[Wien] Optimal k-point

[Rocquefelte]

Dear Taiiebeh,

As I already mentioned to you your dispersion will be only in one 
direction. So you simply have to increase the number of k-point in one 
direction.
The method is then quite trivial, increase the number of k-points 
progressively, plot the total energy as a function of k-points and then 
you will be able to choose the number of k-points allowing to have a 
converged total energy.

Just a last remark, if the lattice parameter along the CNT direction is 
very small (let say 3 angströms) it will correspond to a very big 
reciprocal lattice vector and as a consequence you will need many 
k-points in this direction to have a converged result.

So just try and see

Regards

Xavier

taiiebeh molarooy a écrit :
> Dear wien users,
> Hi, in wien2k How we can find the optimal k-point for 1D systems?
> Thanks in advance,
> Best Wishes.
>
> ------------------------------------------------------------------------
> Looking for last minute shopping deals? Find them fast with Yahoo! 
> Search. 
> <http://us.rd.yahoo.com/evt=51734/*http://tools.search.yahoo.com/newsearch/category.php?category=shopping> 
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080318/0de4eac2/attachment.html