[Wien] error in spin-orbit coupling

[Peter Blaha]

I've checked    initso_lapw   with this struct file and found several problems
in the current version, which lead to the reported problems.

Please find new initso_lapw  and   make_inso_lapw  scripts, which should go into
$WIENROOT.


Am 12.03.2012 06:47, schrieb Madhav Ghimire:
> Dear Wien users,
>     I have one system with eight atoms. For this, I intend to run spin-orbit coupling to the total atoms present in it. When I chose the default values in *case.inso* for
> selecting all atoms then it gives the data as appended below
> WFFIL
> 4  0  0                 llmax,ipr,kpot
> -10  1.5                Emin, Emax
>      0 0 1                           h,k,l (direction of magnetization)
>   14                       number of atoms with RLO
> 1 -1.80 0.002 CONT             atom-number, E-param for RLO
> 2 -1.80 0.002 CONT             atom-number, E-param for RLO
> 3 -1.80 0.002 CONT             atom-number, E-param for RLO
> 4 -3.45 0.001 STOP             atom-number, E-param for RLO
> 5 -3.45 0.001 STOP             atom-number, E-param for RLO
> 6 0.30 0.000 CONT             atom-number, E-param for RLO
> 6 0.30 0.000 CONT             atom-number, E-param for RLO
> 6 0.30 0.000 CONT             atom-number, E-param for RLO
> 0  7 8                     number of atoms without SO, atomnumbers
> *Now instead of total atom=8, it shows 14 with RLO and rather than having 7 and 8 atoms **in 12 and 13th row**it shows 6 atoms.
> Similarly, for the 2nd and 3rd column of 14th row, 7 and 8 is shown which in my opinion should be zero because all the atoms are selected with SO.

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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