[Pw_forum] Calculations for Au

[Leandro Moreira de Campos Pinto]

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 *
* UNESP, P.O. Box 473                   *
* 17033-360, Bauru, SP, Brazil          *
* http://www.fc.unesp.br/grupo_dafc     *
*****************************************

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