[Wien] Band Structure

[Sherif Yehia]

  Thank you

   My space group is P6/mmm No 191
the experimental value used in the calculation for a
&c/a  are 9.452 and 0.792 a.u.

   With best regards

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

> You mention that your space-group is symmorphic
> (meaning that you have 
> no glide-planes, screw axis ...). In such a case,
> the program irrep 
> should work.
> When the space group is not symmorphic, the use of
> dots (or open 
> circles) is better, because the lines will not be
> related to symmetry 
> arguments.
> What is your space group?
> 
> Best Regards
> 
> Xavier
> 
> Yes, in such a case, the best is to use dots (or
> open circles). You can 
> also use lines, but in the case of
> 
> Sherif Yehia a écrit :
> > 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
> >>>
> >>>
> >>>
> >>>  
> >>>
> >>>       
> >
>
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