scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PHonon/examples/tetra_example/reference/al.dyn6

451 lines
17 KiB
Plaintext
Raw Permalink Blame History

Dynamical matrix file
1 1 2 7.6282169 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 = ( 0.625000000 -0.125000000 0.875000000 )
1 1
0.10002692 0.00000000 -0.02243753 0.00000000 0.02622415 0.00000000
-0.02243753 0.00000000 0.16953730 0.00000000 -0.00573715 0.00000000
0.02622415 0.00000000 -0.00573715 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.875000000 -0.125000000 -0.625000000 )
1 1
0.12311133 0.00000000 0.00573715 0.00000000 0.02622415 0.00000000
0.00573715 0.00000000 0.16953730 0.00000000 0.02243753 0.00000000
0.02622415 0.00000000 0.02243753 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.875000000 -0.625000000 -0.125000000 )
1 1
0.12311133 0.00000000 0.02622415 0.00000000 0.00573715 0.00000000
0.02622415 0.00000000 0.10002692 0.00000000 0.02243753 0.00000000
0.00573715 0.00000000 0.02243753 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 0.875000000 -0.625000000 )
1 1
0.16953730 0.00000000 0.00573715 0.00000000 -0.02243753 0.00000000
0.00573715 0.00000000 0.12311133 0.00000000 -0.02622415 0.00000000
-0.02243753 0.00000000 -0.02622415 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 -0.625000000 0.875000000 )
1 1
0.16953730 0.00000000 -0.02243753 0.00000000 0.00573715 0.00000000
-0.02243753 0.00000000 0.10002692 0.00000000 -0.02622415 0.00000000
0.00573715 0.00000000 -0.02622415 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.625000000 0.875000000 -0.125000000 )
1 1
0.10002692 0.00000000 0.02622415 0.00000000 -0.02243753 0.00000000
0.02622415 0.00000000 0.12311133 0.00000000 -0.00573715 0.00000000
-0.02243753 0.00000000 -0.00573715 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 -0.625000000 0.875000000 )
1 1
0.16953730 0.00000000 0.02243753 0.00000000 -0.00573715 0.00000000
0.02243753 0.00000000 0.10002692 0.00000000 -0.02622415 0.00000000
-0.00573715 0.00000000 -0.02622415 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 0.625000000 0.875000000 )
1 1
0.16953730 0.00000000 0.02243753 0.00000000 0.00573715 0.00000000
0.02243753 0.00000000 0.10002692 0.00000000 0.02622415 0.00000000
0.00573715 0.00000000 0.02622415 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.875000000 0.125000000 0.625000000 )
1 1
0.12311133 0.00000000 0.00573715 0.00000000 0.02622415 0.00000000
0.00573715 0.00000000 0.16953730 0.00000000 0.02243753 0.00000000
0.02622415 0.00000000 0.02243753 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.875000000 0.125000000 -0.625000000 )
1 1
0.12311133 0.00000000 -0.00573715 0.00000000 0.02622415 0.00000000
-0.00573715 0.00000000 0.16953730 0.00000000 -0.02243753 0.00000000
0.02622415 0.00000000 -0.02243753 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.875000000 -0.125000000 -0.625000000 )
1 1
0.12311133 0.00000000 -0.00573715 0.00000000 -0.02622415 0.00000000
-0.00573715 0.00000000 0.16953730 0.00000000 0.02243753 0.00000000
-0.02622415 0.00000000 0.02243753 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.875000000 -0.125000000 0.625000000 )
1 1
0.12311133 0.00000000 0.00573715 0.00000000 -0.02622415 0.00000000
0.00573715 0.00000000 0.16953730 0.00000000 -0.02243753 0.00000000
-0.02622415 0.00000000 -0.02243753 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.625000000 0.875000000 -0.125000000 )
1 1
0.10002692 0.00000000 -0.02622415 0.00000000 0.02243753 0.00000000
-0.02622415 0.00000000 0.12311133 0.00000000 -0.00573715 0.00000000
0.02243753 0.00000000 -0.00573715 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.625000000 -0.875000000 0.125000000 )
1 1
0.10002692 0.00000000 0.02622415 0.00000000 -0.02243753 0.00000000
0.02622415 0.00000000 0.12311133 0.00000000 -0.00573715 0.00000000
-0.02243753 0.00000000 -0.00573715 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.625000000 0.875000000 0.125000000 )
1 1
0.10002692 0.00000000 0.02622415 0.00000000 0.02243753 0.00000000
0.02622415 0.00000000 0.12311133 0.00000000 0.00573715 0.00000000
0.02243753 0.00000000 0.00573715 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.625000000 -0.875000000 -0.125000000 )
1 1
0.10002692 0.00000000 -0.02622415 0.00000000 -0.02243753 0.00000000
-0.02622415 0.00000000 0.12311133 0.00000000 0.00573715 0.00000000
-0.02243753 0.00000000 0.00573715 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 0.875000000 0.625000000 )
1 1
