Thank you very much, It helped me clear up a lot of confusion.<div>One last question, so It would be pointless for me to go through the source code and try to print raw Hamiltonians myself?</div><div>Kind regards, Elaheh</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, January 5, 2021 at 11:26:22 AM UTC+1 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Elaheh Akhoundi" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> 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 : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Elaheh Akhoundi" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> 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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. 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To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ed55eb7b-277d-4453-92c5-0ee4adb2f9e8n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/ed55eb7b-277d-4453-92c5-0ee4adb2f9e8n%2540googlegroups.com&source=gmail&ust=1609928935780000&usg=AFQjCNEv4J1j9PerPOa42RtLLCWWq1Db-Q">https://groups.google.com/d/msgid/cp2k/ed55eb7b-277d-4453-92c5-0ee4adb2f9e8n%40googlegroups.com</a>. </blockquote></div>