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
|
Dynamical matrix file
Phonon dispersions for Al
1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 'Al ' 24590.765652728711
1 1 0.0000000000 0.0000000000 0.0000000000
Dynamical Matrix in cartesian axes
q = ( 1.000000000 0.750000000 0.000000000 )
1 1
0.10108179 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.09544511 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.17762217 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 -0.750000000 1.000000000 )
1 1
0.17762217 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.09544511 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.10108179 0.00000000
Dynamical Matrix in cartesian axes
q = ( -1.000000000 -0.750000000 0.000000000 )
1 1
0.10108179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.09544511 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.17762217 0.00000000
Dynamical Matrix in cartesian axes
q = ( -1.000000000 0.000000000 0.750000000 )
1 1
0.10108179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.17762217 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.09544511 0.00000000
Dynamical Matrix in cartesian axes
q = ( -1.000000000 0.000000000 -0.750000000 )
1 1
0.10108179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.17762217 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.09544511 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 1.000000000 0.000000000 )
1 1
0.09544511 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.10108179 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.17762217 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 0.000000000 -1.000000000 )
1 1
0.09544511 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.17762217 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.10108179 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 0.000000000 -1.000000000 )
1 1
0.09544511 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.17762217 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.10108179 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 -1.000000000 -0.750000000 )
1 1
0.17762217 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.10108179 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.09544511 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 -1.000000000 0.750000000 )
1 1
0.17762217 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.10108179 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.09544511 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.750000000 1.000000000 )
1 1
0.17762217 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.09544511 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 0.10108179 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 -1.000000000 0.000000000 )
1 1
0.09544511 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.10108179 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.17762217 0.00000000
Diagonalizing the dynamical matrix
q = ( 1.000000000 0.750000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.481356 [THz] = 216.194754 [cm-1]
( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 )
freq ( 2) = 6.669994 [THz] = 222.487064 [cm-1]
( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
freq ( 3) = 8.841737 [THz] = 294.928605 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
**************************************************************************
|
