Optimization of the graphene

[miguel]

Hello guys,

How can I optimize a flake of graphene (AGNR or ZGNR) with QuantumWise? I read online that there are many methods and the parameters to be set change from software to software. Can you please guide me how to do it with QuantumWise? Can you please provide me with some examples, links, etc. This is the first time I try to carry out a geometry optimization process.

Thanks,
Miguel

[ramkrishna]

Please check the tutorials http://quantumwise.com/tutorials . Here you will get the procedure to optimize a geometry. You can see "Reconstruction of the Si (100) surface". The idea to optimize structure is same for any system. You have to be only careful about the parameters  that you have to choose for a particular system. If, it is a graphene, then there are many tutorials about the calculation parameters in that link.

Regards
Ramkrishna  

[miguel]

Thank you very much.