[CP2K:8901] BCN sheet for molecular dynamics

Ralph Koitz ralph... at gmail.com
Fri Apr 7 17:41:21 UTC 2017


I'm not quite sure what exactly you are looking for, as far as input files.

For generating graphene/BN sheet structures, I'm attaching a small script
that could perhaps be helpful. You can use it as follows
    ./mkbn.py a n_x n_y

where a is the in-plane lattice constant in angstroms (around 2.5), and
n_x, n_y is the number of repeat units in x and y directions, respectively.
The output is provided in xyz format to standard output, which you can
redirect to a file.

The script gives you a hexagonal boron nitride sheet, which can be turned
into graphene by replacing B and N by C.
The second line in the file contains the 3 cell vectors for use in the
&CELL section of cp2k.

Hope that helps,

PS: Please doublecheck generated structures and use at your own risk.

On Tue, Apr 4, 2017 at 11:29 PM, <tuf6... at temple.edu> wrote:

> Hello CP2K User,
> I am looking for the input file/parameters format for my boron-nitrogen
> doped graphene (BCN) nanosheet where B and N are in equal number (like
> 100-C, 10-B, 10-N). I have files from my liquids like water and methanols
> but for solids, what I need in specific as I am interested in the rippling
> of sheet as well as the vibrational analysis (phonons) and other mechanical
> properties.
> Any help is highly appreciated.
> Thank you
> Vivek
> Temple University, USA
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Ralph Koitz
ralph... at gmail.com
+41 78 600 2093
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