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

[Conrad]

Thanks Ian,

The FAQ should have been the first place I looked!

Best regards,
Conrad

On Monday, March 14, 2016 at 10:12:44 AM UTC, IBethune wrote:
>
> 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 
>
> -- 
>
> Iain Bethune 
> Project Manager, EPCC 
>
> Email: ibe... at epcc.ed.ac.uk <javascript:> 
> Twitter: @IainBethune @PrimeGrid @CP2Kproject 
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>
> > On 14 Mar 2016, at 10:05, Conrad <cjoh... at qub.ac.uk <javascript:>> 
> 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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