0.16953730 0.00000000 -0.00573715 0.00000000 -0.02243753 0.00000000
-0.00573715 0.00000000 0.12311133 0.00000000 0.02622415 0.00000000
-0.02243753 0.00000000 0.02622415 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.625000000 0.125000000 0.875000000 )
1 1
0.10002692 0.00000000 -0.02243753 0.00000000 -0.02622415 0.00000000
-0.02243753 0.00000000 0.16953730 0.00000000 0.00573715 0.00000000
-0.02622415 0.00000000 0.00573715 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 -0.875000000 -0.625000000 )
1 1
0.16953730 0.00000000 0.00573715 0.00000000 0.02243753 0.00000000
0.00573715 0.00000000 0.12311133 0.00000000 0.02622415 0.00000000
0.02243753 0.00000000 0.02622415 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 -0.875000000 0.625000000 )
1 1
0.16953730 0.00000000 -0.00573715 0.00000000 0.02243753 0.00000000
-0.00573715 0.00000000 0.12311133 0.00000000 -0.02622415 0.00000000
0.02243753 0.00000000 -0.02622415 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.875000000 0.625000000 -0.125000000 )
1 1
0.12311133 0.00000000 0.02622415 0.00000000 -0.00573715 0.00000000
0.02622415 0.00000000 0.10002692 0.00000000 -0.02243753 0.00000000
-0.00573715 0.00000000 -0.02243753 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.875000000 -0.625000000 0.125000000 )
1 1
0.12311133 0.00000000 -0.02622415 0.00000000 0.00573715 0.00000000
-0.02622415 0.00000000 0.10002692 0.00000000 -0.02243753 0.00000000
0.00573715 0.00000000 -0.02243753 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.625000000 -0.125000000 -0.875000000 )
1 1
0.10002692 0.00000000 0.02243753 0.00000000 0.02622415 0.00000000
0.02243753 0.00000000 0.16953730 0.00000000 0.00573715 0.00000000
0.02622415 0.00000000 0.00573715 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.875000000 0.625000000 0.125000000 )
1 1
0.12311133 0.00000000 -0.02622415 0.00000000 -0.00573715 0.00000000
-0.02622415 0.00000000 0.10002692 0.00000000 0.02243753 0.00000000
-0.00573715 0.00000000 0.02243753 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.625000000 0.125000000 -0.875000000 )
1 1
0.10002692 0.00000000 -0.02243753 0.00000000 0.02622415 0.00000000
-0.02243753 0.00000000 0.16953730 0.00000000 -0.00573715 0.00000000
0.02622415 0.00000000 -0.00573715 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.625000000 -0.125000000 -0.875000000 )
1 1
0.10002692 0.00000000 -0.02243753 0.00000000 -0.02622415 0.00000000
-0.02243753 0.00000000 0.16953730 0.00000000 0.00573715 0.00000000
-0.02622415 0.00000000 0.00573715 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.625000000 0.125000000 0.875000000 )
1 1
0.10002692 0.00000000 0.02243753 0.00000000 0.02622415 0.00000000
0.02243753 0.00000000 0.16953730 0.00000000 0.00573715 0.00000000
0.02622415 0.00000000 0.00573715 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.625000000 -0.125000000 0.875000000 )
1 1
0.10002692 0.00000000 0.02243753 0.00000000 -0.02622415 0.00000000
0.02243753 0.00000000 0.16953730 0.00000000 -0.00573715 0.00000000
-0.02622415 0.00000000 -0.00573715 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.625000000 0.125000000 -0.875000000 )
1 1
0.10002692 0.00000000 0.02243753 0.00000000 -0.02622415 0.00000000
0.02243753 0.00000000 0.16953730 0.00000000 -0.00573715 0.00000000
-0.02622415 0.00000000 -0.00573715 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 0.625000000 0.875000000 )
1 1
0.16953730 0.00000000 -0.02243753 0.00000000 -0.00573715 0.00000000
-0.02243753 0.00000000 0.10002692 0.00000000 0.02622415 0.00000000
-0.00573715 0.00000000 0.02622415 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 0.625000000 -0.875000000 )
1 1
0.16953730 0.00000000 0.02243753 0.00000000 -0.00573715 0.00000000
0.02243753 0.00000000 0.10002692 0.00000000 -0.02622415 0.00000000
-0.00573715 0.00000000 -0.02622415 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 -0.625000000 -0.875000000 )
1 1
0.16953730 0.00000000 0.02243753 0.00000000 0.00573715 0.00000000
0.02243753 0.00000000 0.10002692 0.00000000 0.02622415 0.00000000
0.00573715 0.00000000 0.02622415 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 0.625000000 -0.875000000 )
1 1
0.16953730 0.00000000 -0.02243753 0.00000000 0.00573715 0.00000000
-0.02243753 0.00000000 0.10002692 0.00000000 -0.02622415 0.00000000
0.00573715 0.00000000 -0.02622415 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.875000000 -0.125000000 0.625000000 )
1 1
0.12311133 0.00000000 -0.00573715 0.00000000 0.02622415 0.00000000
