[Wien] irrep and centered lattices

[torsten weissbach]

Dear Peter Blaha, dear Victor Luaca,

thank you for the prompt reactions and of course for the bug fix.

Unfortunately there is another part of irrep that puzzles me now: In  
the first few lines of case.outputir, some matrices are given. In my  
case (bcc) it reads:

  Transformations:
  From k-list in lapw1 to Cartesian coord. system (BR1)
  1.0000 0.0000 0.0000
  0.0000 1.0000 0.0000
  0.0000 0.0000 1.0000

  From k-list in lapw1 to prim. reciprocal space  (DB1)
-0.5000 0.5000 0.5000
  0.5000-0.5000 0.5000
  0.5000 0.5000-0.5000

I understand the second matrix gives the relation between Cartesian  
coordinates in .klist and the lapw1 output and the basis of the  
reciprocal lattice. But in a bcc case, these should be vectors like (0  
0.5 0.5) and so on. Or do I misunderstand this?

This output is generated in init.f of irrep, and is result of an  
inversion of the input from latgen2.f.

It is also not clear whether the transformation matrices are needed in  
the actual calculation parts of the program.

Thanks for your help,

Torsten