[CP2K-user] [CP2K:11683] Geometry Optimization of Graphene

Krack Matthias (PSI) matthi... at psi.ch
Wed May 8 07:44:26 UTC 2019

Hi Nimali

The lattice constant b of your simulation cell is quite short with just 3.35 Angstrom for a gamma point calculation (no k points). I suggest to replicate your simulation cell at least 3 or 4 times in b direction.



From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Nimali Rathnayake
Sent: Mittwoch, 8. Mai 2019 08:01
To: cp... at googlegroups.com
Subject: [CP2K:11683] Geometry Optimization of Graphene

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,


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