quantum-espresso

History

giannozz aef08c501a All examples can download pseudpotentials if not found git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7429 c92efa57-630b-4861-b058-cf58834340f0		2011-01-21 22:24:49 +00:00
..
reference	example 32 updated.	2009-07-10 15:27:41 +00:00
README	Added an example of ph.x with PAW.	2008-12-03 09:22:07 +00:00
run_example	All examples can download pseudpotentials if not found	2011-01-21 22:24:49 +00:00
run_xml_example	All examples can download pseudpotentials if not found	2011-01-21 22:24:49 +00:00

README

This example tests ph.x together with PAW.

The calculation proceeds as follows:

1) make a self-consistent calculation for C
   (input=c.scf.in, output=c.scf.out).

2) make a phonon calculation for C at the Gamma point (input=c.phG.in,
   output=c.phG.out).

3) make a phonon calculation for C at the X point (input=c.phX.in,
   output=c.phX.out).

4) make a self-consistent calculation for ch4 in a small box
   (input=ch4.scf.in, output=ch4.scf.out).

5) make a phonon calculation at the Gamma point (input=ch4.phG.in,
   output=ch4.phG.out).