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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Dec 7 09:00:47 CET 2015


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
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-----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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