[Pw_forum] Mn psuedopotential

[Emine Kucukbenli]

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. Blöchl, 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