[Wien] LDA+U

[Peter Blaha]

For AF NiO you 3 atoms in the cell. LDA+U should be applied ONLY to Ni, not
to Oxygen.

> To what I understand if I have (LSDA+U)
> 
> case.inorb
> 
> 1 3 0  (for 3 atoms)                             specify only 2 atoms
> PRATT 1.0
> 2 1 2                                            In CoO template the TM are
> 3 1 2                                            atom 1 and 2
> 4 1 2
> 1
> 0.5 0.01                                         This is U and J. I suggest
> 0.6 0.02                                         J=0 and of course the same 
> 0.7 0.03                                         U for all Ni atoms
> 0
> 
> then I should have a corresponding
> 
> case.indm                                        Yes, indm goes analogous to
> -9.0   Ecut                                      inorb
> 3
> 2 1 2
> 3 1 2
> 4 1 2
> 0 0
> 
> Is that right?
> 
> Regards,
> Khuong
> 
> 
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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