[Wien] hubbard Us on two orbitals at the same atom

[tran at theochem.tuwien.ac.at]

Yes, your input files are correct.

On Sun, 18 Sep 2011, Bin Shao wrote:

> Dear all,
> 
> I intend to apply Us on two orbitals at the same atom, so how to set input
> files (case.inorb and case.indm)
> 
> case.inorb
> ---------------------------------------------------------------------------------------------------------------------
>   1  2  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>   1 2 L1 L2                        iatom nlorb, lorb
>   3 2 L1 L2                        iatom nlorb, lorb
>   1                              nsic 0..AFM, 1..SIC, 2..HFM
>   U1_L1_atom1 0.00         U J (Ry)   Note: we recommend to use U_eff = U-J
> and J=0
>   U2_L2_atom1 0.00
>   U1_L1_atom3 0.00         U J
>   U2_L2_atom3 0.00
> ---------------------------------------------------------------------------------------------------------------------
> 
> case.indm
> ---------------------------------------------------------------------------------------------------------------------
> -9.                      Emin cutoff energy
>  2                       number of atoms for which density matrix is
> calculated
>  1  2  L1  L2   index of 1st atom, number of L's, L1
>  3  2  L1  L2    dtto for 2nd atom, repeat NATOM times
>  0 0           r-index, (l,s)index
> ----------------------------------------------------------------------------------------------------------------------
> 
> am I right?
> 
> Thank you in advanced!
> 
> Best regards,
> 
> -- 
> Bin Shao, Ph.D. Candidate
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: bshao at mail.nankai.edu.cn
>