Commit 9dfed7d5 authored by dalcorso's avatar dalcorso

Added an example for the use of the input q list.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9991 c92efa57-630b-4861-b058-cf58834340f0
parent 1c5ee820
This example illustrates how to use the phonon code to calculate
the dispersions along some line or in a plane in the BZ, when it
is not possible to use the Fourier interpolation or when one
wants to check the Fourier interpolation itself.
The calculation proceeds as follows
1) make a self-consistent calculation for fcc-Al.
(input=al.scf.in, output=al.scf.out)
2) make the phonon calculation for a grid of 444 q-points and interpolates
the frequencies as in example02.
3) make the phonon calculation along some lines of the BZ and compare
the results with the interpolated frequencies.
The output can be seen in al.dispersion.ps (the Fourier interpolated
frequencies are plotted with a continous line, while the frequencies
calculated by ph.x are indicated by points).
4 4 4
8
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00
0.500000000000000E+00 -0.500000000000000E+00 0.500000000000000E+00
0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00
0.750000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00
0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00
0.000000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00
-0.500000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00
Dynamical matrix file
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 0.000000000 0.000000000 )
1 1
0.00007772 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.00007772 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.00007772 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.184949 [THz] = 6.169245 [cm-1]
( 0.623742 0.000000 0.764637 0.000000 -0.162103 0.000000 )
freq ( 2) = 0.184949 [THz] = 6.169245 [cm-1]
( -0.585672 0.000000 0.594547 0.000000 0.550911 0.000000 )
freq ( 3) = 0.184949 [THz] = 6.169245 [cm-1]
( 0.517624 0.000000 -0.248687 0.000000 0.818670 0.000000 )
**************************************************************************
Dynamical matrix file
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 -0.250000000 )
1 1
0.04987111 0.00000000 -0.02129749 0.00000000 0.02129749 0.00000000
-0.02129749 0.00000000 0.04987111 0.00000000 -0.02129749 0.00000000
0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 -0.250000000 -0.250000000 )
1 1
0.04987111 0.00000000 -0.02129749 0.00000000 -0.02129749 0.00000000
-0.02129749 0.00000000 0.04987111 0.00000000 0.02129749 0.00000000
-0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 -0.250000000 0.250000000 )
1 1
0.04987111 0.00000000 -0.02129749 0.00000000 0.02129749 0.00000000
-0.02129749 0.00000000 0.04987111 0.00000000 -0.02129749 0.00000000
0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 0.250000000 0.250000000 )
1 1
0.04987111 0.00000000 0.02129749 0.00000000 0.02129749 0.00000000
0.02129749 0.00000000 0.04987111 0.00000000 0.02129749 0.00000000
0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 -0.250000000 -0.250000000 )
1 1
0.04987111 0.00000000 0.02129749 0.00000000 0.02129749 0.00000000
0.02129749 0.00000000 0.04987111 0.00000000 0.02129749 0.00000000
0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 -0.250000000 0.250000000 )
1 1
0.04987111 0.00000000 0.02129749 0.00000000 -0.02129749 0.00000000
0.02129749 0.00000000 0.04987111 0.00000000 -0.02129749 0.00000000
-0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 0.250000000 0.250000000 )
1 1
0.04987111 0.00000000 -0.02129749 0.00000000 -0.02129749 0.00000000
-0.02129749 0.00000000 0.04987111 0.00000000 0.02129749 0.00000000
-0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 0.250000000 -0.250000000 )
1 1
0.04987111 0.00000000 0.02129749 0.00000000 -0.02129749 0.00000000
0.02129749 0.00000000 0.04987111 0.00000000 -0.02129749 0.00000000
-0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000
Diagonalizing the dynamical matrix
q = ( -0.250000000 0.250000000 -0.250000000 )
**************************************************************************
freq ( 1) = 3.546269 [THz] = 118.290797 [cm-1]
( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 )
freq ( 2) = 3.546269 [THz] = 118.290797 [cm-1]
( 0.408248 -0.000000 -0.408248 0.000000 -0.816497 0.000000 )
freq ( 3) = 6.379406 [THz] = 212.794092 [cm-1]
( -0.577350 0.000000 0.577350 -0.000000 -0.577350 0.000000 )
**************************************************************************
Dynamical matrix file
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 = ( 0.500000000 -0.500000000 0.500000000 )
1 1
0.09695090 0.00000000 -0.05128775 0.00000000 0.05128775 0.00000000
-0.05128775 0.00000000 0.09695090 0.00000000 -0.05128775 0.00000000
0.05128775 0.00000000 -0.05128775 0.00000000 0.09695090 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.500000000 0.500000000 0.500000000 )
1 1
0.09695090 0.00000000 0.05128775 0.00000000 0.05128775 0.00000000
