[Pw_forum] Convergence not achieved after 100 iterations

[Giovanni Cantele]

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