[CP2K-user] [CP2K:21072] hybrid functioanls

[Miguel RP]

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
El jueves, 16 de enero de 2025 a las 16:15:03 UTC+1, Krack Matthias 
escribió:

> Hi Miguel 
>
> You have to use a newer CP2k version.
>
> Best
>
> Matthias
>
> Am 16.01.2025 um 16:07 schrieb Miguel RP <miguel... at gmail.com>:
>
> 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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