[Wien] Band Structure

[Rocquefelte]

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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