 Ry, ngauss=   0
1819     DOS =  2.589582 states/spin/Ry/Unit Cell at Ef=  8.291554 eV
1820     lambda(    1)=  0.0756   gamma=    7.79 GHz
1821     lambda(    2)=  0.1542   gamma=   22.07 GHz
1822     lambda(    3)=  0.1556   gamma=   22.28 GHz
1823
1824
1825     Number of q in the star =    6
1826     List of q in the star:
1827          1  -0.500000000  -1.000000000   0.000000000
1828          2   0.000000000   1.000000000   0.500000000
1829          3   0.000000000  -1.000000000  -0.500000000
1830          4   0.500000000   1.000000000   0.000000000
1831          5  -1.000000000  -0.500000000   0.000000000
1832          6   0.000000000  -0.500000000  -1.000000000
1833
1834     init_run     :      0.06s CPU      0.06s WALL (       7 calls)
1835     electrons    :     15.38s CPU     15.93s WALL (       7 calls)
1836
1837     Called by init_run:
1838     wfcinit      :      0.00s CPU      0.00s WALL (       7 calls)
1839     potinit      :      0.00s CPU      0.00s WALL (       7 calls)
1840     hinit0       :      0.03s CPU      0.03s WALL (       7 calls)
1841
1842     Called by electrons:
1843     c_bands      :     15.37s CPU     15.92s WALL (       7 calls)
1844     v_of_rho     :      0.00s CPU      0.00s WALL (       8 calls)
1845
1846     Called by c_bands:
1847     init_us_2    :      0.09s CPU      0.10s WALL (    4925 calls)
1848     cegterg      :     14.14s CPU     14.61s WALL (    1845 calls)
1849
1850     Called by sum_band:
1851
1852     Called by *egterg:
1853     h_psi        :     10.79s CPU     11.03s WALL (   27346 calls)
1854     g_psi        :      0.13s CPU      0.16s WALL (   23735 calls)
1855     cdiaghg      :      2.81s CPU      2.97s WALL (   25501 calls)
1856
1857     Called by h_psi:
1858     h_psi:calbec :      0.21s CPU      0.23s WALL (   27346 calls)
1859     vloc_psi     :     10.31s CPU     10.49s WALL (   27346 calls)
1860     add_vuspsi   :      0.16s CPU      0.17s WALL (   27346 calls)
1861
1862     General routines
1863     calbec       :      0.19s CPU      0.19s WALL (   30994 calls)
1864     fft          :      0.01s CPU      0.01s WALL (      24 calls)
1865     ffts         :      0.11s CPU      0.12s WALL (    2736 calls)
1866     fftw         :     12.09s CPU     12.11s WALL (  297142 calls)
1867     davcio       :      0.03s CPU      0.07s WALL (    8079 calls)
1868
1869     Parallel routines
1870
1871     PHONON       :     28.02s CPU     28.79s WALL
1872
1873     INITIALIZATION:
1874     phq_setup    :      0.03s CPU      0.03s WALL (       8 calls)
1875     phq_init     :      0.06s CPU      0.07s WALL (       8 calls)
1876
1877     phq_init     :      0.06s CPU      0.07s WALL (       8 calls)
1878     init_vloc    :      0.00s CPU      0.00s WALL (       8 calls)
1879     init_us_1    :      0.02s CPU      0.02s WALL (       8 calls)
1880
1881
1882
1883
1884     dvqpsi_us    :      1.73s CPU      1.77s WALL (    2736 calls)
1885
1886     dvqpsi_us    :      1.73s CPU      1.77s WALL (    2736 calls)
1887     dvqpsi_us_on :      0.08s CPU      0.08s WALL (    2736 calls)
1888
1889
1890     h_psi        :     10.79s CPU     11.03s WALL (   27346 calls)
1891
1892     h_psi        :     10.79s CPU     11.03s WALL (   27346 calls)
1893     add_vuspsi   :      0.16s CPU      0.17s WALL (   27346 calls)
1894
1895
1896
1897      General routines
1898     calbec       :      0.19s CPU      0.19s WALL (   30994 calls)
1899     fft          :      0.01s CPU      0.01s WALL (      24 calls)
1900     ffts         :      0.11s CPU      0.12s WALL (    2736 calls)
1901     fftw         :     12.09s CPU     12.11s WALL (  297142 calls)
1902     davcio       :      0.03s CPU      0.07s WALL (    8079 calls)
1903
1904
1905     PHONON       :     28.02s CPU     28.79s WALL
1906
1907
1908   This run was terminated on:  14:54:16  20Mar2020
1909
1910=------------------------------------------------------------------------------=
1911   JOB DONE.
1912=------------------------------------------------------------------------------=
1913