Hello Dr. Giannozzi, The FHI pseudopotential ( abinit website supplied) could yield the good phonon on bcc Te, but Te.pz-bhs.UPF couldn't.
In addition, the FHI pseudopotential (abinit website) couldnt directly be used by pwscf so we must modify the files before performing. Best regards, Shihn-lun. -- --- Paolo Giannozzi <giannozz at nest.sns.it> wrote: > On Saturday 26 March 2005 19:14, Shihn Lun wrote: > > > Thanks for your response, and I had found out why > the > > phonon frequencies were not similar to other > > calculations (PRL.v77.p1151). > > I changed the pseudopotential from > > 'Te.pz-bhs.UPF'(pwscf website supplied) to FHI > > pseudopotential on the phonon calculations of Te, > > but the FHI pseudopotential that I used was from > > abinit website. > > Then, I got the answer that I wanted. > > could you please elaborate on that? Which > pseudopotential gives > the correct results? is Te.pz-bhs.UPF yielding good > or bad phonons? > It is very important for us to know if any of the > pseudopotentials on > the pwscf web site gives bad results. > > paolo > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Yahoo! Mail - 250MB free storage. Do more. Manage less. http://info.mail.yahoo.com/mail_250
