mirror of https://gitlab.com/QEF/q-e.git
6148f5e5c5
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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| .. | ||
| reference | ||
| reference_1 | ||
| README | ||
| run_example | ||
| run_example_1 | ||
README
This example tests the use of images in ph.x. It computes the phonon
dispersions of AlAs as in example02 and the dispersions of Al as in example14.
NB: This example requires PARA_IMAGE_PREFIX and PARA_IMAGE_POSTFIX to be
set in environment_variables file. The image calculation must run with
a number of processors equal to the number of images multiplied by the number
of processors used in the pw.x run.
The calculation (run_example) proceeds as follows:
1) make a self-consistent calculation for AlAs without images
(input=alas.scf.in, output=alas.scf.out).
2) make a phonon dispersion calculation with images. Each image calculates
a part of the q points and of the irreducible representations.
(input=alas.ph.in, output=alas.ph.out, out_1_0, ..., out_N_1, N is
the number of images).
3) make a phonon dispersion calculation without images recovering the
information from outdir/_ph0/{prefix}.phsave. This is a fast calculation
where the dynamical matrices are collected, diagonalized, and written
on the working directory.
(input=alas.ph.in1, output=alas.ph.out1).
4) The rest proceeds as in example02.
Similarly for example14. The two phonon calculations are done using
the image features and then collected.