[Pw_forum] Phonon calculation on bcc Te

[Shihn Lun]

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
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