[CP2K:7255] k-point sampling for hybrid DFT functional

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

Hi

some basic functionality for PBE k-points is available.

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
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-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: jiabo 
Sent by: cp... at googlegroups.com
Date: 12/17/2015 10:34PM
Subject: Re: [CP2K:7255] k-point sampling for hybrid DFT functional

Hi Juerg
Is the k-point sampling already implemented in CP2K for standard DFT calculation with PBE functional?
Best regards,Jiabo

On Monday, 7 December 2015 08:00:53 UTC, jgh  wrote:Hi



k-point sampling is not available for hybrid functionals.



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: cp2k <cp... at googlegroups.com>

From: NUCP2K 

Sent by: cp... at googlegroups.com

Date: 12/04/2015 03:56PM

Subject: [CP2K:7217] k-point sampling for hybrid DFT functional



Dear CP2K team,



  I am wondering if the k-point sampling has been implemented in CP2K for hybrid DFT functionals, such as PBE0 and B3LYP?



  Thanks.



Hanning









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