mirror of https://gitlab.com/QEF/q-e.git
19 lines
797 B
Plaintext
19 lines
797 B
Plaintext
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).
|