[Pw_forum] specific q-point with phonon splitting

Thomas Gruber thomas.gruber at physik.tu-freiberg.de
Fri Sep 21 12:32:21 CEST 2012

I am using Version 4.3.2 Thomas Gruber

    Please specify which version of the code you are using


    On Fri, 2012-09-21 at 11:01 +0200, Thomas Gruber wrote:
>     Dear all,
>     I am doing phonon calculations with splitting in q-points and
>     irreducible representations. Do to negative frequencies at the last
>     q-point I do some convergence test only with the last q-point. It is
>     possible to calculate the whole q-point at once without calculating the
>     other and get the frequencies with "start_q" and "last_q". But I have to
>     split into representations because the system is too big. When I run
>     final calculation with "recover=.true." then the calculation finds all
>     *.xml files but it stop the the error code:
>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>            from openfilq : error #         1
>            file LiSi.k8.q4.tr2- not found
>        %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     I found out that when I run a final calculation with several q-points
>     and "start_q=1" it works to every q-point, but if start_q is not equal
>     to 1 then I get the above error message. Why is it possible to calculate
>     a q-point at once but not with splitting?
>     Best regards,
>     Thomas Gruber

Thomas Gruber
Institut für Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany
Tel: +49 (0)3731 392006
Email: thomas.gruber at physik.tu-freiberg.de

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120921/409bd998/attachment.html>

More information about the users mailing list