[CP2K:3425] Re: Cell_opt Ever-expanding Cell

Axel akoh... at gmail.com
Thu Aug 18 02:21:47 UTC 2011

On Wednesday, August 17, 2011 4:25:37 PM UTC-4, Matthew wrote:
> Thanks Michal, my cell volume is still larger than the experimental value 
> (660A vs 554) but more reasonable than what I was getting without the 
> dispersion correction (778A)

have you checked how well your stress tensor is converged 
with respect to basis set and plane wave density cutoff?

converging the stress tensor is much more difficult than forces.


> On Wed, Aug 10, 2011 at 1:36 PM, Michal Kochman <mak... at yahoo.com> wrote:
>> Maybe this is a problem related to inaccurate modeling of dispersion
>> by DFT? You could try applying the empirical dispersion correction and
>> see if this solves the problem:
>> http://cp2k.berlios.de/manual/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL.html
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