Dear Simon, thanks for pointing that out. Cheers,
Guido On 03/06/2013 12:06 AM, Simon Binnie wrote: > Nope that's the wrong way around. The typo is in the documentation, > which I shall fix. > > Cheers, > > Simon > > > Sent from Samsung Mobile > > > > -------- Original message -------- > From: guido petretto <guido.petretto at cea.fr> > Date: > To: pw_forum at pwscf.org > Subject: [Pw_forum] minor bug in adaptive_thr > > > Dear QE developers, > > I believe I've discovered a minor bug in the use of the adaptive > conv_thr for EXX calculations (or at least an inconsistency between > the code and the documentation). > > Here is the description of the conv_thr_multi key: > > When adaptive_thr = .TRUE. the convergence threshold for > each scf cycle is given by: > min( conv_thr, conv_thr_multi * dexx ) > > and here is the piece of code that should deal with it: > > IF ( adapt_thr ) THEN > tr2 = MAX(tr2_multi * dexx, tr2_final) > WRITE( stdout, 9121 ) tr2 > ENDIF > > I think it should be enough to correct the code like this > tr2 = MIN(tr2_multi * dexx, tr2_final) > right? > > Thanks. > > Best regards, > > Guido Petretto > CEA, Saclay > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/8b8c503b/attachment.html
