[CP2K-user] [CP2K:21055] hybrid functioanls

[Miguel RP]

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

El jueves, 16 de enero de 2025 a las 16:12:42 UTC+1, Jürg Hutter escribió:

> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Miguel 
> RP <miguel... 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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