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: http://users.ictp.it/~pub_off/lectures/lns024/10-giannozzi/10-giannozzi.pdf 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. HTH GS > > Best regards,Bahareh Rahmani Please supply your affiliation next time. Thanks! > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
