On Apr 1, 2010, at 22:19 , German Samolyuk wrote: > I'm trying to optimize structure correspondent to quadrupole of > dislocation in bcc Fe. > The electronic system did not converge after 50 iterations.
there isn't anything obviously wrong in your input, apart from a cutoff (20Ry) that looks to me a little bit too small. You should try first a smaller supercell and experiment a bit with that: it is easier to spot problems and to find solutions without extensive damage to your computer budget P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
