Index of /espresso_v6.1/i386_linux26/qe-6.1/Examples/PHonon/Image_example
Name Last modified Size Description
Parent Directory 03-Mar-2017 02:09 -
run_example_1 03-Mar-2017 01:46 7k
run_example 03-Mar-2017 01:46 6k
reference_1/ 03-Mar-2017 01:46 -
reference/ 03-Mar-2017 01:46 -
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.