Hi all, please see this link. http://www.democritos.it/pipermail/pw_forum/2011-December/022879.html
hope, it helps. ========================================== Sonu Kumar Phd Student,Physics Department Indian Institute of Technology ,Delhi-110016, India web:-http://www.iitd.ac.in/ ========================================== On 06/22/2012 12:59 AM, Vic Bermudez wrote: > > Here is my question. When I further reduce the threshold to 10^-8 > I get > > essentially the same energy (-19483.4930127352 Ry) as for 10^-7, but I > still > > get messages about the correction being too large. Upon convergence (at a > > 10^-8 SCF threshold) the message gives: Total force = 0.001688 > Total > > SCF correction = 0.000449 > > If I'm getting nearly-identical final energies for SCF thresholds > of 10^-7 > > and 10^-8, is there really still a problem at 10^-8 ? > > Thank you in advance for your help and advice. > > > > Best Wishes, > > Vic Bermudez > > > > Victor M. Bermudez > > Code 6876 > > U.S. Naval Research Laboratory > > 4555 Overlook Ave., S.W. > > Washington, DC 20375-5347 > > > > Phone: 202-767-6728 > > FAX: 202-767-1165 > > E-mail: victor.bermudez at nrl.navy.mil > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120622/493abc5a/attachment.htm
