[Pw_forum] Three questions about phonon calculation

yhho yhho at pub.iams.sinica.edu.tw
Wed Jun 1 09:58:49 CEST 2011


Dear all,
I have some questions about Phonon calculation.

1. If I use ph.x to run the graphene phonon dispersion and pdos,
    should I use the q points which is multiple of 6 because of the hexagonal shape of grathpene crystal?

2. When I run phonon-dispersion calculation, it always cost very long cpu time. Is that normal?

3. Can QE calculate vibration mode?
    How could I set terms in ph.in to get vibration mode? 
    And how could I plot the vibration mode from the output file?

Thanks a lot.

best regards,
Yu Han Ho

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110601/f4e5a0c0/attachment.html>


More information about the users mailing list