mirror of https://gitlab.com/QEF/q-e.git
46 lines
1.9 KiB
Plaintext
46 lines
1.9 KiB
Plaintext
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 = ( 0.000000000 -1.000000000 0.000000000 )
|
|
|
|
1 1
|
|
0.08351293 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.22183492 0.00000000 0.00000000 0.00000000
|
|
-0.00000000 0.00000000 0.00000000 0.00000000 0.08351293 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -1.000000000 0.000000000 0.000000000 )
|
|
|
|
1 1
|
|
0.22183492 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.08351293 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.08351293 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.000000000 0.000000000 -1.000000000 )
|
|
|
|
1 1
|
|
0.08351293 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
-0.00000000 0.00000000 0.08351293 0.00000000 -0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.22183492 0.00000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 -1.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.062697 [THz] = 202.229809 [cm-1]
|
|
( -0.896204 0.000000 -0.000000 0.000000 0.443642 0.000000 )
|
|
freq ( 2) = 6.062697 [THz] = 202.229809 [cm-1]
|
|
( 0.443642 0.000000 0.000000 0.000000 0.896204 0.000000 )
|
|
freq ( 3) = 9.881070 [THz] = 329.597010 [cm-1]
|
|
( 0.000000 0.000000 -1.000000 0.000000 -0.000000 0.000000 )
|
|
**************************************************************************
|