[Wien] Error in Vorb

[Peter Blaha]

>  I met a problem with orbital polarization. After well converged SO
> calculations I wished to include orbital polarization for p and d states
> of four sites of my cell using ab initio calculations for the orbital
> polarization parameters. From w2web I selected FM  (my
> compound is in fact AFM with magnetic moment along [001]) and SO
> calculations and I add -orb -i 99 in the
> "expert window".
> Here follow my case.inorb (is it necessary to use case.inorb_so ???) and
> my case.indmc files (should I used case.indm ??? My case.indm is not
> suited for density matrix calculations):
> ####################################################
> case.inorb
>  2  4  0
> nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>   2 2 1 2                          iatom nlorb, lorb
>   3 2 1 2
>   4 2 1 2
>   5 2 1 2                        iatom nlorb, lorb
>   0                              nsic 0..AFM, 1..SIC, 2..HFM
>   1
>   1
>   1
>   1
>   0. 0. 1.

This file looks a little strange. You are using orbital polarization and
   2 2 1 2   This means that you want to apply OP for both p and d states???
             a) First of all I don't know if this programs really supports
                this (also for OP ?). I would think this causes your error.
             b) What is the physics behind that ? I don't think you should
                apply OP to p states.

I suggest that you try both indmc and inorb with just d-orbitals for Fe
(are all the atoms 2,3,4,5 Fe atoms ?)



>       Statement: List-Directed READ
>            Unit: 10
>    Connected To: NbFe6Ge6_2.dmatup
>            Form: Formatted
>          Access: Sequential
> Records Read   : 9
> Records Written: 0
>
> Current I/O Buffer:
>
>     2 atom density matrix
>       !
> Finally, my case.vorbdn is empty whereas case.vorbup contains a single
> line :
>  2  1  4  0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up

I guess the message is quite clear, it could not read NbFe6Ge6_2.dmatup

Did you look into this file? Does it seem ok ?

Regards

                                      P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------