mirror of https://gitlab.com/QEF/q-e.git
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See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script Note: some trailing blanks have been removed as well by the script I used. Use "git diff -b" to see only the true changes. |
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README
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).