quantum-espresso/PHonon/examples/example10
Paolo Giannozzi 350939388c Misspell 2020-03-26 10:24:56 +01:00
..
reference update of reference data for PHonon examples 2017-02-07 14:07:15 +00:00
README Misspell 2020-03-26 10:24:56 +01:00
run_example Phonon example10 updated. Reference updated. 2014-04-09 14:00:22 +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 phonon calculation at the Gamma point for the O2 molecule
   treated as an insulator with noncollinear magnetization. 
   (input=o2_nc.phG.in, output=o2_nc.phG.out)