[Wien] Gd.inorb, lorb

[delamora]

Thank you professor Blaha,
         I did not answer earlier because I wanted to check other points; I did something wrong, being hexagonal it has two atoms but they are in an equivalent crystallographic position (wyckposition) and I was putting two positions in *inorb and in *indm

              Pablo

________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha at theochem.tuwien.ac.at>
Enviado: lunes, 8 de febrero de 2016 03:07 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Gd.inorb, lorb

It must be a follow-up problem.

Presumably you have a wrong case.dmatup/dn file, which must have been
created previously. Eventually your case.indm file is wrong.

For a "first time"  runsp -orb   there is no case.dmatup/dn and the orb
program would not be called at all in the first cycle.

Am 08.02.2016 um 21:47 schrieb delamora:
> Dear WIEN2k comunity
>
> I am trying to run Gd (hexagonal SG 194)
>
> I put
>
> -------------------
>
> Gd.inorb
>
>    1  2  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>    1 1 3                          iatom nlorb, lorb
>    2 1 3                          iatom nlorb, lorb
>    1                              nsic 0..AMF, 1..SIC, 2..HFM
>     0.4409819 0.0        U J (Ry)   Note: we recommend to use U_eff =
> U-J and J=0
>     0.4409819 0.0        U J (Ry)   Note: we recommend to use U_eff =
> U-J and J=0
>   ------------------
>
>
> and I get;
>
> ------------------
>
> runsp -orb
>   LAPW0 END
>
>  >   stop error
>
> -----------------------
> more Gd.outputorbup
>   Calculation of orbital potential for spin block: up
>   Type of potential:            LDA+U
>   Vorb applied to atom   1 orbit. numbers   3
>   Vorb applied to atom   2 orbit. numbers   3
>    Fully Localized Limit method
>          Atom  1 L=  3 U=  0.441 J=  0.000 Ry
>          Atom  2 L=  3 U=  0.441 J=  0.000 Ry
>    end of OP input
>   STRUCT file read
>    VSP read
>   Atom  1 L= 3 spin of potential; Lx, Ly, Lz=  0.000000  0.000000 -0.024492
>    Conflict in atom orb. number: lorb           3 ne ll           2
> --------------------------
>
>
> So my question is; In Gd.inorb the 'lorb' should be '3'? If so, then why
> I am having problems?
>
>
> Pablo
>
>
>
>
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--
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