[Pw_forum] phonon

Swetarekha Ram swetarekharam at gmail.com
Mon Jul 2 15:19:44 CEST 2012


Dear users,

   I wrote this same previously, but I did not get any reply.
This time I am expecting some suggestion.

 I want to do the phonon-dispersion with
spin-orbit coupling.
But my doubt is ,
1. Is it compulsory that we have to choose the pseudo potential at
least for one atom of our system with spin-orbit.
If it so, then what we have to do if the corresponding pseudo
potential is not available,or we can use the UPF for all the atom.

2. For the phonon calculation, the filedyn file is writing in the xml
format if spin-orbit coupling is included, then how we will use this
for the asr calculation.

3. ASR calculation is applicable only for the Gamma point, or can we
use the asr calculation at the X or for other specific point in the
brillouin zone.

-- 
Swetarekha Ram,
Research Scholar,
Dept. of Physics,
IIT Hyderabad.



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