[CP2K:6169] k-point in CP2K

[Lila Bouëssel Du Bourg]

Ah ok, that's why it didn't work for me. Well, thanks for this answer 
anyway!

Lila

Le lundi 2 mars 2015 14:43:45 UTC+1, jgh a écrit :
>
> 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 
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> --------------------------------------------------------------- 
>
> -----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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