[Pw_forum] breaking grid of q-points and merging resulted files

Gabriele Sclauzero sclauzer at sissa.it
Tue Apr 27 08:53:56 CEST 2010

Dear Bahareh,

bahareh rahmani wrote:
> Dear All
> I am doing long run phonon calculations and because of time limitation 
> for running jobs on our cluster I am looking for a way to do 
> calculations q-point by q-point. It is not a difficult task but I don't 
> know how I can merge the resulted output to a unique output for next 
> calculations. For example, instead of doing phonon calculations using 
> ph.x for a grid of q-points like nq1=4,nq2=4,nq3=4 I am going to do 
> calculaions for 0  0 0 , then 1 0 0 and so on. The question is how I can 
> merge the files resulted from several applications of ph.x into a file 
> proper for applying q2r.x in next step?

This possibility (to split a phonon run over q-points and also over the irreps) has been 
added recently by Di Meo, Giannozzi, and Dal Corso. See here:


Probably you need to download the CVS version to have this functionality in full and to 
see the example in examples/GRID_example/ under the espresso source tree.



> Best regards,Bahareh Rahmani

Please supply your affiliation next time. Thanks!

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