quantum-espresso/examples/GRID_example
dalcorso feaaf8fe39 Filenames changed to .xml in ph.x.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6892 c92efa57-630b-4861-b058-cf58834340f0
2010-07-09 07:32:07 +00:00
..
reference Added an example to illustrate how to split a phonon calculation 2009-11-13 17:06:28 +00:00
reference_1 Added an example of GRID phonon calculation in which only q-points are split 2010-05-30 15:33:45 +00:00
README Added an example of GRID phonon calculation in which only q-points are split 2010-05-30 15:33:45 +00:00
run_example Filenames changed to .xml in ph.x. 2010-07-09 07:32:07 +00:00
run_example_1 Added an example of GRID phonon calculation in which only q-points are split 2010-05-30 15:33:45 +00:00

README

This example shows how to use ph.x on a GRID. The calculation is the
same as example06. In run_example all q-vectors and all irreps are split into
different runs. In run_example_1 all q-vectors are split into different runs.

The calculation in run_example proceeds as follows:

1) A self consistent calculation is done:
(input alas.scf.in, output alas.scf.out)

2) A preparatory phonon run with start_irr=0, last_irr=0 calculates the
displacement patterns:
(input alas.ph.in0, output alas.ph.out0)

3) ph.x is run for each representation of each q point. 
The code runs with different outdir and only the xml files are copied 
in the same outdir
(input input.#q.#irr, output output.#q.#irr)

4) A final phonon calculation collects all the dynamical matrices
 (input alas.ph.in, output alas.ph.out)

5) q2r and matdyn compute the interatomic force constants and the dispersions.

The calculation in run_example_1 proceeds as follows:

1) A self consistent calculation is done:
(input alas.scf.in, output alas.scf.out)

2) ph.x is run for each q point. 
The code runs with different outdir. This step can be done in different
machines or different processors. 
(input input.#q, output output.#q)

3) q2r and matdyn compute the interatomic force constants and the dispersions.