[Pw_forum] how to conver to unit of eV/atom in supercell?

[Gabriele Sclauzero]

Wong Kelvin wrote:
> Dear all
>  
> when i calculate a single atomc Cu primitive cell, the energy is ~ -87 

What are you trying to compute? An isolated atom or a bulk phase? In any case, if you are 
using pseudopotentials the total energy has not any physical meaning by itself. What is 
physically relevant are energy differences.

> Ry. How to convert it to the eV/atom which normally is around -3.7 eV?

Where did you get this value of -3.7 and what does it actually refer to? I mean, to which 
physical quantity?


GS


>  
> Thanks
> Wong
> 
> 
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