[Pw_forum] Pseudos conversion
katalin.gaal-nagy at physik.uni-regensburg.de
Fri Jun 4 16:00:58 CEST 2004
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.
> 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.
> F. Bouyer
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