[CP2K-user] [CP2K:15394] WARNING: The Kohn Sham matrix is not 100% occupied

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon May 17 14:05:24 UTC 2021


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.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "ma... at gmail.com" 
Sent by: cp... at googlegroups.com
Date: 05/17/2021 06:50AM
Subject: [CP2K:15394] WARNING: The Kohn Sham matrix is not 100% occupied


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.

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