[CP2K-user] [CP2K:21047] hybrid functioanls

[Krack Matthias]

Hi

Did you also try to set

MIN_PAIR_LIST_RADIUS -1

As suggested in the header of  https://www.cp2k.org/faq:hfx_eps_warning

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Miguel RP <miguelrpov42 at gmail.com>
Date: Thursday, 16 January 2025 at 13:05
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21046] hybrid functioanls

Hi All,

I am attempting to perform a TD-DFT calculation with a hybrid functional (I have tried PBE0 and CAM-B3LYP) for a (TiO2)35(H2O)17 system.

Using the PBE functional, the calculation proceeded without issues. However, when applying hybrid functionals, I encountered the following error message:
  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                    7115

 *** WARNING in hfx_energy_potential.F:592 :: The Kohn Sham matrix is not  ***
 *** 100% occupied. This may result in incorrect Hartree-Fock results. Try ***
 *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For  ***
 *** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning    ***

I have significantly reduced the values of both EPS_PGF_ORB and EPS_FILTER_MATRIX as suggested, but the error persists.

Is there anything else I could try to resolve this issue?

For reference, I have attached my input and output .log files.

Thank you in advance for your assistance!



Best regards,

Miguel
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