Projectors in psp8

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feraguig
Posts: 2
Joined: Thu Feb 02, 2017 6:11 pm

Projectors in psp8

Post by feraguig » Thu Feb 02, 2017 6:20 pm

Hi,

Trying to understand the .psp8 format, I realized that there are more than one projector per angular momentum, regardless of the value of l (C has 2 projector for l=0, 2 for l=1...). So this number of projectors is not related with the magnetic quantum number (otherwise, for l=0, nproj should be 1, for l=1, nproj should be 3...)
So... why do we have more than 1 projector per angular momentum (if atoms have spherical symmetry)? What are exactly these projectors?

Thank you!

Fernando

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Projectors in psp8

Post by ebousquet » Thu Feb 09, 2017 10:14 am

Dear Fernando,
If you are using the pseupotentials generated with ONCVPSP (i.e. pseudo-dojo/new Abinit web site pseudos with the psp8 format), you might find some clarifications of your question in the Don Hamann paper:
http://journals.aps.org/prb/abstract/10 ... .88.085117
Best wishes,
Eric

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