-0.00573715 0.00000000 0.16953730 0.00000000 -0.02243753 0.00000000
0.02622415 0.00000000 -0.02243753 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.875000000 0.125000000 0.625000000 )
1 1
0.12311133 0.00000000 -0.00573715 0.00000000 -0.02622415 0.00000000
-0.00573715 0.00000000 0.16953730 0.00000000 0.02243753 0.00000000
-0.02622415 0.00000000 0.02243753 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.875000000 0.125000000 -0.625000000 )
1 1
0.12311133 0.00000000 0.00573715 0.00000000 -0.02622415 0.00000000
0.00573715 0.00000000 0.16953730 0.00000000 -0.02243753 0.00000000
-0.02622415 0.00000000 -0.02243753 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.625000000 -0.875000000 0.125000000 )
1 1
0.10002692 0.00000000 -0.02622415 0.00000000 0.02243753 0.00000000
-0.02622415 0.00000000 0.12311133 0.00000000 -0.00573715 0.00000000
0.02243753 0.00000000 -0.00573715 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 -0.625000000 -0.875000000 )
1 1
0.16953730 0.00000000 -0.02243753 0.00000000 -0.00573715 0.00000000
-0.02243753 0.00000000 0.10002692 0.00000000 0.02622415 0.00000000
-0.00573715 0.00000000 0.02622415 0.00000000 0.12311133 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.625000000 -0.875000000 -0.125000000 )
1 1
0.10002692 0.00000000 0.02622415 0.00000000 0.02243753 0.00000000
0.02622415 0.00000000 0.12311133 0.00000000 0.00573715 0.00000000
0.02243753 0.00000000 0.00573715 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.625000000 0.875000000 0.125000000 )
1 1
0.10002692 0.00000000 -0.02622415 0.00000000 -0.02243753 0.00000000
-0.02622415 0.00000000 0.12311133 0.00000000 0.00573715 0.00000000
-0.02243753 0.00000000 0.00573715 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 -0.875000000 -0.625000000 )
1 1
0.16953730 0.00000000 -0.00573715 0.00000000 -0.02243753 0.00000000
-0.00573715 0.00000000 0.12311133 0.00000000 0.02622415 0.00000000
-0.02243753 0.00000000 0.02622415 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 -0.875000000 0.625000000 )
1 1
0.16953730 0.00000000 0.00573715 0.00000000 -0.02243753 0.00000000
0.00573715 0.00000000 0.12311133 0.00000000 -0.02622415 0.00000000
-0.02243753 0.00000000 -0.02622415 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 0.875000000 0.625000000 )
1 1
0.16953730 0.00000000 0.00573715 0.00000000 0.02243753 0.00000000
0.00573715 0.00000000 0.12311133 0.00000000 0.02622415 0.00000000
0.02243753 0.00000000 0.02622415 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 0.875000000 -0.625000000 )
1 1
0.16953730 0.00000000 -0.00573715 0.00000000 0.02243753 0.00000000
-0.00573715 0.00000000 0.12311133 0.00000000 -0.02622415 0.00000000
0.02243753 0.00000000 -0.02622415 0.00000000 0.10002692 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.875000000 -0.625000000 0.125000000 )
1 1
0.12311133 0.00000000 0.02622415 0.00000000 -0.00573715 0.00000000
0.02622415 0.00000000 0.10002692 0.00000000 -0.02243753 0.00000000
-0.00573715 0.00000000 -0.02243753 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.875000000 0.625000000 -0.125000000 )
1 1
0.12311133 0.00000000 -0.02622415 0.00000000 0.00573715 0.00000000
-0.02622415 0.00000000 0.10002692 0.00000000 -0.02243753 0.00000000
0.00573715 0.00000000 -0.02243753 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.875000000 0.625000000 0.125000000 )
1 1
0.12311133 0.00000000 0.02622415 0.00000000 0.00573715 0.00000000
0.02622415 0.00000000 0.10002692 0.00000000 0.02243753 0.00000000
0.00573715 0.00000000 0.02243753 0.00000000 0.16953730 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.875000000 -0.625000000 -0.125000000 )
1 1
0.12311133 0.00000000 -0.02622415 0.00000000 -0.00573715 0.00000000
-0.02622415 0.00000000 0.10002692 0.00000000 0.02243753 0.00000000
-0.00573715 0.00000000 0.02243753 0.00000000 0.16953730 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.625000000 -0.125000000 0.875000000 )
**************************************************************************
freq ( 1) = 5.934644 [THz] = 197.958423 [cm-1]
( 0.850585 0.000000 0.181576 0.000000 -0.493494 0.000000 )
freq ( 2) = 7.655591 [THz] = 255.363036 [cm-1]
( 0.402326 0.000000 0.379564 0.000000 0.833105 0.000000 )
freq ( 3) = 8.888140 [THz] = 296.476446 [cm-1]
( -0.338584 0.000000 0.907172 0.000000 -0.249799 0.000000 )
**************************************************************************
Reference in New Issue View Git Blame Copy Permalink