Thank you very much. Han
On Thu, April 8, 2010 2:20 am, Paolo Giannozzi wrote: > Han Hsu wrote: > >> energy old = -1350.7860624581 Ry >> energy new = -1350.7860605130 Ry > > sometimes, very close to convergence, numerical noise > on forces confuses the bfgs algorithm. You are at almost > perfect convergence anyway. > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
