[Pw_forum] Pseudos conversion

Paolo Giannozzi giannozz at nest.sns.it
Sun Jun 6 17:25:07 CEST 2004

On Friday 04 June 2004 16:00, Katalin Gaal-Nagy wrote:

> 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?


Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

More information about the users mailing list