[Wien] for inorb file

[tran at theochem.tuwien.ac.at]

Yes it is right.

On Sat, 22 Oct 2011, kangbugy at lycos.co.kr wrote:

> Hi, userguides
>  
> I have a another question.
> We have to copy the inorb and indm file to calculate LDA +U.
>  
> For inorb
> -----------------------------------------------------------------
> 
>   1  2  0                 nmod, natorb, ipr
> PRATT  1.0                BROYD/PRATT, mixing
>   2 1 2                   iatom nlorb, lorb
>   5 1 2                   iatom nlorb, lorb
>   1                       nsic 0..AFM, 1..SIC, 2..HFM
>   0.1471 0.0              U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
>   0.1471 0.0              U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> -------------------------------------------------------------------
> 
> I want to input the +U for second and fifth atoms, so I adjust the file like above. This atoms have d-orbital. 
> 
> Also, for indm
> 
> --------------------------------------------------------------------
> 
> -9.                      Emin cutoff energy
>  2                       number of atoms for which density matrix is calculated
>  2  1  2                 index of 1st atom, number of L's, L1
>  5  1  2                 index of 1st atom, number of L's, L1
>  0 0                     r-index, (l,s)index 
> --------------------------------------------------------------------
> 
> I copy only this files to calculation folder.
> 
> I don't know that is right?
> 
> Can you give some advice?
> 
>  
> 
>  
> 
>  
> Aaron, Jung.                                                              Master course
> ************************************************************
> * Department of Applied physics, Korea University
> * Jochiwon, Chungnam 339-700, Korea
> 
> * e-mail: kangbugy at lycos.co.kr 
> ************************************************************
> [?usn=62295&email=kangbugy at lycos.co.kr&key=9964d56b36f0d83c12883fe1ede3b9a4$5c6718fe at pcmail3.nate.com]
>