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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 = ( 0.250000000 0.250000000 0.000000000 )
1 1
0.04502599 0.00000000 0.02426551 0.00000000 0.00000000 0.00000000
0.02426551 0.00000000 0.04502599 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.02519544 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 -0.250000000 0.000000000 )
1 1
0.04502599 0.00000000 0.02426551 0.00000000 0.00000000 0.00000000
0.02426551 0.00000000 0.04502599 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.02519544 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 0.250000000 0.000000000 )
1 1
0.04502599 0.00000000 -0.02426551 0.00000000 0.00000000 0.00000000
-0.02426551 0.00000000 0.04502599 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.02519544 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 -0.250000000 0.000000000 )
1 1
0.04502599 0.00000000 -0.02426551 0.00000000 0.00000000 0.00000000
-0.02426551 0.00000000 0.04502599 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.02519544 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 -0.250000000 -0.250000000 )
1 1
0.02519544 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.04502599 0.00000000 0.02426551 0.00000000
0.00000000 0.00000000 0.02426551 0.00000000 0.04502599 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 0.000000000 -0.250000000 )
1 1
0.04502599 0.00000000 0.00000000 0.00000000 0.02426551 0.00000000
0.00000000 0.00000000 0.02519544 0.00000000 0.00000000 0.00000000
0.02426551 0.00000000 0.00000000 0.00000000 0.04502599 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 0.000000000 -0.250000000 )
1 1
0.04502599 0.00000000 0.00000000 0.00000000 -0.02426551 0.00000000
0.00000000 0.00000000 0.02519544 0.00000000 0.00000000 0.00000000
-0.02426551 0.00000000 0.00000000 0.00000000 0.04502599 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 0.000000000 0.250000000 )
1 1
0.04502599 0.00000000 0.00000000 0.00000000 -0.02426551 0.00000000
0.00000000 0.00000000 0.02519544 0.00000000 0.00000000 0.00000000
-0.02426551 0.00000000 0.00000000 0.00000000 0.04502599 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 0.000000000 0.250000000 )
1 1
0.04502599 0.00000000 0.00000000 0.00000000 0.02426551 0.00000000
0.00000000 0.00000000 0.02519544 0.00000000 0.00000000 0.00000000
0.02426551 0.00000000 0.00000000 0.00000000 0.04502599 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 -0.250000000 0.250000000 )
1 1
0.02519544 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.04502599 0.00000000 -0.02426551 0.00000000
0.00000000 0.00000000 -0.02426551 0.00000000 0.04502599 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.250000000 -0.250000000 )
1 1
0.02519544 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.04502599 0.00000000 -0.02426551 0.00000000
0.00000000 0.00000000 -0.02426551 0.00000000 0.04502599 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.250000000 0.250000000 )
1 1
0.02519544 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.04502599 0.00000000 0.02426551 0.00000000
0.00000000 0.00000000 0.02426551 0.00000000 0.04502599 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.250000000 0.250000000 0.000000000 )
**************************************************************************
freq ( 1) = 3.022788 [THz] = 100.829351 [cm-1]
( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 )
freq ( 2) = 3.330044 [THz] = 111.078304 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
freq ( 3) = 5.522415 [THz] = 184.207921 [cm-1]
( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 )
**************************************************************************
|
