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.dyn2

235 lines
9.0 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 = ( -0.375000000 0.375000000 -0.125000000 )
1 1
0.08196295 0.00000000 -0.04534759 0.00000000 0.01898647 0.00000000
-0.04534759 0.00000000 0.08196295 0.00000000 -0.01898647 0.00000000
0.01898647 0.00000000 -0.01898647 0.00000000 0.06092649 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 0.375000000 0.375000000 )
1 1
0.06092649 0.00000000 0.01898647 0.00000000 0.01898647 0.00000000
0.01898647 0.00000000 0.08196295 0.00000000 0.04534759 0.00000000
0.01898647 0.00000000 0.04534759 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.375000000 -0.125000000 0.375000000 )
1 1
0.08196295 0.00000000 0.01898647 0.00000000 -0.04534759 0.00000000
0.01898647 0.00000000 0.06092649 0.00000000 -0.01898647 0.00000000
-0.04534759 0.00000000 -0.01898647 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.375000000 0.375000000 -0.125000000 )
1 1
0.08196295 0.00000000 0.04534759 0.00000000 -0.01898647 0.00000000
0.04534759 0.00000000 0.08196295 0.00000000 -0.01898647 0.00000000
-0.01898647 0.00000000 -0.01898647 0.00000000 0.06092649 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.375000000 -0.375000000 -0.125000000 )
1 1
0.08196295 0.00000000 0.04534759 0.00000000 0.01898647 0.00000000
0.04534759 0.00000000 0.08196295 0.00000000 0.01898647 0.00000000
0.01898647 0.00000000 0.01898647 0.00000000 0.06092649 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 -0.375000000 -0.375000000 )
1 1
0.06092649 0.00000000 0.01898647 0.00000000 0.01898647 0.00000000
0.01898647 0.00000000 0.08196295 0.00000000 0.04534759 0.00000000
0.01898647 0.00000000 0.04534759 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 -0.375000000 0.375000000 )
1 1
0.06092649 0.00000000 -0.01898647 0.00000000 0.01898647 0.00000000
-0.01898647 0.00000000 0.08196295 0.00000000 -0.04534759 0.00000000
0.01898647 0.00000000 -0.04534759 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 0.375000000 0.375000000 )
1 1
0.06092649 0.00000000 -0.01898647 0.00000000 -0.01898647 0.00000000
-0.01898647 0.00000000 0.08196295 0.00000000 0.04534759 0.00000000
-0.01898647 0.00000000 0.04534759 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 0.375000000 -0.375000000 )
1 1
0.06092649 0.00000000 0.01898647 0.00000000 -0.01898647 0.00000000
0.01898647 0.00000000 0.08196295 0.00000000 -0.04534759 0.00000000
-0.01898647 0.00000000 -0.04534759 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.375000000 -0.125000000 0.375000000 )
1 1
0.08196295 0.00000000 -0.01898647 0.00000000 0.04534759 0.00000000
-0.01898647 0.00000000 0.06092649 0.00000000 -0.01898647 0.00000000
0.04534759 0.00000000 -0.01898647 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.375000000 0.125000000 -0.375000000 )
1 1
0.08196295 0.00000000 0.01898647 0.00000000 -0.04534759 0.00000000
0.01898647 0.00000000 0.06092649 0.00000000 -0.01898647 0.00000000
-0.04534759 0.00000000 -0.01898647 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.375000000 -0.125000000 -0.375000000 )
1 1
0.08196295 0.00000000 0.01898647 0.00000000 0.04534759 0.00000000
0.01898647 0.00000000 0.06092649 0.00000000 0.01898647 0.00000000
0.04534759 0.00000000 0.01898647 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.375000000 0.125000000 0.375000000 )
1 1
0.08196295 0.00000000 -0.01898647 0.00000000 -0.04534759 0.00000000
-0.01898647 0.00000000 0.06092649 0.00000000 0.01898647 0.00000000
-0.04534759 0.00000000 0.01898647 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.375000000 -0.125000000 -0.375000000 )
