[Wien] Band Structure

[Rocquefelte]

Dear Sherif Yehia,

Here is attached a small part of the user guide concerning IRREP:

This program determines the irreducible representation for each 
eigenvalue and all your k-points. It is in particular usefull to analyse 
energy bands and their connectivity.
You need a valid vector file, but no other input is required. The output 
can be found in case.outputir and case.irrep. For nonmagnetic SO 
calculations you must set IPR=1 in case.inso.
The output of this program is needed when you want to draw 
bandstructures with connected lines (instead of ``dots'').
*It will not work in cases of non-symmorphic spacegroups AND k-points at 
the surface of the BZ. See also $WIENROOT/SRC_irrep/README.*

Are in this situation? If yes, you should not execute "x irrep" and you 
must continue your calculation by "x lapw2 -qtl -band" (if you want to 
project information from the atomic spheres) and then "x spaghetti".

Best Regards

Xavier


Sherif Yehia a écrit :
> Dear Wien user
>
>     I am trying to plot band structure for Rare-earth
> transition metal (spin polarized case)
>     SCF went with no problem then ran from interface
>    x lapw1 -band  -up
>    x lapw1 -band  -dn
>
>    To get band character
>    x irrep -up
>  I am having this error  
>  1-  no output in Case.irrep 
> rmprop: cannot find Rj*Ri*inv(Rj)
> 0.000u 0.000s 0:00.00 0.0%	0+0k 0+0io 237pf+0w
>  
>  I would appreciate your advice
>
>   Thank you
>
>   Sherif Yehia
>
>
>
>  
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