On Jan 6, 2010, at 4:41 , vega lew wrote: > bfgs history already reset at previous step
typically this may happen very close to convergence, when the threshold for self-consistency (conv_thr) is not sufficiently strict. Try to reduce conv_thr if you are not happy with the result P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
