[CP2K-user] [CP2K:21050] hybrid functioanls

[Jürg Hutter]

Hi

the option MIN_PAIR_LIST_RADIUS is only available from 2023.2 on.
If you want to use an older version you have to set EPS_PGF_ORB
to a small value (as you did before) and ignore the Warning.
Most likely this will be ok.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Miguel RP <miguelrpov42 at gmail.com>
Sent: Thursday, January 16, 2025 3:14 PM
To: cp2k
Subject: Re: [CP2K:21048] hybrid functioanls

Hi,

Thanks for the quick answer.
Unfortunately, I'm facing this new error now that I have tried the MIN_PAIR_LIST_RADIUS:

Possible matches for unknown keyword

 MIN_PAIR_LIST_RADIUS

   subsection MULLIKEN_RESTRAINT in section %__ROOT__%FORCE_EVAL%DFT%QS score:  97
   subsection DDAPC_RESTRAINT in section %__ROOT__%FORCE_EVAL%DFT%QS score:  97
   subsection S2_RESTRAINT in section %__ROOT__%FORCE_EVAL%DFT%QS score:  97
   keyword MAX_RAD_LOCAL in section %__ROOT__%FORCE_EVAL%DFT%QS score:  96
   keyword PW_GRID_LAYOUT in section %__ROOT__%FORCE_EVAL%DFT%QS score:  96

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/       found an unknown keyword MIN_PAIR_LIST_RADIUS in section QS    *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                               input/input_parsing.F:246 *
 *******************************************************************************

Is a bit surprising given that I have correctly written the keyword. My CP2K version is: CP2K/2023.1-foss-2023a

I don't what is wrong here. Could you help me out with this matter?

Thanks,

Miguel
El jueves, 16 de enero de 2025 a las 13:11:37 UTC+1, Krack Matthias escribió:
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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Miguel RP <miguel... at gmail.com>
Date: Thursday, 16 January 2025 at 13:05
To: cp2k <cp... 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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