On 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?. > > 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 Variable electron_maxstep as explained here: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3121083 Giovanni -- **** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele http://www.nanomat.unina.it
