<div><br /></div><div>Yes there is something wrong.</div>NEB uses a one to one connection among the atoms of the configurations along the band. Atom 171 of the initial configuration moves over a path connecting it to atom 171 in the final configuration. <div>Respectively, atom 170 in the initial configuration transforms into atom 170 in the final configuration. </div><div>The displacement is calculated between atoms with the same index.</div><div> <br /><p> F -3.623374 10.455758 12.465138 ====> F -3.623374 10.455758 12.465138</p>
<p> F -3.622812 6.273323 12.973153 ====> F -3.622812 6.273323 12.973153</p>
<p>La 8.380952 6.273449 9.266408 ====> La 8.380952 6.273449 9.266408</p>
<p> F 3.621311 10.456022 8.758477 ====> F 6.087493 6.654405 8.013106 ∂R = 4.59237666132189117935</p>
<p> F 3.621868 6.273578 9.266634 ====> F 3.621311 10.456022 8.758477 ∂R = 4.21320088056978360828</p><p>Regards</p><p>Marcella</p><p><br /></p><p> </p><p><br /></p><p><br /></p><p> </p></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 1, 2023 at 2:31:30 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;">Dear Marcella,<div><br></div><div>Thank you for your response. I am unsure about what you mean by wrongly swapped. Atom 171 in the initial file is missing in the final and atom 170 of the final is missing in the initial to create the initial and final replicas of the ion transport. Or am I setting it up wrong?</div><div><br></div><div>Regards</div><div>Kyle<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, January 30, 2023 at 6:46:17 AM UTC-5 Marcella Iannuzzi 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"><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 <a rel="nofollow">natzi...@gmail.com</a> 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></blockquote></div></blockquote></div>
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