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