[Wien] for inorb file

[quanyundi]

Which version are you using? Why do you have ipr?

On Oct 22, 2011, at 1:33 AM, "kangbugy at lycos.co.kr" <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  
> ************************************************************
> 
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