[Pw_forum] Calculations of work-function of slab

[Nicola Marzari]

Hong, SamPyo wrote:
> Hi,
>  
> As the subject title says, I am intereted in calculations of workfunction for a given slab (surface). (I'm afraid that this topic may have been covered, but as I did some search on the pw_forum archive, I couldn't find a result though.)
>  
> How can workfunction be calculated in the code?  As the total potential can be calculated using pp.x (plot_num=1), can work-function be the difference between the potential energy at the vacuum (in a supercell) and the Fermi energy which is given by the code?
>  
> Thanks.
>  
> Sampyo Hong
> _______


Hi Sampyo,

here is the link:

http://www.democritos.it/pipermail/pw_forum/2006-April/003887.html

			nicola



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