<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Fabia,<div class=""><br class=""></div><div class="">Thank you very much!</div><div class="">The additional keywords seem to have solve the energy issues.</div><div class="">I still get one extra ’…-BANDX.out”-file though….</div><div class=""><br class=""></div><div class="">Regards,</div><div class="">Ernst<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">26 mars 2021 kl. 13:01 skrev fabia...@<a href="http://gmail.com" class="">gmail.com</a> <<a href="mailto:fabia...@gmail.com" class="">fabia...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><meta charset="UTF-8" class=""><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Hi Ernst,</div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">You can set ALIGN_FRAMES and ROTATE_FRAME to .FALSE. to prevent this behavior.</div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Cheers,</div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Fabian<br class=""></div><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><div class="gmail_quote" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div dir="auto" class="gmail_attr">On Friday, 26 March 2021 at 12:35:03 UTC+1 ernst.d...@<a href="http://gmail.com/" class="">gmail.com</a><span class="Apple-converted-space"> </span>wrote:<br class=""></div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">Dear all,<div class=""><br class=""></div><div class="">I'm slightly confused about the "NUMBER_OF_REPLICA" keyword when performing a NEB-calculations.</div><div class="">I've optimized the start and end points separately, which due to symmetry have the same energies.</div><div class=""><br class=""></div><div class="">When I run the NEB-calculation, I provide three intermediate starting guesses which I've interpolated myself (I know that CP2K in principle can do this for me) and set "NUMBER_OF_REPLICA = 5".</div><div class=""><br class=""></div><div class="">My confusion comes when I look at the energies and files:</div><div class="">1) I get six files of the type '...-BANDX.out' rather than five.</div><div class="">2) The ENERGIES section in the NEB-output give me five energies, which is fine, but only the start point matches what I got from the geometry optimisation. The last replica has an energy which is larger than what it should be by 0.011205 a.u., (when it should be identical to the first). If I check "...-<a href="http://pos-replica_nr_5-1.xyz" class="">pos-Replica_nr_5-1.xyz</a>" which I presume is for the endpoint, it is not identical to what I specified as my end point in the input.</div><div class="">3) The energy in this extra '...-BANDX.out'-file does not match the correct end-point either.</div><div class=""><br class=""></div><div class="">Does anyone have any good idea on what may be going wrong?</div><div class="">I've attached my NEB-input script.</div><div class=""><br class=""></div><div class="">Regards,</div><div class="">Ernst</div></blockquote></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br class="webkit-block-placeholder"></div><span style="caret-color: rgb(0, 0, 0); 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