[CP2K-user] [CP2K:16840] Re: Revised PBE

['Frederick Stein' via cp2k]

Dear Josip (?),

In your input file, you are asking CP2K for a shortcut (see here: 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html#SECTION_PARAMETERS).

What you actually need is the following:

&XC_FUNCTIONAL
  &GGA_X_PBE_R
  &END GGA_X_PBE_R
&END XC_FUNCTIONAL

The LibXC functional IDs do not have a shortcut but have their own 
subsections in the XC_FUNCTIONAL section.

HTH

Frederick

josip7... at gmail.com schrieb am Montag, 11. April 2022 um 14:25:08 UTC+2:

> Dear community,
>
> my intention is to use revised PBE functional. 
> Unfortunately, it seems cp2k is not recognizing its (GGA_X_PBE_R) keyword.
>  Please feel free to give me any suggestions on how to fix this.
> I am using cp2k9.1 version and I am attaching my input file.
> error message:
>
> *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/                invalid value for enumeration:GGA_X_PBE_R         
>     *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                     
> input/input_enumeration_types.F:218 *
>
>  *******************************************************************************
>

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