[Q-e-developers] Energy of one metal atom

[Abhishek Mishra]

Dear all,

I wan to calculate energy of one Cu atom, what will be your suggestion?
calculating it by placing one copper atom in a bigbox or  calculating bulk
energy and dividing it by no of atoms(4)?, in later case then whether I
need to do something with cohesive energy as well?

Many thanks in advance.

Best regards,

Abhishek Mishra
TSU, JNCASR, Bangalore
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20131118/c12f84ba/attachment.html>