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
|
Program Q2R v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:40: 4
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
reading grid info from file alas.dyn0
reading force constants from file alas.dyn1
macroscopic fields = T
13.74222 0.00000 -0.00000
0.00000 13.74222 0.00000
-0.00000 0.00000 13.74222
na= 1
1.88292 0.00000 -0.00000
0.00000 1.88292 0.00000
-0.00000 0.00000 1.88292
na= 2
-3.23353 0.00000 -0.00000
0.00000 -3.23353 -0.00000
-0.00000 0.00000 -3.23353
nqs= 1
q= 0.00000000 0.00000000 0.00000000
reading force constants from file alas.dyn2
nqs= 8
q= -0.25000000 0.25000000 -0.25000000
q= 0.25000000 -0.25000000 0.25000000
q= 0.25000000 -0.25000000 -0.25000000
q= -0.25000000 0.25000000 0.25000000
q= -0.25000000 -0.25000000 0.25000000
q= 0.25000000 0.25000000 -0.25000000
q= 0.25000000 0.25000000 0.25000000
q= -0.25000000 -0.25000000 -0.25000000
reading force constants from file alas.dyn3
nqs= 4
q= 0.50000000 -0.50000000 0.50000000
q= -0.50000000 0.50000000 0.50000000
q= 0.50000000 0.50000000 -0.50000000
q= -0.50000000 -0.50000000 -0.50000000
reading force constants from file alas.dyn4
nqs= 6
q= 0.00000000 0.50000000 0.00000000
q= -0.50000000 0.00000000 0.00000000
q= 0.00000000 -0.50000000 0.00000000
q= 0.00000000 0.00000000 0.50000000
q= 0.00000000 0.00000000 -0.50000000
q= 0.50000000 0.00000000 0.00000000
reading force constants from file alas.dyn5
nqs= 24
q= 0.75000000 -0.25000000 0.75000000
q= -0.75000000 0.25000000 -0.75000000
q= -0.75000000 -0.25000000 -0.75000000
q= 0.75000000 0.25000000 0.75000000
q= 0.25000000 -0.75000000 0.75000000
q= -0.25000000 0.75000000 -0.75000000
q= -0.75000000 0.25000000 0.75000000
q= 0.75000000 -0.25000000 -0.75000000
q= 0.75000000 0.25000000 -0.75000000
q= -0.75000000 -0.25000000 0.75000000
q= 0.75000000 0.75000000 -0.25000000
q= -0.75000000 -0.75000000 0.25000000
q= -0.75000000 -0.75000000 -0.25000000
q= 0.75000000 0.75000000 0.25000000
q= -0.75000000 0.75000000 0.25000000
q= 0.75000000 -0.75000000 -0.25000000
q= -0.25000000 0.75000000 0.75000000
q= 0.25000000 -0.75000000 -0.75000000
q= 0.25000000 0.75000000 -0.75000000
q= -0.25000000 -0.75000000 0.75000000
q= -0.25000000 -0.75000000 -0.75000000
q= 0.25000000 0.75000000 0.75000000
q= 0.75000000 -0.75000000 0.25000000
q= -0.75000000 0.75000000 -0.25000000
reading force constants from file alas.dyn6
nqs= 12
q= 0.50000000 0.00000000 0.50000000
q= -0.50000000 0.00000000 -0.50000000
q= 0.00000000 -0.50000000 0.50000000
q= -0.50000000 0.00000000 0.50000000
q= 0.50000000 0.00000000 -0.50000000
q= 0.50000000 0.50000000 0.00000000
q= -0.50000000 -0.50000000 0.00000000
q= -0.50000000 0.50000000 0.00000000
q= 0.00000000 0.50000000 0.50000000
q= 0.00000000 0.50000000 -0.50000000
q= 0.00000000 -0.50000000 -0.50000000
q= 0.50000000 -0.50000000 0.00000000
reading force constants from file alas.dyn7
nqs= 3
q= 0.00000000 -1.00000000 0.00000000
q= 0.00000000 0.00000000 -1.00000000
q= -1.00000000 0.00000000 0.00000000
reading force constants from file alas.dyn8
nqs= 6
q= -0.50000000 -1.00000000 0.00000000
q= 0.00000000 1.00000000 -0.50000000
q= 0.00000000 1.00000000 0.50000000
q= 0.50000000 1.00000000 0.00000000
q= 0.00000000 -0.50000000 -1.00000000
q= 0.00000000 0.50000000 -1.00000000
q-space grid ok, #points = 64
fft-check success (sum of imaginary terms < 10^-12)
Q2R : 0.02s CPU 0.02s WALL
This run was terminated on: 10:40: 4 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
