the starting geometry has been alredy optimized with another code at the third step i got an increased energy and afterwards the run crashed..
can i simply change diagonalization='cg' and restart the calculation? > > > ------------------ Messaggio originale ------------------- > Oggetto: Re: [Pw_forum] relax > Da: "Eyvaz Isaev" <eyvaz_isaev at yahoo.com> > Data: Ven, 29 Agosto 2008, 2:52 pm > A: "PWSCF Forum" <pw_forum at pwscf.org> > ---------------------------------------------------------- > > Dear Anna, > > --- On Fri, 8/29/08, anna.ferrari at unito.it > <anna.ferrari at unito.it> wrote: > >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> from davcio : error # 12 >> i/o error in davcio >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> the error in the diagonalization is connected with the >> negative charge? > > This one is really very Frequently Asked Question. Please > have look at the UserGude (Troubleshooting section). > > I do not think it is connected to small negative charge, > rather it might be connected to the structure you study. > If you are absolutely sure your structure is correct then > add diagonalization='cg' line into your script. > >> what can i do to avoid this error? > > see before. > >> thanks again > > Thanks providing your affiliation. > >> anna >> >> > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of > Steel & Alloys, Russia, > Department of Physics, Chemistry, and Biology (IFM), > Linkoping University, Sweden > Condensed Matter Theory Group, Uppsala University, Sweden > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, > eyvaz_isaev at yahoo.com > >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
