hybrid functioanls

Miguel RP

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Jan 16, 2025, 7:05:30 AM1/16/25

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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

out.log

es_diag_input.inp

Krack Matthias

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Jan 16, 2025, 7:11:37 AM1/16/25

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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

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Miguel RP

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Jan 16, 2025, 10:07:29 AM1/16/25

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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

Jürg Hutter

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Jan 16, 2025, 10:12:42 AM1/16/25

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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

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Sent: Thursday, January 16, 2025 3:14 PM
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Subject: Re: [CP2K:21048] hybrid functioanls

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Krack Matthias

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Jan 16, 2025, 10:15:03 AM1/16/25

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Hi Miguel

You have to use a newer CP2k version.

Best

Matthias

Am 16.01.2025 um 16:07 schrieb Miguel RP <miguel...@gmail.com>:

Hi,

To view this discussion visit https://groups.google.com/d/msgid/cp2k/e86aed18-3a24-4c5c-b4ad-d38b81e30a4bn%40googlegroups.com.

Miguel RP

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Jan 17, 2025, 3:24:39 AM1/17/25

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Hi Prof. Hutter,

Thanks for the answer. I may update CP2K to a newer version.
About ignoring the warning... is that really possible? The calculation stops

when that warning message appears.

Best,

Miguel

Jürg Hutter

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Jan 17, 2025, 3:44:49 AM1/17/25

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Hi

it doesn't stop for me. Maybe it just takes long?

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Miguel RP <miguel...@gmail.com>

Sent: Thursday, January 16, 2025 6:32 PM
To: cp2k
Subject: Re: [CP2K:21055] hybrid functioanls

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Miguel RP

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Jan 23, 2025, 7:47:58 AM1/23/25

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Hi again,

Which version should I use?
I have uploaded myCP2K one to: CP2K/2024.3-foss-2023a
but I'm still getting this error:

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

Am I missing something?
Thanks in advance!

Cheers,

Miguel

Frederick Stein

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Jan 23, 2025, 9:42:56 AM1/23/25

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Hi Miguel,

MIN_PAIR_LIST_RADIUS is available with version 2024.1 (see the manual of this version: https://manual.cp2k.org/cp2k-2024_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.MIN_PAIR_LIST_RADIUS). So, are you really sure about the version of the executable you are using? Please check your output file or `cp2k.psmp --version` for the version information of your executable in use.