Thank you very much Prof.Giannozi for your comment. Best regards,Payam Norouzzadeh
On Thu, Mar 29, 2012 at 3:42 AM, Paolo Giannozzi <giannozz at democritos.it>wrote: > > On Mar 28, 2012, at 21:05 , Payam Norouzzadeh wrote: > > etot_conv_thr = 1.0E-9 , >> forc_conv_thr = 1.0D-4 >> > > these are very strict thresholds, especially the first one. I do not think > you will ever need such a level of convergence > > Also note that some optimization algorithms do not honor some > convergence criteria, if I remember correclty > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120329/b68f7010/attachment.htm
