[Pw_forum] Calculations for Au

[Stefano Baroni]

Leandro: the value of the Fermi energy (as well as of any energy, for  
that matter) depends of the reference level. What you are referring to  
is probably the "Fermi energy referred to the vacuum level" (i.e. the  
work function). In order to obtain that, you need to know what the  
vacuum level is, which cannot be said from a bulk calculation only.  
This has been discussed many times on this forum, I think, as well as  
in many solid-state/electronic-structure/surface-science textbooks. If  
after reading some relevant literature you still do not understand why  
the value of the work function cannot be obtained form a bulk  
calculation, please revert to us and I will try to give you some more  
explanations ...

cheers - SB

On Sep 17, 2008, at 8:29 PM, Leandro Moreira de Campos Pinto wrote:

> Dear all,
>
> I'm trying to perform a scf calculation for Au and I obtained a value
> of Fermi Energy about ~16 eV, and in the literature I found this value
> like ~5.5 eV. What should be causing this discrepancy?
>
> Another problem occur when I use pseudopotentials generated with PWGGA
> xc. The error is: "Some wfcs were lost".
>
> I will appreciate the suggestions.
>
> Best regards,
>
> leandro
>
>
> -- 
> *****************************************
> * Leandro Moreira de Campos Pinto       *
> * Lab. Eletrocatalise, Fac. de Ciencias *
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> * http://www.fc.unesp.br/grupo_dafc     *
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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