quantum-espresso/examples/example35
giannozz aef08c501a All examples can download pseudpotentials if not found
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7429 c92efa57-630b-4861-b058-cf58834340f0
2011-01-21 22:24:49 +00:00
..
reference Added an example of the use of the phonon code on the o2 molecule 2011-01-20 16:14:59 +00:00
README Added an example of the use of the phonon code on the o2 molecule 2011-01-20 16:14:59 +00:00
run_example All examples can download pseudpotentials if not found 2011-01-21 22:24:49 +00:00
run_xml_example All examples can download pseudpotentials if not found 2011-01-21 22:24:49 +00:00

README

This example tests pw.x and ph.x for the effective charges and
dielectric constants with the noncollinear or the spin-orbit part of the 
code. The collinear version for insulators with fixed total magnetization is 
also tested.

The calculation proceeds as follows:

1) make a self-consistent calculation for Si 
   (input=si.scf.in, output=si.scf.out).

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

3) make a self-consistent calculation for C
   (input=c.scf.in, output=c.scf.out).

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

5) make a self-consistent calculation for O2 molecule treated as an insulator
   with LSDA and the total magnetization per cell constrained to 2. 
   (input=o2.scf.in, output=o2.scf.out)

6) make a phonon calculation at the Gamma point and calculate the dielectric
   constant, Born effective charges in two ways and the vibrational modes
   (input=o2.phG.in, output=o2.phG.out).

7) make a self-consistent calculation for the O2 molecule treated as an 
   insulator with noncollinear magnetization. 
   (input=o2_nc.scf.in, output=o2_nc.scf.out)

8) make a self-consistent calculation for the O2 molecule treated as an 
   insulator with noncollinear magnetization. 
   (input=o2_nc.phG.in, output=o2_nc.phG.out)