[Wien] Reg: Error in spin orbit calculation

[shwetha gummula]

Dear Prof. Peter Blaha & WIEN2k Users,


           I am doing spin-orbit calculations for the orthorhombic system.
I am using the wien2k 11 version. I have applied spin orbit coupling for
all the elements (default), case.inso file is showing like this

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
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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