[Pw_forum] About atomic states.

robert.guzman guzmanar at cab.cnea.gov.ar
Fri Oct 14 20:22:14 CEST 2016


Dear's QE users
I have a question about the calculation of atomic states with DFT. I 
don't understand the spherical aproximation of density when the atomic 
levels are partially filled. I looked the "Notes on pseudopotential 
generation (Paolo Giannozzi)", Martin book's, and Kohanoff book's, but 
did not found the explanation of this aproximation. Someone could help 
me with an explanation or a reference.

On other hand I built my pseudopotential using the ld1.x code but I 
don't know how this code work. Please someone could give me this 
information with a reference or a explanation.

Best Regards.

Robert Guzman.
Centro Atomico Bariloche
Phd. Student.

I apologize for my poor english




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