[CP2K-user] [CP2K:13231] Re: Plotting zone structure
Fabian Ducry
fabia... at gmail.com
Mon May 4 11:40:50 UTC 2020
On the x-axis there are the k-points between the symmetry points specified
in
> SPECIAL_POINT ??? #GAMA
> SPECIAL_POINT ??? #X
> SPECIAL_POINT ??? #M
> SPECIAL_POINT ??? #GAMA
> SPECIAL_POINT ??? #R
> SPECIAL_POINT ??? #M
>
>
Along the line between each of those points you have
> NPOINTS ???
>
>
k-points. The band structure plot shows the electronic energies at each of
these k-points. I strongly encurage you to read up on this topic if you
intend to use DFT in the future.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200504/ba1e9d24/attachment.htm>
More information about the CP2K-user
mailing list