[Wien] SYMMETRY MATRIX in case.outputkgen

HyeJung Kim hkim42 at uiuc.edu
Fri Aug 17 08:48:53 CEST 2007


Hello,

I'm testing a simple zincblende case(F LATTICE, NONEQUIV.ATOMS:  2216_F-43m), and seems I can't get a shifted k-mesh. The reason was traced down to case.outputkgen and noticed 'SYMMETRY MATRIX' looks funny.

  SYMMETRY MATRIX NR.  1 
     0    3  -48              
    47    0   -3
    48  -47    0
  SYMMETRY MATRIX NR.  2 
    0   -3   48     
   -47    0    3     
   -48   47    0     
  SYMMETRY MATRIX NR.  3
    0    0    0  
    0    0    0  
    0    0    0  
.................
These matrix are same for different number of k-points, and  are different from those in case.struct 24 SYMMETRY OPERATIONS, which looks fine. Is this what I suppose to see in outputkgen? Or how can I get a shift k-mesh?
Thanks.

Hyejung.


More information about the Wien mailing list