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/example14/reference/al.disp.dyn5

235 lines
9.0 KiB
Plaintext
Raw Permalink Blame History

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 = ( 0.750000000 -0.250000000 0.750000000 )
1 1
0.09797936 0.00000000 -0.02487534 0.00000000 0.03191370 0.00000000
-0.02487534 0.00000000 0.14853157 0.00000000 -0.02487534 0.00000000
0.03191370 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 -0.250000000 -0.750000000 )
1 1
0.09797936 0.00000000 -0.02487534 0.00000000 -0.03191370 0.00000000
-0.02487534 0.00000000 0.14853157 0.00000000 0.02487534 0.00000000
-0.03191370 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 -0.250000000 -0.750000000 )
1 1
0.09797936 0.00000000 0.02487534 0.00000000 0.03191370 0.00000000
0.02487534 0.00000000 0.14853157 0.00000000 0.02487534 0.00000000
0.03191370 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 -0.250000000 0.750000000 )
1 1
0.09797936 0.00000000 0.02487534 0.00000000 -0.03191370 0.00000000
0.02487534 0.00000000 0.14853157 0.00000000 -0.02487534 0.00000000
-0.03191370 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 0.250000000 -0.750000000 )
1 1
0.09797936 0.00000000 -0.02487534 0.00000000 0.03191370 0.00000000
-0.02487534 0.00000000 0.14853157 0.00000000 -0.02487534 0.00000000
0.03191370 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 0.750000000 -0.750000000 )
1 1
0.14853157 0.00000000 -0.02487534 0.00000000 0.02487534 0.00000000
-0.02487534 0.00000000 0.09797936 0.00000000 -0.03191370 0.00000000
0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 0.750000000 -0.250000000 )
1 1
0.09797936 0.00000000 -0.03191370 0.00000000 0.02487534 0.00000000
-0.03191370 0.00000000 0.09797936 0.00000000 -0.02487534 0.00000000
0.02487534 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 0.250000000 0.750000000 )
1 1
0.09797936 0.00000000 0.02487534 0.00000000 0.03191370 0.00000000
0.02487534 0.00000000 0.14853157 0.00000000 0.02487534 0.00000000
0.03191370 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 0.250000000 0.750000000 )
1 1
0.09797936 0.00000000 -0.02487534 0.00000000 -0.03191370 0.00000000
-0.02487534 0.00000000 0.14853157 0.00000000 0.02487534 0.00000000
-0.03191370 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 0.250000000 -0.750000000 )
1 1
0.09797936 0.00000000 0.02487534 0.00000000 -0.03191370 0.00000000
0.02487534 0.00000000 0.14853157 0.00000000 -0.02487534 0.00000000
-0.03191370 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 0.750000000 0.250000000 )
1 1
0.09797936 0.00000000 -0.03191370 0.00000000 -0.02487534 0.00000000
-0.03191370 0.00000000 0.09797936 0.00000000 0.02487534 0.00000000
-0.02487534 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 0.750000000 0.750000000 )
1 1
0.14853157 0.00000000 -0.02487534 0.00000000 -0.02487534 0.00000000
-0.02487534 0.00000000 0.09797936 0.00000000 0.03191370 0.00000000
-0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 0.750000000 -0.750000000 )
1 1
0.14853157 0.00000000 0.02487534 0.00000000 -0.02487534 0.00000000
0.02487534 0.00000000 0.09797936 0.00000000 -0.03191370 0.00000000
-0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 -0.750000000 -0.750000000 )
1 1
0.14853157 0.00000000 0.02487534 0.00000000 0.02487534 0.00000000
0.02487534 0.00000000 0.09797936 0.00000000 0.03191370 0.00000000
0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 0.750000000 -0.250000000 )
1 1
0.09797936 0.00000000 0.03191370 0.00000000 -0.02487534 0.00000000
0.03191370 0.00000000 0.09797936 0.00000000 -0.02487534 0.00000000
-0.02487534 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 -0.750000000 0.250000000 )
1 1
0.09797936 0.00000000 -0.03191370 0.00000000 0.02487534 0.00000000
-0.03191370 0.00000000 0.09797936 0.00000000 -0.02487534 0.00000000
0.02487534 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 -0.750000000 -0.250000000 )
1 1
0.09797936 0.00000000 0.03191370 0.00000000 0.02487534 0.00000000
0.03191370 0.00000000 0.09797936 0.00000000 0.02487534 0.00000000
0.02487534 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 -0.750000000 0.750000000 )
1 1
0.14853157 0.00000000 -0.02487534 0.00000000 0.02487534 0.00000000
-0.02487534 0.00000000 0.09797936 0.00000000 -0.03191370 0.00000000
0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 -0.750000000 0.250000000 )
1 1
0.09797936 0.00000000 0.03191370 0.00000000 -0.02487534 0.00000000
0.03191370 0.00000000 0.09797936 0.00000000 -0.02487534 0.00000000
-0.02487534 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 0.750000000 0.750000000 )
1 1
0.14853157 0.00000000 0.02487534 0.00000000 0.02487534 0.00000000
0.02487534 0.00000000 0.09797936 0.00000000 0.03191370 0.00000000
0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 -0.750000000 0.750000000 )
1 1
0.14853157 0.00000000 0.02487534 0.00000000 -0.02487534 0.00000000
0.02487534 0.00000000 0.09797936 0.00000000 -0.03191370 0.00000000
-0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 0.750000000 0.250000000 )
1 1
0.09797936 0.00000000 0.03191370 0.00000000 0.02487534 0.00000000
0.03191370 0.00000000 0.09797936 0.00000000 0.02487534 0.00000000
0.02487534 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 -0.750000000 -0.750000000 )
1 1
0.14853157 0.00000000 -0.02487534 0.00000000 -0.02487534 0.00000000
-0.02487534 0.00000000 0.09797936 0.00000000 0.03191370 0.00000000
-0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 -0.750000000 -0.250000000 )
1 1
0.09797936 0.00000000 -0.03191370 0.00000000 -0.02487534 0.00000000
-0.03191370 0.00000000 0.09797936 0.00000000 0.02487534 0.00000000
-0.02487534 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.750000000 -0.250000000 0.750000000 )
**************************************************************************
freq ( 1) = 5.392336 [THz] = 179.868957 [cm-1]
( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
freq ( 2) = 6.727093 [THz] = 224.391665 [cm-1]
( 0.560374 0.000000 0.609887 -0.000000 0.560374 0.000000 )
freq ( 3) = 8.791383 [THz] = 293.248982 [cm-1]
( 0.431255 -0.000000 -0.792489 0.000000 0.431255 -0.000000 )
**************************************************************************
Reference in New Issue View Git Blame Copy Permalink