[Wien] how to choose the value of NUME?

[Stefaan Cottenier]

> The parameter NUME defines the maximal number of eigenvalues and, as  
>  it is said in the "User's Guide", has to be increased for unitcells  
>  with large number of electrons. How are the number of eigenvalues   
> and the number of electrons related? Is it true that the two   
> quantities are equal? If not, which value of NUME would guarantee an  
>  accurate treatment of a given system with a specific number of   
> electrons?

NUME > "number of electrons"/2 + 20-30%

(the dividing factor 2 is certainly there for non-spinpolarized cases  
-- I'm not sure about the spin-polarized ones, but I think also there  
it is present, as up and dn are treated independently).

Stefaan

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