[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.

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