[Wien] work function

[Peter Blaha]

Yes.
You need to perform a surface (slab) calculation with sufficient number 
of layers (typically about 5-10) and vacuum (about 20-40 bohr) and 
relate EF to the coulomb potential in the middle of the vacuum of your 
slab. This value is printed in the scf file labeled :VZERO

Yuri Kudasov schrieb:
> Dear Wien Users!
> 
> Is it possible to evaluate the electron work function
> (that is the difference between the Fermi energy and that
> of a free electron in the vacuum)
> from the result of WIEN2k calculation?
> 
> Best regards,
>  Yuri Kudasov                          mailto:kudasov at sar.ru
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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