On Sat, 9 Aug 2008, ali jalaukhan wrote: AJ> Dear All
dear ali, AJ> I want to know about the suitable value for force-convergence AJ> threshold .Is .002 0r 0.003(Ryd/a.u) appropriate or not ? sorry, but this question is as easy to answer as whether blue or green is a suitable color for a car. as you can see from the many, many discussions in the mailing archives, the answer always depends on the kind of accuracy you expect from your calculation and how accurate your electron strucuture calculation is, and many other tiny details. if you want absolute answers, you have to change fields to philosophy or religious studies... cheers, axel. AJ> thanks AJ> Ali jalaukhan AJ> karbala university,Iraq AJ> AJ> AJ> AJ> AJ> AJ> _______________________________________________ AJ> Pw_forum mailing list AJ> Pw_forum at pwscf.org AJ> http://www.democritos.it/mailman/listinfo/pw_forum AJ> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
