[Pw_forum] *UPF - Easy Question
giannozz at nest.sns.it
Tue Jan 15 08:59:06 CET 2008
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 Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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