[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.

Thanks



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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