[Wien] K-point not treated with irrep when calculating band structure

[Peter Blaha]

It could be because you have a non-symmorphic spacegroup, and for such
groups irrep does not support k-points at the BZ surface.

Am 30.08.2011 02:32, schrieb 王静:
> Hi! everyone,
> When I am calculating bands structure, the following tips appear after "x spaghetti -up":
> 
> number of k-points read in case.vector=          51
>   k-point nr            1  not treated with irrep
>   k-point nr           31  not treated with irrep
>   k-point nr           32  not treated with irrep
>   k-point nr           33  not treated with irrep
>   k-point nr           34  not treated with irrep
>   k-point nr           35  not treated with irrep
>   k-point nr           36  not treated with irrep
>   k-point nr           37  not treated with irrep
>   k-point nr           38  not treated with irrep
>   k-point nr           39  not treated with irrep
>   k-point nr           40  not treated with irrep
>   k-point nr           41  not treated with irrep
>   here          30 Cs
> SPAGH END
> 0.228u 0.320s 0:00.56 96.4%	0+0k 0+0io 0pf+0w
> 
> Is there something wrong with the .klist_band file? or others?
> Could anyone help? Thanks in advance!
> 
> 	
> 
>                      J. Wang
> 　　　　　　　　wangjingjing at ciac.jl.cn
> 　　　　　　　　　　2011-08-30
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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Austria
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