0.05128775 0.00000000 0.09695090 0.00000000 0.05128775 0.00000000
0.05128775 0.00000000 0.05128775 0.00000000 0.09695090 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.500000000 0.500000000 0.500000000 )
1 1
0.09695090 0.00000000 -0.05128775 0.00000000 -0.05128775 0.00000000
-0.05128775 0.00000000 0.09695090 0.00000000 0.05128775 0.00000000
-0.05128775 0.00000000 0.05128775 0.00000000 0.09695090 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.500000000 0.500000000 -0.500000000 )
1 1
0.09695090 0.00000000 0.05128775 0.00000000 -0.05128775 0.00000000
0.05128775 0.00000000 0.09695090 0.00000000 -0.05128775 0.00000000
-0.05128775 0.00000000 -0.05128775 0.00000000 0.09695090 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 -0.500000000 0.500000000 )
**************************************************************************
freq ( 1) = 4.483033 [THz] = 149.537889 [cm-1]
( 0.408248 -0.000000 -0.408248 0.000000 -0.816497 0.000000 )
freq ( 2) = 4.483033 [THz] = 149.537889 [cm-1]
( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 )
freq ( 3) = 9.371070 [THz] = 312.585248 [cm-1]
( -0.577350 0.000000 0.577350 -0.000000 -0.577350 0.000000 )
**************************************************************************
Dynamical matrix file
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 0.500000000 0.000000000 )
1 1
0.04130793 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.10457454 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 0.04130793 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 -0.500000000 0.000000000 )
1 1
0.04130793 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.10457454 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 0.04130793 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.500000000 0.000000000 0.000000000 )
1 1
0.10457454 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.04130793 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.04130793 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.500000000 )
1 1
0.04130793 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.04130793 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.10457454 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 -0.500000000 )
1 1
0.04130793 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.04130793 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.10457454 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.500000000 0.000000000 0.000000000 )
1 1
0.10457454 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.04130793 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.04130793 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.500000000 0.000000000 )
**************************************************************************
freq ( 1) = 4.263887 [THz] = 142.227976 [cm-1]
( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
freq ( 2) = 4.263887 [THz] = 142.227976 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
freq ( 3) = 6.784252 [THz] = 226.298294 [cm-1]
( 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 )
**************************************************************************
Dynamical matrix file
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
0.10012117 0.00000000 -0.02423963 0.00000000 0.03366862 0.00000000
-0.02423963 0.00000000 0.14650238 0.00000000 -0.02423963 0.00000000
0.03366862 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 -0.250000000 -0.750000000 )
1 1
0.10012117 0.00000000 -0.02423963 0.00000000 -0.03366862 0.00000000
-0.02423963 0.00000000 0.14650238 0.00000000 0.02423963 0.00000000
-0.03366862 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 -0.250000000 -0.750000000 )
1 1
0.10012117 0.00000000 0.02423963 0.00000000 0.03366862 0.00000000
0.02423963 0.00000000 0.14650238 0.00000000 0.02423963 0.00000000
0.03366862 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 -0.250000000 0.750000000 )
1 1
0.10012117 0.00000000 0.02423963 0.00000000 -0.03366862 0.00000000
0.02423963 0.00000000 0.14650238 0.00000000 -0.02423963 0.00000000
-0.03366862 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 0.250000000 -0.750000000 )
1 1
0.10012117 0.00000000 -0.02423963 0.00000000 0.03366862 0.00000000
-0.02423963 0.00000000 0.14650238 0.00000000 -0.02423963 0.00000000
0.03366862 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 0.750000000 -0.750000000 )
1 1
0.14650238 0.00000000 -0.02423963 0.00000000 0.02423963 0.00000000
-0.02423963 0.00000000 0.10012117 0.00000000 -0.03366862 0.00000000
0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 0.750000000 -0.250000000 )
1 1
0.10012117 0.00000000 -0.03366862 0.00000000 0.02423963 0.00000000
-0.03366862 0.00000000 0.10012117 0.00000000 -0.02423963 0.00000000
0.02423963 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 0.250000000 0.750000000 )
1 1
0.10012117 0.00000000 0.02423963 0.00000000 0.03366862 0.00000000
0.02423963 0.00000000 0.14650238 0.00000000 0.02423963 0.00000000
