[CP2K:4176] Re: geo_opt_cp2k

[anirban mondal]

Hi,I have attached my input file and coordinates. Please check that


On Mon, Nov 12, 2012 at 10:01 PM, carlo antonio pignedoli <
c.pig... at gmail.com> wrote:

> 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
> Carlo
>
> 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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-- 
*
Anirban Mondal
*
**
**
*Molecular Simulations Lab.*
*Jawaharlal Nehru Centre for Advanced Scientific Research*
*Bangalore-560064*
*India*
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