i 0.625 0.375 0.375
Si 0.5 0.5 0.5
Si 0.625 0.625 0.625
K_POINTS automatic
4 4 4 0 0 0
Feng
>Message: 6
>Date: Tue, 18 Jul 2017 16:59:52 +0200
>From: Paolo Giannozzi <p.gianno...@gmail.com>
>Subject: Re: [Pw_forum] Band parallelization of EXX ACE in QE 6.1
>To: PWSCF Forum <pw_forum@pwscf.org>
>Message-ID:
>
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
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
