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	Tentative fix for phonon dispersion calculations with LSDA.	2020-03-19 21:20:08 +00:00
README	Tentative fix for phonon dispersion calculations with LSDA.	2020-03-19 21:20:08 +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 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).

4) make a phonon dispersion calculation (input=pt.ph.in, output=pt.ph.out).