0.03366862 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 0.250000000 0.750000000 )
1 1
0.10012117 0.00000000 -0.02423963 0.00000000 -0.03366862 0.00000000
-0.02423963 0.00000000 0.14650238 0.00000000 0.02423963 0.00000000
-0.03366862 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 0.250000000 -0.750000000 )
1 1
0.10012117 0.00000000 0.02423963 0.00000000 -0.03366862 0.00000000
0.02423963 0.00000000 0.14650238 0.00000000 -0.02423963 0.00000000
-0.03366862 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 0.750000000 0.250000000 )
1 1
0.10012117 0.00000000 -0.03366862 0.00000000 -0.02423963 0.00000000
-0.03366862 0.00000000 0.10012117 0.00000000 0.02423963 0.00000000
-0.02423963 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 0.750000000 0.750000000 )
1 1
0.14650238 0.00000000 -0.02423963 0.00000000 -0.02423963 0.00000000
-0.02423963 0.00000000 0.10012117 0.00000000 0.03366862 0.00000000
-0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 0.750000000 -0.750000000 )
1 1
0.14650238 0.00000000 0.02423963 0.00000000 -0.02423963 0.00000000
0.02423963 0.00000000 0.10012117 0.00000000 -0.03366862 0.00000000
-0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 -0.750000000 -0.750000000 )
1 1
0.14650238 0.00000000 0.02423963 0.00000000 0.02423963 0.00000000
0.02423963 0.00000000 0.10012117 0.00000000 0.03366862 0.00000000
0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 0.750000000 -0.250000000 )
1 1
0.10012117 0.00000000 0.03366862 0.00000000 -0.02423963 0.00000000
0.03366862 0.00000000 0.10012117 0.00000000 -0.02423963 0.00000000
-0.02423963 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 -0.750000000 0.250000000 )
1 1
0.10012117 0.00000000 -0.03366862 0.00000000 0.02423963 0.00000000
-0.03366862 0.00000000 0.10012117 0.00000000 -0.02423963 0.00000000
0.02423963 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 -0.750000000 -0.250000000 )
1 1
0.10012117 0.00000000 0.03366862 0.00000000 0.02423963 0.00000000
0.03366862 0.00000000 0.10012117 0.00000000 0.02423963 0.00000000
0.02423963 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 -0.750000000 0.750000000 )
1 1
0.14650238 0.00000000 -0.02423963 0.00000000 0.02423963 0.00000000
-0.02423963 0.00000000 0.10012117 0.00000000 -0.03366862 0.00000000
0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.750000000 -0.750000000 0.250000000 )
1 1
0.10012117 0.00000000 0.03366862 0.00000000 -0.02423963 0.00000000
0.03366862 0.00000000 0.10012117 0.00000000 -0.02423963 0.00000000
-0.02423963 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 0.750000000 0.750000000 )
1 1
0.14650238 0.00000000 0.02423963 0.00000000 0.02423963 0.00000000
0.02423963 0.00000000 0.10012117 0.00000000 0.03366862 0.00000000
0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.250000000 -0.750000000 0.750000000 )
1 1
0.14650238 0.00000000 0.02423963 0.00000000 -0.02423963 0.00000000
0.02423963 0.00000000 0.10012117 0.00000000 -0.03366862 0.00000000
-0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 0.750000000 0.250000000 )
1 1
0.10012117 0.00000000 0.03366862 0.00000000 0.02423963 0.00000000
0.03366862 0.00000000 0.10012117 0.00000000 0.02423963 0.00000000
0.02423963 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.250000000 -0.750000000 -0.750000000 )
1 1
0.14650238 0.00000000 -0.02423963 0.00000000 -0.02423963 0.00000000
-0.02423963 0.00000000 0.10012117 0.00000000 0.03366862 0.00000000
-0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.750000000 -0.750000000 -0.250000000 )
1 1
0.10012117 0.00000000 -0.03366862 0.00000000 -0.02423963 0.00000000
-0.03366862 0.00000000 0.10012117 0.00000000 0.02423963 0.00000000
-0.02423963 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.750000000 -0.250000000 0.750000000 )
**************************************************************************
freq ( 1) = 5.408101 [THz] = 180.394846 [cm-1]
( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
freq ( 2) = 6.807154 [THz] = 227.062200 [cm-1]
( 0.543672 0.000000 0.639408 0.000000 0.543672 0.000000 )
freq ( 3) = 8.776492 [THz] = 292.752265 [cm-1]
( 0.452130 -0.000000 -0.768868 0.000000 0.452130 -0.000000 )
**************************************************************************
Dynamical matrix file
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 = ( 0.500000000 0.000000000 0.500000000 )
1 1
0.10956315 0.00000000 0.00000000 0.00000000 0.05569331 0.00000000
-0.00000000 0.00000000 0.09694988 0.00000000 0.00000000 0.00000000
0.05569331 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.500000000 0.000000000 0.500000000 )
1 1
0.10956315 0.00000000 0.00000000 0.00000000 -0.05569331 0.00000000
-0.00000000 0.00000000 0.09694988 0.00000000 -0.00000000 0.00000000
-0.05569331 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.500000000 0.000000000 -0.500000000 )
1 1
0.10956315 0.00000000 0.00000000 0.00000000 0.05569331 0.00000000
-0.00000000 0.00000000 0.09694988 0.00000000 0.00000000 0.00000000
