[CP2K-user] [CP2K:21048] hybrid functioanls

[Miguel RP]

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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