1 1
0.08196295 0.00000000 -0.01898647 0.00000000 -0.04534759 0.00000000
-0.01898647 0.00000000 0.06092649 0.00000000 0.01898647 0.00000000
-0.04534759 0.00000000 0.01898647 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.375000000 -0.375000000 -0.125000000 )
1 1
0.08196295 0.00000000 -0.04534759 0.00000000 -0.01898647 0.00000000
-0.04534759 0.00000000 0.08196295 0.00000000 0.01898647 0.00000000
-0.01898647 0.00000000 0.01898647 0.00000000 0.06092649 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.375000000 0.125000000 0.375000000 )
1 1
0.08196295 0.00000000 0.01898647 0.00000000 0.04534759 0.00000000
0.01898647 0.00000000 0.06092649 0.00000000 0.01898647 0.00000000
0.04534759 0.00000000 0.01898647 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.375000000 0.125000000 -0.375000000 )
1 1
0.08196295 0.00000000 -0.01898647 0.00000000 0.04534759 0.00000000
-0.01898647 0.00000000 0.06092649 0.00000000 -0.01898647 0.00000000
0.04534759 0.00000000 -0.01898647 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 -0.375000000 0.375000000 )
1 1
0.06092649 0.00000000 0.01898647 0.00000000 -0.01898647 0.00000000
0.01898647 0.00000000 0.08196295 0.00000000 -0.04534759 0.00000000
-0.01898647 0.00000000 -0.04534759 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.125000000 0.375000000 -0.375000000 )
1 1
0.06092649 0.00000000 -0.01898647 0.00000000 0.01898647 0.00000000
-0.01898647 0.00000000 0.08196295 0.00000000 -0.04534759 0.00000000
0.01898647 0.00000000 -0.04534759 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.375000000 0.375000000 0.125000000 )
1 1
0.08196295 0.00000000 0.04534759 0.00000000 0.01898647 0.00000000
0.04534759 0.00000000 0.08196295 0.00000000 0.01898647 0.00000000
0.01898647 0.00000000 0.01898647 0.00000000 0.06092649 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.125000000 -0.375000000 -0.375000000 )
1 1
0.06092649 0.00000000 -0.01898647 0.00000000 -0.01898647 0.00000000
-0.01898647 0.00000000 0.08196295 0.00000000 0.04534759 0.00000000
-0.01898647 0.00000000 0.04534759 0.00000000 0.08196295 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.375000000 -0.375000000 0.125000000 )
1 1
0.08196295 0.00000000 -0.04534759 0.00000000 0.01898647 0.00000000
-0.04534759 0.00000000 0.08196295 0.00000000 -0.01898647 0.00000000
0.01898647 0.00000000 -0.01898647 0.00000000 0.06092649 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.375000000 0.375000000 0.125000000 )
1 1
0.08196295 0.00000000 -0.04534759 0.00000000 -0.01898647 0.00000000
-0.04534759 0.00000000 0.08196295 0.00000000 0.01898647 0.00000000
-0.01898647 0.00000000 0.01898647 0.00000000 0.06092649 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.375000000 -0.375000000 0.125000000 )
1 1
0.08196295 0.00000000 0.04534759 0.00000000 -0.01898647 0.00000000
0.04534759 0.00000000 0.08196295 0.00000000 -0.01898647 0.00000000
-0.01898647 0.00000000 -0.01898647 0.00000000 0.06092649 0.00000000
Diagonalizing the dynamical matrix
q = ( -0.375000000 0.375000000 -0.125000000 )
**************************************************************************
freq ( 1) = 4.014400 [THz] = 133.905972 [cm-1]
( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 )
freq ( 2) = 4.757500 [THz] = 158.693127 [cm-1]
( -0.235871 0.000000 0.235871 0.000000 0.942725 0.000000 )
freq ( 3) = 7.759793 [THz] = 258.838841 [cm-1]
( 0.666607 0.000000 -0.666607 0.000000 0.333571 0.000000 )
**************************************************************************
Reference in New Issue View Git Blame Copy Permalink