[Wien] Reg: Error in spin orbit calculation

[Peter Blaha]

Your case.inso file is wrong.

> WFFIL
> 4  0  0                 llmax,ipr,kpot
> -10  1.5                Emin, Emax
>      0 0 1                           h,k,l (direction of magnetization)
>   41                       number of atoms with RLO
> 1 -1.60 0.002 CONT             atom-number, E-param for RLO
> 1 -1.60 0.002 CONT             atom-number, E-param for RLO

An atom must not occur twice !!!!


> 3 -5.31 0.001 STOP             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 0  2 5 6 7 8 9                     number of atoms without SO, atomnumbers
>
> system is having only 9 elements but case.inso showing 41 elements. When i did run_lapw -so  by using this case.inso I am getting error
>
>   LAPW0 END
>   LAPW1 END
> forrtl: severe (24): end-of-file during read, unit 5, file file /home/...case/case.inso
> Image              PC                Routine            Line        Source
> lapwso             00000000004E6F1D  Unknown               Unknown  Unknown
> lapwso             00000000004E5A25  Unknown               Unknown  Unknown
> lapwso             000000000048C7A0  Unknown               Unknown  Unknown
> lapwso             00000000004501AA  Unknown               Unknown  Unknown
> lapwso             000000000044F9A0  Unknown               Unknown  Unknown
> lapwso             000000000046D90C  Unknown               Unknown  Unknown
> lapwso             000000000041E789  init_                      76  init.f
> lapwso             00000000004245F7  MAIN__                    117  lapwso.f
> lapwso             0000000000404B9C  Unknown               Unknown  Unknown
> libc.so.6          00002B538AA7776D  Unknown               Unknown  Unknown
> lapwso             0000000000404A99  Unknown               Unknown  Unknown
>
>
>   I have checked in the mailing list and observed similar kind of error (link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-March/016513.html) and found that it
> may be due to a bug of the new initso_lapw script.
>
> I manually changed the case.inso file as given below  then i did run_lapw -so it is working fine, but i do not know whether i can edit case.inso or not?. If this is not
> correct procedure, how can i remove the error??
>
>
> WFFIL
> 4  0  0                 llmax,ipr,kpot
> -10  1.5                Emin, Emax
>      0 0 1                           h,k,l (direction of magnetization)
>   9                       number of atoms with RLO
> 1 -1.60 0.002 CONT             atom-number, E-param for RLO
> 1 -1.60 0.002 CONT             atom-number, E-param for RLO
> 3 -5.31 0.001 STOP             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 4 0.30 0.000 CONT             atom-number, E-param for RLO
> 0  0 0 0 0 0 0                     number of atoms without SO, atomnumbers
>
>
> Please help me regarding this.
>
>   Thanking you
>
>
> Regards
> G.shwetha
>
>
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>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------