[CP2K-user] [CP2K:21074] hybrid functioanls

[Frederick Stein]

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.
Best,
Frederick

Miguel RP schrieb am Donnerstag, 23. Januar 2025 um 13:47:58 UTC+1:

> 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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