On Fri, 08 Jul 2011 00:38:20 +0200, Guntram Schmidt <guntram.schmidt at chemie.uni-halle.de> wrote: > I tried to optimize a crystal structure of a molecular compound and get > this strange error.
dear Guntran, It could be a small bug in the BFGS algorithm, or a compiler error or a bug in some algebra library... it's very difficult to tell and probably almost impossible to reproduce. I would just take the last optimized coordinates and bfgs thrust radius and continue (i.e. restart by hand) from there. If it happens again and/or regularly please report so we have a look at it. best regards -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
