[CP2K:7232] Re: Solid State Structure Optimization
Nasir, R. A
n.a.r... at gmail.com
Wed Dec 9 17:04:19 CET 2015
I don't think so, as the system that I'm gonna optimize is exactly the
solid state structure. However, having your idea in hand, I try to optimize
the structure without four benzene molecules which are inside the unit cell
to see what happens.
On Wed, Dec 9, 2015 at 2:47 PM, Samuel Andermatt <
samuel.a... at student.ethz.ch> wrote:
> Given your periodic boundary conditions (11.4 box size in x direction),
> these two atoms look rather close:
> H -0.662264 7.128996 -0.522057
> H 10.745836 7.128996 -0.522057
> Could these two atoms be too close?
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