[Wien] Gd.inorb, lorb

[Laurence Marks]

Do "cat *.error". I suspect your error is in lapw0, but I am not sure. The
error log may indicate the issue (also look in :log & *.dayfile).

On Mon, Feb 8, 2016 at 2:47 PM, delamora <delamora at unam.mx> wrote:

> 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
>
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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