Dear Yu Han Ho: 2011/6/1 yhho <yhho at pub.iams.sinica.edu.tw>
> 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? > I do not think so. But before calculation, you must know which q points you want to get. > > 2. When I run phonon-dispersion calculation, it always cost very long cpu > time. Is that normal? > Phonon calculation always costs more time than electron scf calculation. Approximately, each q point needs 3*n scf calculation(n is the number of atoms in primitive unit cell). > > 3. Can QE calculate vibration mode? > Yes , of course. > How could I set terms in ph.in to get vibration mode? > Searching in google. > And how could I plot the vibration mode from the output file? > I do not think you can plot it with QE. > > Thanks a lot. > > best regards, > Yu Han Ho > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110601/3d6fc4ae/attachment.htm
