[CP2K:4176] Re: geo_opt_cp2k

carlo antonio pignedoli c.pig... at gmail.com
Mon Nov 12 16:31:59 UTC 2012

Hi, if this could be of help
I had the same problem only with intel 11 compiler
But I did not try with recent versions of the code + intel

On Mon, Nov 12, 2012 at 5:29 PM, flo <fsch... at pci.uzh.ch> wrote:
> Hi,
> Could you please post an input file. I was recently working on the BFGS
> optimizer trying to improve convergence. Unfortunately there seem to be some
> stability issues for some systems.
> If you experience problems there are several things to try.
> Try the latest version in trunk. I recently commited some adjustments which
> hopefully do the job. If this is the case, please let me know else try one
> of the following bits:
> TRUST_RADIUS 0.1 or smaller (this will prevent from too big steps, which can
> be problematic in the very first steps)
> USE_RAT_FUN_OPT TRUE (should help stabilizing the optimization)
> USE_MODEL_HESSIAN FALSE (will switch back to the unit matrix guess)
> All three together will restore the previous BFGS.
> Anyway, please post your structure so that I can add it to my test set.
> Cheers
> Flo
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