[CP2K-user] Geometry Optimization of Graphene

[Nimali Rathnayake]

Dear All,

I am trying to run a geometry optimization calculation for graphene sheet.
I have attached the INPUT file herewith.

After completing the program I visualized the structure using VMD with the
generated .XYZ coordinates. But, I couldn't see a nice structure and it has
lost the hexagonal shape in the benzene rings, I have attached a image of
the graphene structure.

I am expecting all your help to fix this. I am really grateful for your
help.

-- 
Thank you,

Best Regards,

Nimali
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190508/690969eb/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1LG.inp
Type: application/octet-stream
Size: 4203 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190508/690969eb/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1LG.PNG
Type: image/png
Size: 58051 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190508/690969eb/attachment.png>