Dear Professor Hutter, <br><br><div>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?</div><div><br></div>Sorry, I accidentally sent this message in private too.<br><div>Thank you again for your time.</div><div><br></div><div>Mohammad.<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 2, 2021 at 10:46:48 AM UTC+3:30 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>it exactly means what is written. The orthogonality of the
<br>orbitals is not tested in k-point calculations. However,
<br>they are orthogonal by construction, unless there is a major
<br>problem in the calculation.
<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>
<br>Institut für Chemie E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>
<br>Universität Zürich
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
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<br>Date: 11/01/2021 12:50PM
<br>Subject: [CP2K:16153] Orthonormality of MOs in K-point calculations
<br>
<br>Dear CP2K developers and users,
<br>
<br>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:
<br>
<br>"K-points: Maximum deviation from MO S-orthonormality not determined"
<br>
<br>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?
<br>
<br>Thank you very much in advance for your time.
<br>
<br>Mohammad.
<br>
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