[Pw_forum] *UPF - Easy Question

[Paolo Giannozzi]

On Jan 15, 2008, at 3:27 , Paul M. Grant wrote:
> Occasionally I see “asterisks” on the principal quantum number  
> label in UPF PP representations such as the following for OPBE_nc.UPC:
>
> nl pn  l   occ
>
> *S  0  0  2.00
>
> *P  0  1  3.00
>
> And others, some “translated” from FHI and Opium.
>

this typically happens when other formats are converted into UPF.
Very often the information on the principal quantum number is missing
in the original format, so the (software) converter puts a *. It is the
task of the (human) converter to edit the file and put the correct value
of N (which, by the way, is not used in any actual calculation, but may
be shown in the output of some types of calculations).

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222