Hi
this is a Warning to remind people that in CP2K the overlap matrix and
the density matrix used in HFX calculations have the same sparsity.
This is due to an ancient design choice and could lead to inaccurate
results. If you are confident, that your choice of parameters is
sufficiently accurate, you can ignore the warning.
regards
Juerg Hutter
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Juerg Hutter Phone :
++41 44 635 4491
Institut für Chemie C FAX :
++41 44 635 6838
Universität Zürich E-mail:
hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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Date: 05/17/2021 06:50AM
Subject: [CP2K:15394] WARNING: The Kohn Sham matrix is not 100% occupied
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