1
2                                       ``:oss/
3                           `.+s+.     .+ys--yh+     `./ss+.
4                          -sh//yy+`   +yy   +yy    -+h+-oyy
5                          -yh- .oyy/.-sh.   .syo-.:sy-  /yh
6                 `.-.`    `yh+   -oyyyo.     `/syys:    oys      `.`
7               `/+ssys+-` `sh+      `                   oys`   .:osyo`
8               -yh- ./syyooyo`                          .sys+/oyo--yh/
9               `yy+    .-:-.                             `-/+/:`  -sh-
10                /yh.                                              oys
11          ``..---hho---------`   .---------..`      `.-----.`    -hd+---.
12       `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+.   yNMMMMMNm-  oNMMMMMNmo++:`
13       +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
14       -yy/   /MMM+.`-+/``mMMy-   `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
15        -yy+` /MMMo:-mMM+`-oo/.    mMMh:     `dMMN/`  dMMm:`dMMMMy..MMMo-.+yo`
16         .sys`/MMMMNNMMMs-         mMMmyooooymMMNo:   oMMM/sMMMMMM++MMN//oh:
17          `sh+/MMMhyyMMMs- `-`     mMMMMMMMMMNmy+-`   -MMMhMMMsmMMmdMMd/yy+
18    `-/+++oyy-/MMM+.`/hh/.`mNm:`   mMMd+/////:-.`      NMMMMMd/:NMMMMMy:/yyo/:.`
19   +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---`           hMMMMN+. oMMMMMo. `-+osyso:`
20   syo     `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:`         +MMMMs:`  dMMMN/`     ``:syo
21   /yh`     :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:`         .oyys:`   .oyys:`        +yh
22   -yh-        ````````````````    `````````              ``        ``          oys
23   -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
24   shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
25
26  S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
27                                                Comput. Phys. Commun. 209, 116 (2016)
28
29
30     Program EPW v.5.3.0 starts on  1Sep2020 at  9:12:14
31
32     This program is part of the open-source Quantum ESPRESSO suite
33     for quantum simulation of materials; please cite
34         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
35         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
36          URL http://www.quantum-espresso.org",
37     in publications or presentations arising from this work. More details at
38     http://www.quantum-espresso.org/quote
39
40     Parallel version (MPI), running on     4 processors
41
42     MPI processes distributed on     1 nodes
43     K-points division:     npool     =       4
44     Reading input from epw4.in
45
46     Reading supplied temperature list.
47
48     ------------------------------------------------------------------------
49                   RESTART - RESTART - RESTART - RESTART
50     Restart is done without reading PWSCF save file.
51     Be aware that some consistency checks are therefore not done.
52     ------------------------------------------------------------------------
53
54
55     --
56
57     bravais-lattice index     =            0
58     lattice parameter (a_0)   =       0.0000  a.u.
59     unit-cell volume          =       0.0000 (a.u.)^3
60     number of atoms/cell      =            0
61     number of atomic types    =            0
62     kinetic-energy cut-off    =       0.0000  Ry
63     charge density cut-off    =       0.0000  Ry
64     Exchange-correlation= not set
65                           (  -1  -1  -1  -1  -1  -1  -1)
66
67
68     celldm(1)=    0.00000  celldm(2)=    0.00000  celldm(3)=    0.00000
69     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
70
71     crystal axes: (cart. coord. in units of a_0)
72               a(1) = (  0.0000  0.0000  0.0000 )
73               a(2) = (  0.0000  0.0000  0.0000 )
74               a(3) = (  0.0000  0.0000  0.0000 )
75
76     reciprocal axes: (cart. coord. in units 2 pi/a_0)
77               b(1) = (  0.0000  0.0000  0.0000 )
78               b(2) = (  0.0000  0.0000  0.0000 )
79               b(3) = (  0.0000  0.0000  0.0000 )
80
81
82     Atoms inside the unit cell:
83
84   Cartesian axes
85
86     site n.  atom      mass           positions (a_0 units)
