On Thu, Nov 7, 2013 at 8:40 PM, Chukwuemeka Okoye <okoyecmi at yahoo.com> wrote: > Dear All, > > I ran an 'scf ' calculation that did not converge after 100 iterations. > Perhaps this is the maximum number allowed in the code. > Please how do I make it to run over more than 100 iteration?.
please note that a calculation with so many iterations is almost always a sign of a bad input, a typo, a misplaced flag or a bad model, which cannot be cured by increasing the number of iterations. there are some cases that are notoriously difficult to converge, but the vast majority should easily converge in less than a few 10s of iterations. axel. > > Thanks > > Chukwuemeka Okoye > > ========= > > > Chukwuemeka M I Okoye > Department of Physics and Astronomy, > University of Nigeria, > Nsukka. > Enugu State, > NIGERIA. > Phone: +234-7038766990 > +234-8053310658 > E-mail: okoyecmi at yahoo.com, cmi.okoye at unn.edu.ng > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
