[Wien] LDA+U

[wu at ph2.uni-koeln.de]

Is your case.dmatup file void ?
Did you run a complex calculation which needs
case.indmc file?

regards -- H. Wu

>
> Dear Wien-users,
>
> I wanted to know if it is possible to apply U in two orbitals of the same
> atom (for example d and f orbitals of the same atom). From the user guide
> and mailing list discussions it seems to be possible. But when I tried to
> do such a calculation I encountered the following problem. I am using
> Wien2k_08.2 version.
>
> The first scf cycle was OK. In the second cycle it stops at 'orb -up'
> after lapw0 saying 'error in Vorb' and in the dayfile it says 'can't open
> file 'case.dmatup' whereas in the case.dmatup the density matrices for
> both d and f orbitals are written. I don't really understand where is the
> problem.
>
> My input files are given below:
>
> case.inorb
>
>  1  1  0                     nmod, natorb, ipr
> PRATT  1.0                   BROYD/PRATT, mixing
>   1 2 2 3                    iatom nlorb, lorb
>   1                          nsic 0..AFM, 1..SIC, 2..HFM
>    0.37 0.00        U J (Ry)   Note: we recommend to use U_eff =
>    0.52 0.00        U J
>
> case.indm
> -9.                  Emin cutoff energy
>  1                   number of atoms for which density matrix is
> calculated
>  1  2  2  3          index of 1st atom, number of L's, L1
>  0 0           r-index, (l,s)index
>
>
> Thanks for any help.
>
> With regards
>
> Tulika Maitra
>
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