[Wien] hybrid functionals

ali ghafari aaghafari at yahoo.com
Wed Nov 21 12:31:08 CET 2012


Dear Prof. Blaha

As you mentioned in the UG, hybrid functionals are more expensive. the issue is that we are working on PC with one processor (8 core) which is not fast enough. When I ran it for a structure with 15 atoms after 2 weeks just one scf finished while calculation has been performed with  k-parallel. what's your advise? do you think, if I do it in  mpi run it will be faster?      

Best Regards 

Ali
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