[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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