quantum-espresso/PHonon/examples/example07
pietrodelugas 2db25e7414 update of reference data for PHonon examples
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13288 c92efa57-630b-4861-b058-cf58834340f0
2017-02-07 14:07:15 +00:00
..
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 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).