quantum-espresso

History

Paolo Giannozzi e7917e48a2 More cleanup of obsolete variables in examples		2019-02-22 22:20:39 +01:00
..
reference	update of reference data for PHonon examples	2017-02-07 14:07:15 +00:00
README	PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon	2011-09-21 13:43:24 +00:00
run_example	updated references for PH examples	2016-09-23 15:29:37 +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).