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
|
Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2:54
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 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Reading data from directory:
/home/pietro/espresso-svn/tempdir/6.3/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 120 120 42 1221 1221 229
Max 121 121 43 1224 1224 230
Sum 241 241 85 2445 2445 459
1 / 8 q-points for this run, from 6 to 6:
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.250000000 0.250000000 -0.250000000
3 0.500000000 -0.500000000 0.500000000
4 0.000000000 0.500000000 0.000000000
5 0.750000000 -0.250000000 0.750000000
6 0.500000000 0.000000000 0.500000000
7 0.000000000 -1.000000000 0.000000000
8 -0.500000000 -1.000000000 0.000000000
Calculation of q = 0.5000000 0.0000000 0.5000000
Bands found: reading from /home/pietro/espresso-svn/tempdir/6.3/_ph0/alas.q_6/
Reading data from directory:
/home/pietro/espresso-svn/tempdir/6.3/_ph0/alas.q_6/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 120 120 42 1221 1221 267
Max 121 121 43 1224 1224 270
Sum 241 241 85 2445 2445 537
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 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)= 10.50000 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 = ( 0.5000000 0.0000000 0.5000000 )
2 Sym.Ops. (no q -> -q+G )
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 40
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/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:
/home/pietro/espresso-svn/pseudo/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, C_s (m) point group:
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes -A' Not done in this run
Representation 2 1 modes -A' Not done in this run
Representation 3 1 modes -A' To be done
Representation 4 1 modes -A' Not done in this run
Representation 5 1 modes -A'' Not done in this run
Representation 6 1 modes -A'' Not done in this run
Compute atoms: 2,
PHONON : 0.29s CPU 0.30s WALL
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 0.3 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-04
iter # 2 total cpu time : 0.4 secs av.it.: 8.8
thresh= 1.665E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.001E-03
iter # 3 total cpu time : 0.5 secs av.it.: 7.5
thresh= 3.165E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-06
iter # 4 total cpu time : 0.5 secs av.it.: 8.7
thresh= 1.041E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.594E-09
iter # 5 total cpu time : 0.6 secs av.it.: 8.2
thresh= 8.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.285E-10
iter # 6 total cpu time : 0.6 secs av.it.: 8.5
thresh= 2.070E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.079E-12
iter # 7 total cpu time : 0.7 secs av.it.: 8.5
thresh= 3.013E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.200E-13
End of self-consistent calculation
Convergence has been achieved
Not diagonalizing because representation 0 is not done
PHONON : 0.64s CPU 0.68s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
DYNAMICAL MATRIX:
phqscf : 0.35s CPU 0.38s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 0.35s CPU 0.38s WALL ( 1 calls)
solve_linter : 0.34s CPU 0.37s WALL ( 1 calls)
drhodv : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 0.35s CPU 0.38s WALL ( 1 calls)
solve_linter : 0.34s CPU 0.37s WALL ( 1 calls)
solve_linter : 0.34s CPU 0.37s WALL ( 1 calls)
dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls)
ortho : 0.00s CPU 0.00s WALL ( 140 calls)
cgsolve : 0.25s CPU 0.29s WALL ( 140 calls)
incdrhoscf : 0.02s CPU 0.03s WALL ( 140 calls)
vpsifft : 0.04s CPU 0.02s WALL ( 120 calls)
dv_of_drho : 0.01s CPU 0.00s WALL ( 7 calls)
mix_pot : 0.00s CPU 0.00s WALL ( 7 calls)
psymdvscf : 0.00s CPU 0.01s WALL ( 7 calls)
dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls)
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls)
cgsolve : 0.25s CPU 0.29s WALL ( 140 calls)
ch_psi : 0.24s CPU 0.28s WALL ( 1291 calls)
ch_psi : 0.24s CPU 0.28s WALL ( 1291 calls)
h_psi : 0.21s CPU 0.24s WALL ( 1291 calls)
last : 0.02s CPU 0.03s WALL ( 1291 calls)
h_psi : 0.21s CPU 0.24s WALL ( 1291 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 1291 calls)
incdrhoscf : 0.02s CPU 0.03s WALL ( 140 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 2742 calls)
fft : 0.01s CPU 0.00s WALL ( 27 calls)
ffts : 0.00s CPU 0.00s WALL ( 26 calls)
fftw : 0.21s CPU 0.22s WALL ( 11638 calls)
davcio : 0.01s CPU 0.00s WALL ( 832 calls)
write_rec : 0.01s CPU 0.01s WALL ( 8 calls)
PHONON : 0.64s CPU 0.68s WALL
This run was terminated on: 14: 2:55 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
