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

Matthew Harrigan per... at gmail.com
Wed Aug 17 20:25:37 UTC 2011

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)

On Wed, Aug 10, 2011 at 1:36 PM, Michal Kochman <mako... 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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