AW: [Wien] still vague: "parameters in LDA+U" (ZF)

[Gerhard Fecher]

What is the difference between Ni and Cu ?


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von ZF
Gesendet: Sa 04.03.2006 10:30
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] still vague: "parameters in LDA+U"  (ZF)
 
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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