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 PHonon/examples/example07 to test noncollinear-magnetic calculations	2020-07-15 18:09:23 +02:00
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 pw.x and ph.x in several cases that require the 
noncollinear or the spin-orbit part of the code together with the gga.
ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga,
and to calculate the phonons at X and Gamma of fcc-Ni to test the magnetic 
case with gga with or without spin-orbit. 

The calculation proceeds as follows:

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

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

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

4) make a self-consistent calculation for fcc-Ni in the noncollinear case
   (input=ni.scf.in, output=ni.scf.out).

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

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

7) make a self-consistent calculation for fully relativistic fcc-Ni 
  (input=ni_so.scf.in, output=ni_so.scf.out).

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

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