[Wien] SYMMETRY MATRIX in case.outputkgen

[Peter Blaha]

No, for some lattice types (F, hex) you cannot get a shifted mesh, since this 
could break symmetry.

I'm not sure, but I think we are NOT using the matrices printed in outputkgen, 
but the ones from the struct file. This is some old output.

HyeJung Kim schrieb:
> 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.
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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