There are no special restrictions on band parallellization of exact exchange, but since this has undergone a major reorganization recently, there might be corner cases that do not work as expected. If you have a reasonably-sized case that does not behave as expected, please submit it
Paolo On Mon, Jul 17, 2017 at 11:49 PM, WF <[email protected]> wrote: > Dear everyone, > > I am trying the new EXX-ACE in QE6.1 on a system consists of 215 > atoms, and 933 electrons of spin up and 932 down, gamma point only. When no > parallelization level is specified in the command line, it runs well. With > –nb 2, it runs much faster with the same result. But with –nb 4, it gives a > wrong result in the first iteration of EXX and everything followed is > wrong. Is there any restriction of the band parallelization here? Thanks. > > > > Best regards, > > Feng > > -------------------------------------------------- > > Dr. Feng Wu > > Postdoctoral researcher > > Department of Chemistry and Biochemistry > > University of California, Santa Cruz > > Phone: 831-459-2874 <(831)%20459-2874> > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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