[CP2K-user] [CP2K:14478] k sampling

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

Hi

HFX calculations use a special scheme for the Gamma point. The
integrals are summed up early and no operator matrices between
cells is constructed.
The k-point code (even if you only use the Gamma point) has no
HFX part. So you cannot get these matrices from CP2K, it is not
implemented.

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
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Elaheh Akhoundi" 
Sent by: cp... at googlegroups.com
Date: 01/05/2021 11:17AM
Subject: Re: [CP2K:14478] k sampling

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,
Elaheh 

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 
Institut für Chemie C                FAX   : ++41 44 635 6838 
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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