the output of AIMD simulations

[Young In Jhon]

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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[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

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