Hi, Thank you for your quick reply.
> No, with hybrid functionals the k-point parallelization is for the > k-points in case.klist_ibz only. How about the fine-grained parallelization? I can put the $para to the lines for case.klist_fbz calculations. Does this cause some problems? Shinichi On 2013/09/01, at 17:31, [email protected] wrote: > Hi, > > No, with hybrid functionals the k-point parallelization is for the > k-points in case.klist_ibz only. > > Another thing: > If you start a hybrid calculation without case.vectorhf, > case.energyhf and case.weighhf in your directory, then in order to > generate these files, during the 1st iteration lapw1 and lapw2 will > be executed one additional time compared to the next iterations. > > F. Tran > > On Sun, 1 Sep 2013, 西村 真一 wrote: > >> Dear WIEN2k users, >> >> I am trying to perform the hybrid functionals calculation with >> -hf of option like: >> $ runsp -hf -p. >> >> The version of WIEN2k is 13.1. >> >> With the -hf execution lapw1 and lapw2 with the FBZ-klist do not run in >> parallel mode, >> while the normal runsp runs in parallel mode (MPI/k-point), >> I checked the runsp script, and found that >> the lines for the calculations with FBZ-klist do not have the $para variable. >> >> We can not run the FBZ calculations with any parallel options? >> >> Thanks in advance, >> >> Shinichi Nishimura >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
