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

Elaheh Akhoundi akhoundi... at gmail.com
Tue Jan 5 10:16:56 UTC 2021

Thank you very much for your reply,
I am planning to do transport simulations using the KS Hamiltonian with 
hybrid functionals. but the Hamiltonian that is printed (using  &AO_MATRICES%%KOHN_SHAM_MATRIX 
.TRUE.) doesn't have different blocks for neighboring cells. It is probably 
attributed to the fact that K point keys aren't used with hybrids, even 
though gamma point is considered in the simulations. If I do hybrid 
simulations with k point scheme of "GAMMA" I get an error. Is there any way 
to get the different blocks of Hamitonian (corresponding to neighboring 
cells) similar to what I can get with PBEs?
Many thanks,

On Tuesday, January 5, 2021 at 10:46:46 AM UTC+1 jgh wrote:

> 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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Elaheh Akhoundi" 
> Sent by: c... 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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