[CP2K-user] Geometry Optimization of Graphene

Nimali Rathnayake nimalira... at gmail.com
Wed May 8 06:00:48 UTC 2019


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
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