> can i simply change diagonalization='cg' and > restart the calculation?
Yes, you can, of course. bests, Eyvaz. ------------------------------------------------------------------- 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 --- On Fri, 8/29/08, anna.ferrari at unito.it <anna.ferrari at unito.it> wrote: > From: anna.ferrari at unito.it <anna.ferrari at unito.it> > Subject: Re: [Pw_forum] relax > To: eyvaz_isaev at yahoo.com, pw_forum at pwscf.org > Date: Friday, August 29, 2008, 5:24 PM > 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 > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
