[Pw_forum] Phonon calculation on bcc Te

Stefano de Gironcoli degironc at sissa.it
Mon Mar 21 11:45:41 CET 2005

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
>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

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