[Pw_forum] Pseudos conversion

Katalin Gaal-Nagy katalin.gaal-nagy at physik.uni-regensburg.de
Thu Jun 10 15:28:32 CEST 2004

Dear Paolo,

> > Take care about the factor 4*pi*r^2, which can be included
> > into the NLCC and which has to be removed.
> that's exactly the problem....do you know for sure that 
>    rho_nlcc(FHI) = \sum f_{nl} R_{nl}(r)^2
> where R_{nl} is the radial part of the KS orbitals with
> occupancies f_{nl}, i.e.
>    rho_nlcc(FHI) =  4pi r^2 rho_nlcc(UPF)
> or is it just a guess?

In my case it was clear, because the person who generated the PS told me that 
the NLCC is in the form 4*pi*r^2*charge, but I don't know if this is in general 
like this, because I guess there exist also other programs which can calculate 
som NLCC for a given potential. As soon as I know more about the NLCC from the 
fhi-code I will tell you.


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