quantum-espresso/examples/example24
dalcorso 81d2b3fb9b becp_type used more extensively in the phonon code.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6062 c92efa57-630b-4861-b058-cf58834340f0
2009-10-21 06:34:59 +00:00
..
reference example 24 updated 2009-07-10 15:45:01 +00:00
README More of the same 2008-08-01 06:49:09 +00:00
run_example becp_type used more extensively in the phonon code. 2009-10-21 06:34:59 +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).