[Wien] Inclusion f-states for La atom reg.

yedu kondalu nykondalu at gmail.com
Thu Nov 22 11:51:00 CET 2012


Dear all,

I am working on La based compounds. I want to investigate the properties of
these compounds with and without inclusion of f-states for La atom.

I made the the following changes in the case.inst file to include f-states
for La-atom.

La
Xe *3*
*4, 3,0.0  N
4, 3,0.0  N *
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N

I want to confirm myself ,  it is correct or not ? Can some one help me in
this regard.

Thanks in advance

Regards
Yedukondalu
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