On Sun, Jan 21, 2018 at 6:12 AM, Andrew Supka <[email protected]> wrote:
> If you haven't compiled with scalapack northo will always be set to 1. > I am not sure about this: in QE there is an alternative algorithm for parallel dense-matrix diagonalization. Anyway: overlaps are not printed when parallel dense-matrix diagonalization is used (it's just not implemented, and presumably it never was in this case: see routine "pprojwave"). Implementing it requires to collect the various pieces of matrices that are distributed across processors. Setting "-northo=1" should do the job (in addition to slowing down it a bit). > > Andrew Supka > Central Michigan University > > On Jan 20, 2018 8:33 PM, "Negar Ashari Astani" <[email protected]> > wrote: > > Dear Kevin, > > Could be! I figured out that whenever I run with only one processor > everything is fine. However, the parallel implementation does not write the > overlap matrix. Also the output format is different. So I ended up running > projwfc.x only on one processor! Maybe there is something wrong with the > compilation and MKL libraries as you said! > > Many thanks, > > Negar > > > -- > Negar Ashari-Astani, PhD > Sharif university of technology, > Department of Physics > Room 624 > Tel: (+98)2166164504 <+98%2021%206616%204504> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > 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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