quantum-espresso/PHonon/examples/example07
dalcorso 74bb032764 Cleanup of the phonon examples 07 08 09 10 11 updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10727 c92efa57-630b-4861-b058-cf58834340f0
2014-02-05 16:49:14 +00:00
..
reference A few more updated examples 2012-12-07 15:31:23 +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 Cleanup of the phonon examples 07 08 09 10 11 updated. 2014-02-05 16:49:14 +00:00
run_xml_example examples deleted, environment_variables moved to main dir, all run_examples changed 2012-02-08 19:11:33 +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).