0.05569331 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.500000000 0.000000000 -0.500000000 )
1 1
0.10956315 0.00000000 0.00000000 0.00000000 -0.05569331 0.00000000
-0.00000000 0.00000000 0.09694988 0.00000000 -0.00000000 0.00000000
-0.05569331 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.500000000 -0.500000000 )
1 1
0.09694988 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.10956315 0.00000000 -0.05569331 0.00000000
0.00000000 0.00000000 -0.05569331 0.00000000 0.10956315 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.500000000 0.500000000 0.000000000 )
1 1
0.10956315 0.00000000 -0.05569331 0.00000000 -0.00000000 0.00000000
-0.05569331 0.00000000 0.10956315 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.09694988 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.500000000 0.500000000 )
1 1
0.09694988 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.10956315 0.00000000 0.05569331 0.00000000
-0.00000000 0.00000000 0.05569331 0.00000000 0.10956315 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 -0.500000000 -0.500000000 )
1 1
0.09694988 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.10956315 0.00000000 0.05569331 0.00000000
-0.00000000 0.00000000 0.05569331 0.00000000 0.10956315 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.500000000 0.500000000 0.000000000 )
1 1
0.10956315 0.00000000 0.05569331 0.00000000 0.00000000 0.00000000
0.05569331 0.00000000 0.10956315 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.09694988 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.500000000 -0.500000000 0.000000000 )
1 1
0.10956315 0.00000000 -0.05569331 0.00000000 -0.00000000 0.00000000
-0.05569331 0.00000000 0.10956315 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.09694988 0.00000000
Dynamical Matrix in cartesian axes
q = ( -0.500000000 -0.500000000 0.000000000 )
1 1
0.10956315 0.00000000 0.05569331 0.00000000 0.00000000 0.00000000
0.05569331 0.00000000 0.10956315 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.09694988 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 -0.500000000 0.500000000 )
1 1
0.09694988 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.10956315 0.00000000 -0.05569331 0.00000000
0.00000000 0.00000000 -0.05569331 0.00000000 0.10956315 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.000000000 0.500000000 )
**************************************************************************
freq ( 1) = 4.869248 [THz] = 162.420621 [cm-1]
( 0.707107 0.000000 0.000000 0.000000 -0.707107 0.000000 )
freq ( 2) = 6.532248 [THz] = 217.892329 [cm-1]
( 0.000000 0.000000 -1.000000 0.000000 -0.000000 0.000000 )
freq ( 3) = 8.528413 [THz] = 284.477246 [cm-1]
( 0.707107 0.000000 -0.000000 0.000000 0.707107 0.000000 )
**************************************************************************
Dynamical matrix file
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
0.08320659 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 0.22706537 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.08320659 0.00000000
Dynamical Matrix in cartesian axes
q = ( -1.000000000 0.000000000 0.000000000 )
1 1
0.22706537 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.08320659 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.08320659 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 -1.000000000 )
1 1
0.08320659 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.08320659 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.22706537 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.051567 [THz] = 201.858557 [cm-1]
( 0.000000 -0.000000 -0.000000 0.000000 -1.000000 0.000000 )
freq ( 2) = 6.051567 [THz] = 201.858557 [cm-1]
( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
freq ( 3) = 9.996880 [THz] = 333.460010 [cm-1]
( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 )
**************************************************************************
Dynamical matrix file
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 = ( -0.500000000 -1.000000000 0.000000000 )
1 1
0.09634491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.13904790 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.13904790 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 1.000000000 0.500000000 )
1 1
0.13904790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.13904790 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.09634491 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 -1.000000000 -0.500000000 )
1 1
0.13904790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.13904790 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.09634491 0.00000000
Dynamical Matrix in cartesian axes
q = ( 0.500000000 1.000000000 0.000000000 )
1 1
0.09634491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.13904790 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.13904790 0.00000000
Dynamical Matrix in cartesian axes
q = ( -1.000000000 -0.500000000 0.000000000 )