[CP2K:6169] k-point in CP2K

[Janos...@googlemail.com]

Dear All,

I have seen in version history that a partial implementation of k-point 
sampling is already done also for DFT in the Trunk. I grepped the source 
code for k-point, but I have found some "does not yet handle k-points" 
comments in the code. So I would like to ask if geometry optimization or 
single-point DFT energy evaluation is already available in CP2K with 
k-point sampling. I am also interested if it can be combined with libxc for 
pure functionals.
Could you also comment on the efficiency of the implementation? Have you by 
any chance compared the performance of k-point sampling of CP2K with some 
other codes like Quantum Espresso?

Thanks for the developers for implementing the new features! With every 
release I have some points less in my wishlist :).


Best regards,

Janos 




On Monday, March 2, 2015 at 2:43:45 PM UTC+1, jgh wrote:
>
> Hi 
>
> the k-point implementation in CP2K is only active for a reference 
> method (SCPTB). For all other electronic structure methods, most 
> notably KS-DFT, we hope to get it ready for one of the next releases. 
>
> best regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: 
> cp... at googlegroups.com <javascript:> 
> From: Lila Bouëssel Du Bourg 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 03/02/2015 02:02PM 
> Subject: [CP2K:6169] k-point in CP2K 
>
> Hi everyone,To make it short, what is the weight of a k-point ? If we want 
> more than one kpoint, do we just need to repeat "kpoint" with other 
> coordinates ? Are the coordinates in Brillouin zone ? What am I suppose to 
> write after "scheme" ?For exemple, if I have one cell of 5A, 5A and 10A and 
> that I want 2x2x1 kpoints, how do I implement that ?Thanks for helping ! 
> Lila 
> PS: http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html 
>
>
>
>
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