<div dir="ltr"><div dir="ltr"><div>Hello,</div><div><br></div><div>I'd like to print wanniner centers every 8 step during AIMD using cp2k 2024.1.</div><div>I used the following keywords, but I've got the error message shown below.</div><div><br></div><div>&LOCALIZE</div><div>      METHOD CRAZY</div><div>      EPS_LOCALIZATION 1.0E-8</div><div>      &PRINT</div><div>        &EACH</div><div>          MD 8</div><div>        &END EACH</div><div>        ! Output the Wannier functions as cube-files</div><div>        !&WANNIER_CUBES</div><div>        !&END</div><div>        ! Output the centers of all Wannier functions as xyz-file</div><div>        &WANNIER_CENTERS</div><div>           IONS+CENTERS .TRUE.</div><div>        &END</div><div>      &END</div><div>    &END</div><div><br></div><div>*******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                unknown subsection EACH of section PRINT              *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                               input/input_parsing.F:185 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div>            6 section_vals_parse</div><div>            5 section_vals_parse</div><div>            4 section_vals_parse</div><div>            3 section_vals_parse</div><div>            2 section_vals_parse</div><div>            1 read_input</div><div><br></div><div>What keyword should I use to print it every 8 step?</div><div>At what output file, can I see the Wannier centers and ion positions?</div><div><br></div><div>Thank you for your asnwers in advance.</div><div><br></div><div>Best regards,</div><div>  Young</div><div><br></div><div><br></div></div></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br><table style="border-top:1px solid #d3d4de"><tr><td style="width:55px;padding-top:13px"><a href="https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail" target="_blank"><img src="https://s-install.avcdn.net/ipm/preview/icons/icon-envelope-tick-round-orange-animated-no-repeat-v1.gif" alt="" width="46" height="29" style="width: 46px; height: 29px;"></a></td><td style="width:470px;padding-top:12px;color:#41424e;font-size:13px;font-family:Arial,Helvetica,sans-serif;line-height:18px">바이러스가 없습니다.<a href="https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail" target="_blank" style="color:#4453ea">www.avast.com</a></td></tr></table><a href="#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"></a></div>

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