[Pw_forum] Phonon calculation on bcc Te

Paolo Giannozzi 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.

paolo



More information about the Pw_forum mailing list