mirror of https://gitlab.com/QEF/q-e.git
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6892 c92efa57-630b-4861-b058-cf58834340f0 |
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reference | ||
reference_1 | ||
README | ||
run_example | ||
run_example_1 |
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.