[Wien] k points quesion?
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Mon Jul 2 10:26:59 CEST 2012
The total number of k points in the full BZ is given by the multiplication
of the three integers in parenthesis at the first line of case.klist.
On Sun, 1 Jul 2012, xiao.jianping at bccms.uni-bremen.de wrote:
> Dear All,
>
> Thanks a lot! I have used 2*2*2 k sampling in CRYSTAL code for IBZ
> (including 32 atoms, semiconducter). For your experience, if this number
> is basic sufficient for semiconducter? The property is converged already.
> Where I can check the k point number in wien2k? The case.klist is for IBZ
> or full BZ?
>
> All the best
> Jianping
>
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