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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Jan 5 09:46:35 UTC 2021


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.


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: "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, 
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