Thank you very much for your clarification. <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, November 3, 2021 at 1:14:47 PM UTC+3:30 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 orthogonality for k-points has to be enforced in k space. AO matrices will be printed in real space. 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 E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a> Universität Zürich Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> From: "<a href data-email-masked rel="nofollow">mshakiba.k...@gmail.com</a>" Sent by: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> Date: 11/02/2021 10:07PM Subject: Re: [CP2K:16163] Orthonormality of MOs in K-point calculations Dear Professor Hutter, Thank you very much for your response. I got one more question from your response: Can I manually check the orthonormality of the MOs for K-point calculations myself? I mean if I print out the coefficients (using DFT%PRINT%MO) and AO overlap matrix (from DFT%PRINT%AO_MATRICES%OVERLAP) and compute c^T*S^AO*c, then I should get (almost) 1.000 for the diagonal elements, right? Sorry, I accidentally sent this message in private too. Thank you again for your time. Mohammad. On Tuesday, November 2, 2021 at 10:46:48 AM UTC+3:30 jgh wrote: Hi it exactly means what is written. The orthogonality of the orbitals is not tested in k-point calculations. However, they are orthogonal by construction, unless there is a major problem in the calculation. 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 E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a> Universität Zürich Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> From: "<a href data-email-masked rel="nofollow">mshakiba.k...@gmail.com</a>" Sent by: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> Date: 11/01/2021 12:50PM Subject: [CP2K:16153] Orthonormality of MOs in K-point calculations Dear CP2K developers and users, Hi, I have a question about the orthonormality of the molecular orbitals in CP2K when we use K-points. When I use the keyword MO_ORTHONORMALITY in &SCF%PRINT section I get this message in my output: "K-points: Maximum deviation from MO S-orthonormality not determined" Does this mean that MOs in the K-points are not normalized? If they are not normalized will that make a problem in K-point calculations type like computing the band-structure? Another question, how can we make sure they are orthonormal? Thank you very much in advance for your time. Mohammad. -- 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">cp2k+uns...@googlegroups.com</a>. 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