2012/3/2 somayeh fotohi <somayehfotohi at yahoo.com> > Dear all, > I performed scf cslculation but end of the output file of scf appears > this massage: > > End of self-consistent calculation > convergence NOT achieved after 100 iterations: stopping > . > . > . > JOB DONE. > > what do I change in input file for obtaining correct answer? > > Many thanks for your comments and suggestions, > > Regards, > > Somayeh Fotoohi > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > Dear Somaya; Try to increase the maximum number of iteration in the SCF cycle (electron_maxstep) in NAMELIST:&ELECTRONS... or equivalently try to monitor the convergence threshold (conv_thr).
Good luck -- ============================================== Dr. Abdesalem HOUARI ------------------------------------------------------------------------------------------- Department of physics, Theoretical Physics Laboratory University of Bejaia-06000. Algeria. E-mail: abdeslam.houari at univ-bejaia.dz<http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari at univ-bejaia.dz>& habdeslam at gmail.com<http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam at yahoo.fr> https://sites.google.com/site/houariabdeslam/homepage =============================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120304/1fb04f9e/attachment.htm
