[Wien] still vague: "parameters in LDA+U" (ZF)
ZF
zhaofangavin at sohu.com
Sat Mar 4 10:30:46 CET 2006
Dear Stefaan Cottenier and Gerhard H Fecher:
I still can't quite understand the "nlorb, lorb" parameters from the userguide. If for Ni atoms(or ions),they are set to be 1, 2 respectively, what about these parameters for Cu atom?
> NiO.inorb
> 1 2 0 nmod, natorb, ipr
> PRATT,1.0 mixmod, amix
> 1 1 2 iatom nlorb, lorb
> 2 1 2 iatom nlorb, lorb
> 1 nsic (LDA+U(SIC) used)
> 0.59 0.07 U J
> 0.59 0.07 U J
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