[CP2K-user] [CP2K:20039] the output of AIMD simulations

[Thomas Kühne]

Dear Young In Jhon, 

the EACH section is a subsection of the properties you want to output. 
I.e. you’ll find it within WANNIER_CUBES and WANNIER_CENTERS. 

Greetings, 
Thomas Kühne

> Am 19.03.2024 um 03:16 schrieb Young In Jhon <yijhon at gmail.com>:
> 
> Hello,
> 
> I'd like to print wanniner centers every 8 step during AIMD using cp2k 2024.1.
> I used the following keywords, but I've got the error message shown below.
> 
> &LOCALIZE
>       METHOD CRAZY
>       EPS_LOCALIZATION 1.0E-8
>       &PRINT
>         &EACH
>           MD 8
>         &END EACH
>         ! Output the Wannier functions as cube-files
>         !&WANNIER_CUBES
>         !&END
>         ! Output the centers of all Wannier functions as xyz-file
>         &WANNIER_CENTERS
>            IONS+CENTERS .TRUE.
>         &END
>       &END
>     &END
> 
> *******************************************************************************
>  *   ___                                                                       *
>  *  /   \                                                                      *
>  * [ABORT]                                                                     *
>  *  \___/                unknown subsection EACH of section PRINT              *
>  *    |                                                                        *
>  *  O/|                                                                        *
>  * /| |                                                                        *
>  * / \                                               input/input_parsing.F:185 *
>  *******************************************************************************
> 
> 
>  ===== Routine Calling Stack =====
> 
>             6 section_vals_parse
>             5 section_vals_parse
>             4 section_vals_parse
>             3 section_vals_parse
>             2 section_vals_parse
>             1 read_input
> 
> What keyword should I use to print it every 8 step?
> At what output file, can I see the Wannier centers and ion positions?
> 
> Thank you for your asnwers in advance.
> 
> Best regards,
>   Young
> 
> 
> 
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