[Wien] Parallel execution of hybrid functional calculation

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

Re: [Wien] Parallel execution of hybrid functional calculation

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

Re: [Wien] Parallel execution of hybrid functional calculation

I don't really know. Anyway, the execution of the hf module will take between 1 and 3 orders of magnitude more time than lapw1 and lapw2. Therefore, to run lapw1 and lapw2 for FBZ in parallel will barely change the total execution time. F. Tran On Sun, 1 Sep 2013, t...@theochem.tuwien.ac.at

Re: [Wien] Parallel execution of hybrid functional calculation

Thank you for your kind reply. I have just started to examine effectiveness of the HF calculation in my system. I don't really know. Anyway, the execution of the hf module will take between 1 and 3 orders of magnitude more time than lapw1 and lapw2. I know that expensive calculations are not