[Pw_forum] Phonon calculation on bcc Te
giannozz at nest.sns.it
Mon Mar 28 15:51:18 CEST 2005
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.
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