[Pw_forum] Pw_forum Digest, Vol 66, Issue 10

[Satyananda Chab]

On Mon, Dec 3, 2012 at 11:16 PM, <pw_forum-request at pwscf.org> wrote:

> For the first q-point it works, but for the last 2 q-points (maybe more)
> I get the following error message:
>      Band Structure Calculation
>       Davidson diagonalization with overlap
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from cdiaghg : error #       868
>       diagonalization (ZHEGV*) failed
>
> Can someone tell me why and what I should do to get my representations?
>
> Sincerely,
>
> Thomas Gruber
>


Dear Gruber,
I also did face this problem at one point of time.
I think it will be ok if you increase the phonon
threshold to tr2_ph=1.0d-10, it may be a little
bit high but you can try it once.

Satyananda Chabungbam
Institute of Advance Study in Science and Technology
Guwahati INDIA
csatya11 at gmail.com
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