[Pw_forum] specific q-point with phonon splitting

Paolo Giannozzi giannozz at democritos.it
Fri Sep 21 11:25:39 CEST 2012

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
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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