On Fri, 13 Mar 2009 15:07:22 +0100, <pc229 at kent.ac.uk> wrote: > Thanks for the reply, > buT I am still thinking that should be a bug in the optimizer, since I > also tried to run my system like a metal and nothing gonna change.
If I were you, I would try without the "cell_dofree" option, which has not been maintained in awhile, to the point I'm not sure it is working as it should, especially for BFGS. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
