On Sat, 2013-05-11 at 00:37 -0400, Alexandru Bogdan Georgescu wrote: > from bfgs : error # 1 > dE0s is positive which should never happen
I have never seen (and never heard about) such an error message. Problems in the BFGS algorithm typically signal a mismatch between forces and energy. This typically happens very close to the minimum, due to insufficient scf convergence (forces are small, scf error is significant), as determined by parameters "conv_thr" and "upscale". > I'm sorry if my question is silly it is not silly, but it doesn't contain enough data to produce a better answer P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
