[CP2K:6880] k-point in CP2K

[Janos...@googlemail.com]

Dear Juerg Hutter,

Thanks for the prompt reply about this promising implementation! Once it 
will be ready for use if will be very handy!

Best regards,

Janos 

On Monday, August 10, 2015 at 11:29:17 AM UTC+2, jgh wrote:
>
> Hi 
>
> the implementation is at an early stage: 
>
> - when it runs through it is not tested 
> - when it stops, it is not implemented 
>
> Some notable unimplemented features are: 
>
> - restarts 
> - most density/wavefunction propagations 
> - hybrid functionals 
> - most properties 
> - band structures 
>
> No performance data is available: I expect it to be 
> very competitive for system with about 100 atoms and many k-points. 
>
> regards 
>
> Juerg Hutter 
>
> -------------------------------------------------------------- 
> 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: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: "Jano... at googlemail.com <javascript:>" 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 08/10/2015 10:29AM 
> Subject: Re: [CP2K:6880] k-point in CP2K 
>
> 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 
>
> Winterthurerstrasse 190 
>
> CH-8057 Zürich, Switzerland 
>
> --------------------------------------------------------------- 
>
>
>
> -----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com 
>
> From: Lila Bouëssel Du Bourg 
>
> Sent by: cp... at googlegroups.com 
>
> 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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