On Wed, 2014-03-05 at 11:13 +0330, fateme hooshmand wrote: > Use electron_maxstep > 100,
NO. If it doesn't converge in 100 iterations, there is something wrong (in the specific case: the system must be treated as a metal) > (100 is Default ) > > > > ______________________________________________________________________ > From: "Mitul Mundra" <mitulm at iitk.ac.in> > To: "PWSCF Forum" <pw_forum at pwscf.org> > Sent: Tuesday, March 4, 2014 11:03:15 PM > Subject: [Pw_forum] Convergence problem for relax calculation > > > Dear QE users, > > > I am a beginner in electronic structure calculations and I have been > trying to do relax calculations for my system. The input and output > files are attached along with this mail. My calculations are not > converging and I have tried a number of changes discussed on our forum > earlier. I have changed the value of mixing_beta from 0.7 to 0.3, I > have also increased ecutrho from 160 to 240 to 320 as I am using > ultrasoft pseudopotentials. But all my efforts have been futile till > now. I would be extremely thankful if anyone could suggest me > something which can help my calculations converge. > > > Thanks > Mitul Mundra > Final year Dual Degree Student > Department of Chemical Engineering > IIT Kanpur > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > > f.Houshmand > Faculty of chemistry K.N.Toosi University of Technology > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222