Hi Prof. Hutter,<div><br></div><div>Thanks for this information.</div><div><br></div><div>Regards,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年5月18日星期二 UTC+10 上午12:05:32<jgh> 写道：<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>this is a Warning to remind people that in CP2K the overlap matrix and
<br>the density matrix used in HFX calculations have the same sparsity.
<br>This is due to an ancient design choice and could lead to inaccurate
<br>results. If you are confident, that your choice of parameters is
<br>sufficiently accurate, you can ignore the warning.
<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 C                FAX   : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a>
<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: -----
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<br>From: "<a href data-email-masked rel="nofollow">ma...@gmail.com</a>" 
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 05/17/2021 06:50AM
<br>Subject: [CP2K:15394] WARNING: The Kohn Sham matrix is not 100% occupied
<br>
<br>Hi,
<br>
<br>I'm currently calculating a 1700 atoms system using HSE with cp2k 8.1. However, the calculation shows a message of "WARNING in hfx_energy_potential.F:592 :: The Kohn Sham matrix is not 100% occupied.". I have tried reducing EPS_PGF_ORB to extremely small value (1E-80) but the WARNING is still there. I'm wondering is there any other ways to solve this issue? Thanks.
<br>
<br>Regards,
<br>Hongyang  
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<br> 
<br>
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<br></blockquote></div>