[CP2K-user] [CP2K:20038] 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



<https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail>
바이러스가
없습니다.www.avast.com
<https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail>
<#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CA%2Bripkk2OqJjCjK9tp1fG3DQ4cRcoiLGQmxykX27ARJDX3ANyw%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240319/bac81cb8/attachment.htm>