[Pw_forum] How to compute surface energy and adsorbed energy ?

[Nicola Marzari]

wangqj1 wrote:
>  Dear pwscf users;
>  Could someone tell me 'how to compute surface energy and adsorbed energy '?
>  whether the surface energy is the whole energy or not ? 
>  I am looking forward to your advice .
> Thanks!
>  
>  


To follow-up on Stefano Baroni's suggestions, you could also look
at the first lectures of:

http://ocw.mit.edu/OcwWeb/Materials-Science-and-Engineering/3-320Spring-2005/CourseHome/index.htm

Both Lab 1 (classical potentials) and Lab 2 (quantum, using 
Quantum-ESPRESSO) deal with surface energies.

			nicola


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