[CP2K:6880] k-point in CP2K

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: "Janos... at googlemail.com" 
Sent by: cp... at googlegroups.com
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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