[Wien] Band Structure

[Sherif Yehia]

Dear Xavier

    Thank you very answer for your  answer
my crystal  is    Symmorphic crystal with inversion
symmetry
   If I understand clear so this Irrep will NOT work
in my case and I should use ONLY dots. Am I correct?.
   Best regard
 Thank you



--- Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>
wrote:

> 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
> >
> >
> >
> >  
> >
>
____________________________________________________________________________________
> > Bored stiff? Loosen up... 
> > Download and play hundreds of games for free on
> Yahoo! Games.
> > http://games.yahoo.com/games/front
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> >
>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >   
> 
> > _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 



 
____________________________________________________________________________________
Now that's room service!  Choose from over 150,000 hotels
in 45,000 destinations on Yahoo! Travel to find your fit.
http://farechase.yahoo.com/promo-generic-14795097