Thank you very much for your reply,<div>I am planning to do transport simulations using the KS Hamiltonian with hybrid functionals. but the Hamiltonian that is printed (using <span style="white-space: pre;">      </span> &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?</div><div>Many thanks,</div><div>Elaheh </div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, January 5, 2021 at 10:46:46 AM UTC+1 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>hybrid functionals can only be used in periodic calculations using
<br>the Gamma point only. In this case all operator matrices are
<br>over periodic Gaussian functions.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>--------------------------------------------------------------
<br>Juerg Hutter                         Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
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<br>Universität Zürich                   E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<br>From: "Elaheh Akhoundi" 
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 01/04/2021 02:03PM
<br>Subject: [CP2K:14468] k sampling
<br>
<br>Hi all,
<br>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. 
<br>I would greatly appreciate your help.
<br>Many thanks, 
<br>Elaheh  
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