[Pw_forum] Phonon calculation on bcc Te
lsl0426 at yahoo.com
Sat Mar 26 19:14:38 CET 2005
Thanks for your response, and I had found out why the
phonon frequencies were not similar to other
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
Then, I got the answer that I wanted.
--- Stefano de Gironcoli <degironc at sissa.it> wrote:
> Shihn Lun wrote:
> >Hello all,
> >I want to do phonon calculations on bcc Te, but I
> >still could not obtain the phonon frequencies which
> >to other calculations (PRL.v77.p1151).
> >When I change the pseudopotential from
> >to FHI pseudopotential, the answer was not
> >And I adjusted the parameters in input files for
> >days, I still didn't konw what's wrong in my input
> >other setup.
> >Anyone could give me some suggestions ?
> >Thanks in advance,
> >Shihn Lun.
> How many k-points are you using ?
> In the PRL paper 112 monkhorst-pack points are used
> in the bcc cell.
> I include them if you want to try.
> best regards,
> Stefano de Gironcoli
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