quantum-espresso

History

Paolo Giannozzi 6148f5e5c5 Obscure line present in all examples replaced with a much simpler one. See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script Note: some trailing blanks have been removed as well by the script I used. Use "git diff -b" to see only the true changes.		2022-09-03 11:53:33 +02:00
..
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	Obscure line present in all examples replaced with a much simpler one.	2022-09-03 11:53:33 +02:00

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).