On Oct 9, 2009, at 16:13 , Duy Le wrote: > 1. Grep total energy of last few iteration, if they are converging, > you may change the electron_maxstep to 200, 300, 5000 :)
not a good advice. Self-consistency should converge in less than 100 iterations (and it does, in non-pathological cases) P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