87
88
89     No symmetry!
90
91     G cutoff =    0.0000  (      0 G-vectors)     FFT grid: (  0,  0,  0)
92     number of k points=    0
93                       cart. coord. in units 2pi/a_0
94
95     ===================================================================
96     Solve anisotropic Eliashberg equations
97     ===================================================================
98
99
100     Finish reading freq file
101
102                  Fermi level (eV) =     7.6644747151E+00
103     DOS(states/spin/eV/Unit Cell) =     9.1308569318E-01
104            Electron smearing (eV) =     1.0000000000E-01
105                 Fermi window (eV) =     2.0000000000E+01
106     Nr irreducible k-points within the Fermi shell =        28 out of        28
107
108           5 bands within the Fermi window
109
110
111     Finish reading egnv file
112
113
114     Max nr of q-points =       216
115
116
117     Finish reading ikmap files
118
119
120     Start reading .ephmat files
121
122
123     Finish reading .ephmat files
124
125     Electron-phonon coupling strength =    0.8715331
126
127     Estimated Allen-Dynes Tc =    26.410306 K for muc =    0.16000
128
129     Estimated w_log in Allen-Dynes Tc =    61.468732 meV
130
131     Estimated BCS superconducting gap =     4.005521 meV
132
133
134     WARNING WARNING WARNING
135
136     The code may crash since tempsmax =   30.000 K is larger than Allen-Dynes Tc =    26.410 K
137
138     temp(  1) =     17.00000 K
139
140     Solve anisotropic Eliashberg equations on imaginary-axis
141
142     Total number of frequency points nsiw(     1) =     54
143     Cutoff frequency wscut =     0.5016
144
145
146     Size of allocated memory per pool: ~=    0.0334 Gb
147        iter      ethr          znormi      deltai [meV]
148          1   2.319660E+00   1.842141E+00   5.045233E+00
149          2   1.046268E-01   1.838152E+00   5.713802E+00
150          3   1.138977E-01   1.832610E+00   6.525115E+00
151          4   8.885151E-02   1.828215E+00   7.134616E+00
152          5   1.922819E-01   1.815692E+00   8.594152E+00
153          6   1.168992E-01   1.822927E+00   7.817942E+00
154          7   1.390462E-02   1.822164E+00   7.905552E+00
155          8   1.784621E-03   1.822072E+00   7.920158E+00
156     Convergence was reached in nsiter =      8
157
158     iaxis_imag   :     18.16s CPU     18.19s WALL (       1 calls)
159
160
161     Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
162     Cutoff frequency wscut =     0.5000
163
164        pade    Re[znorm]   Re[delta] [meV]
165         48   1.673367E+00   7.328132E+00
166
167     Convergence was reached for N =     48 Pade approximants
168
169     raxis_pade   :      0.08s CPU      0.10s WALL (       1 calls)
170
171     itemp =   1   total cpu time :             18.30 secs
172
173
174     temp(  2) =     20.00000 K
175
176     Solve anisotropic Eliashberg equations on imaginary-axis
177
178     Total number of frequency points nsiw(     2) =     46
179     Cutoff frequency wscut =     0.5035
180
181
182     Size of allocated memory per pool: ~=    0.0372 Gb
183        iter      ethr          znormi      deltai [meV]
184          1   2.634223E+00   1.821334E+00   8.178218E+00
185          2   9.068172E-02   1.820045E+00   8.239481E+00
186          3   6.899058E-02   1.819340E+00   8.220390E+00
187          4   1.987348E-02   1.819781E+00   8.145507E+00
188          5   1.160557E-02   1.820480E+00   8.062323E+00
189          6   3.518963E-03   1.820678E+00   8.039078E+00
190     Convergence was reached in nsiter =      6
191
192     iaxis_imag   :     28.33s CPU     28.41s WALL (       2 calls)
193
194
195     Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
196     Cutoff frequency wscut =     0.5000
197
198        pade    Re[znorm]   Re[delta] [meV]
199         42   1.677383E+00   7.446050E+00
200
201     Convergence was reached for N =     42 Pade approximants
202
203     raxis_pade   :      0.16s CPU      0.20s WALL (       2 calls)
204
205     itemp =   2   total cpu time :             28.61 secs
206
207
208     temp(  3) =     30.00000 K
209
210     Solve anisotropic Eliashberg equations on imaginary-axis
211
212     Total number of frequency points nsiw(     3) =     31
213     Cutoff frequency wscut =     0.5117
214
215
216     Size of allocated memory per pool: ~=    0.0371 Gb
217        iter      ethr          znormi      deltai [meV]
218          1   2.691697E+00   1.821347E+00   8.042915E+00
219          2   9.841104E-02   1.820639E+00   8.036362E+00
220          3   8.046288E-02   1.820576E+00   7.940634E+00
221          4   2.992491E-02   1.821545E+00   7.800905E+00
222          5   2.602927E-02   1.823077E+00   7.617696E+00
223          6   6.406719E-03   1.823441E+00   7.574611E+00
224     Convergence was reached in nsiter =      6
225
226     iaxis_imag   :     33.32s CPU     33.43s WALL (       3 calls)
227
228
229     Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
230     Cutoff frequency wscut =     0.5000
231
232        pade    Re[znorm]   Re[delta] [meV]
233         28   1.684948E+00   7.036544E+00
234
235     Convergence was reached for N =     28 Pade approximants
236
237     raxis_pade   :      0.23s CPU      0.28s WALL (       3 calls)
238
239     itemp =   3   total cpu time :             33.71 secs
240
241
242     Unfolding on the coarse grid
243
244     INITIALIZATION:
245
246
247
248
249     Electron-Phonon interpolation
250
251
252     ELIASHBERG   :     80.58s CPU     80.77s WALL (       1 calls)
253
254     Total program execution
255     EPW          :   1m20.58s CPU   1m20.77s WALL
256
257     ===============================================================================
258     The functionality-dependent EPW.bib file was created with suggested citations.
259     Please consider citing the papers listed in EPW.bib.
260     ===============================================================================
261
262