[CP2K:7527] Re: how to input k-point

[Iain Bethune]

There is a summary of the current capabilities of the k-points code here:

https://www.cp2k.org/faq:kpoints

Basically, you can get total energies, forces, stresses, but not a band structure.

- Iain

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Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
Twitter: @IainBethune @PrimeGrid @CP2Kproject
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> On 14 Mar 2016, at 10:05, Conrad <cjohns... at qub.ac.uk> wrote:
> 
> Dear Rieska,
>  
> Instructions on how to compile CP2K are here:
> https://www.cp2k.org/howto:compile
> 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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