[Pw_forum] Phonon calculation on bcc Te

[Shihn Lun]

Hello Gironcoli,

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.

Best regards,

Shihn-lun.
--
--- 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
> is
> >similar
> >to other calculations (PRL.v77.p1151).
> >
> >When I change the pseudopotential from
> 'Te.pz-bhs.UPF'
> >to FHI pseudopotential, the answer was not
> improved.
> >
> >And I adjusted the parameters in input files for
> many
> >days, I still didn't konw what's wrong in my input
> or
> >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


		
__________________________________ 
Do you Yahoo!? 
Yahoo! Small Business - Try our new resources site!
http://smallbusiness.yahoo.com/resources/