<div><br /></div><div><br /></div>Dear Kyle<div><br /></div><div>By a quick look into your initial and final structures, it seems to me that you wrongly swapped atom 170 and 171. <br />Regards</div><div>Marcella </div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, January 29, 2023 at 7:13:10 PM UTC+1 natzi...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hello CP2K users,<div><br></div><div>I am doing a fluoride ion transport NEB-CI calculation with 2x2x2 LaF3, a known fluoride ion conductor. The calculation runs, but the distances between the replicas are larger than the length of the ion transfer in question (the distance between the two fluoride atoms is only 2.79 Å). The energy differences are also very high (up to 5.5eV below).</div> *******************************************************************************<br> BAND TYPE                     =                                          CI-NEB<br> BAND TYPE OPTIMIZATION        =                                            DIIS<br> STEP NUMBER                   =                                              46<br> NUMBER OF NEB REPLICA         =                                               6<br> DISTANCES REP =        2.425611        3.015968        4.084716        3.955761<br>                        4.362458<br> ENERGIES [au] =    -5003.850194    -5003.807430    -5003.704672    -5003.685870<br>                    -5003.696118    -5003.835012<br> BAND TOTAL ENERGY [au]        =                           -30022.53790402270897<br><div> *******************************************************************************</div><div>Any help with this would be appreciated.</div><div><br></div><div>Thanks,</div><div>Kyle</div><div><br></div></blockquote></div>

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