[Pw_forum] Pseudos conversion

[Katalin Gaal-Nagy]

Dear F. Bouyer,

there are (to my knowledge) no automatics in order to put the NLCC into the 
UPF-file. Usually you have the NLCC in some additional file, not in the 
fhi-file. So you convert the "usual" fhi-file with fhi2upf and then you simply 
put the values of the NLCC by hand to the file between the <PP_NLCC> and the 
</PP_NLCC> expressions. Take care about the factor 4*pi*r^2, which can be 
included into the NLCC and which has to be removed. The format of the NLCC is 
written in the file UPF in the upftools-directory.

Have fun,
Katalin



>
> Dear PWscf users,
>  
> I would like to know if anyone had make changes in the fhi2upf program (in
> the upftools directory) in order to have the NLCC core corrections.
> Many thanks in advance.
>  
> Regards,
>  
> F. Bouyer