quantum-espresso

History

pietrodelugas 2db25e7414 update of reference data for PHonon examples git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13288 c92efa57-630b-4861-b058-cf58834340f0		2017-02-07 14:07:15 +00:00
..
reference	update of reference data for PHonon examples	2017-02-07 14:07:15 +00:00
README	First batch of updates to phoon examples	2012-12-07 14:23:00 +00:00
run_example	updated references for PH examples	2016-09-23 15:29:37 +00:00

README

This example shows how to use pw.x to calculate phonons with a fully 
relativistic US-PP which includes spin-orbit effects.

The calculation proceeds as follows:

1) make a self-consistent calculation for fcc-Pt
   (input=pt.scf_ph.in, output=pt.scf_ph.out).

2) make a phonon calculation at the Gamma point (input=pt.ph.in,
   output=pt.ph.out).

3) make a phonon calculation at X (input=pt.phX.in, output=pt.phX.out).