To start with, you have only one projector per angular momentum channel in this paw pseudopotential. Is this really what you want?
4S 1 0 2.00 0.00 2.50 2.60 0.00 3D 3 2 5.00 0.00 1.80 2.60 0.00 4P 2 1 0.00 0.00 2.60 2.60 0.00 Here are some very good reads on the topic: ?Projector augmented-wave method?, P. E. Bl?chl, Phys. Rev. B. 50, 17953 (1994) From ultrasoft pseudopotentials to the projector augmented-wave method, Kresse & Joubert, Phys. Rev. B 59, 1758?1775 (1999) Prof. Blochl's slides http://online.kitp.ucsb.edu/online/cem02/bloechl/pdf/Bloechl.pdf best, emine kucukbenli, postdoc at theos, epfl, switzerland
