[CP2K-user] [CP2K:14468] k sampling

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

Hi

hybrid functionals can only be used in periodic calculations using
the Gamma point only. In this case all operator matrices are
over periodic Gaussian functions.

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
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Elaheh Akhoundi" 
Sent by: cp... at googlegroups.com
Date: 01/04/2021 02:03PM
Subject: [CP2K:14468] k sampling

Hi all,
I am trying to understand what it means that k sampling is not implemented for hybrid functionals. Does it mean that the structure is still treated periodically with gamma point or it means  that it is assumed to be a closed system without k points taking into the account. I am confused because when I print out the Kohn Sham Hamiltonian, there is only one block and it seems like there is no list of neighboring cells. 
I would greatly appreciate your help.
Many thanks, 
Elaheh  
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