[Wien] error in spaghetti -so , cannot find com.rel

[Peter Blaha]

>   I did a claculation with spin-orbit coupling (SOC), and the result is well
> convergence. However, when I calculate the bandstructure,i used the command :
>   x lapw1 -band ,
>   x spaghetti -so ,

You did not run the lapwso program ! The sequence (for non-spinpolarized 
case) is:

x lapw1 -band  (-c if you do not have inversion) : calculation without so
x lapwso                 : uses case.vector from above and adds so
x spaghetti -so          : -so tells to use case.outputso (instead of case.output1)


> then plot the bandstructure, it is strange and uncontinuous,devided into so
> many seperate parts and the symbols of high symmetry are missing.
>  I ran " x irrep -so " " x spaghetti -so ", then ,it said " FORTRAN STOP ERROR
> in comprel: cannot find com.rel " .
> Afterwards, whenever i used the spaghetti -so  command, the error message
> always took place.
> If i do  x lapw1 -band ,x irrep -so , x spaghetti -so in a new session,the
> error message came again.
> If i switch off the -so option,I can get the bandstructure ,but it is not what
> i want.
> I tried to recompiler the spaghetti program,it is good and has no error.
> Any suggestions? thank you very much.
> 
> 
> Allen
> 
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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