how to input k-point

Conrad cjohns... at
Mon Mar 14 10:05:25 UTC 2016

Dear Rieska,
Instructions on how to compile CP2K are here:
If you have a specific issue with compilation, search in the Google Group - 
there's many threads about these sort of things.

Regarding the k-points, have a look at some of the big solid state texts 
like "Introduction to Solid State Physics", by Kittel. The gamma point is 
one specific "special" k-points. When your professor says you need k-points 
to get an accurate band gap, he's getting at the fact that you need to 
sample many k-points, not just the gamma point. When you see band structure 
plots, these are plots of the energy levels over many k-points, tracing a 
path through the Brillouin zone. 

I'm not sure what stage the k-point development is at in CP2K. Hopefully 
someone will jump in and help me here! I think in 3.0, you can generate a 
grid of k-points, using Monkorst-Pack or a regular grid. but I'm not sure 
if you can specify particular points, yet. The keyword is clearly there in 
the manual but I've not used it or tested it. 

On Monday, March 14, 2016 at 1:22:33 AM UTC, Rieska Amilia wrote:
> thanks for your replay mr. conrad
> i use v2.4, how can i upgrade my cp2k version? and if i'm not use gamma 
> point, what i need to get it(k-point)?
> best regards,
> Rieska
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