On Fri, 2012-11-02 at 10:33 +0000, Davide Tiana wrote: > why are you using such tight threshold? setting such small value > and don't care about the convergence (if you can obtain one) makes > no sense
it actually does in some cases. It often happens during a NEB run or a structural optimization that the code stops because it hasn't achieved convergence at a single step. Sometimes it is convenient to just ignore the problem and keep the code running: the problem may disappear at the next step P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
