[CP2K-user] [CP2K:18497] Warning from PBE0+HSE method

[Jürg Hutter]

Hi
in the latest Trunk version there is another option available:

-> DFT/QS/MIN_PAIR_LIST_RADIUS  -1.0

This will force a non-sparse KS matrix. It can be used with the default settings
for EPS_PGF_ORB.

regards
JH

________________________________________
From: 'Janson Shi' via cp2k <cp2k at googlegroups.com>
Sent: Saturday, February 25, 2023 3:02 PM
To: cp2k
Subject: [CP2K:18492] Warning from PBE0+HSE method

Dear sir,


Even though I have set the EPS_PGF_ORB 1E-32 to my input file, there is the warning. Is there any problem with my calculation?[1677333074182.jpg]

Best regards,
Janson Shi

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