<div dir="auto">Thank you for your reply!</div><div dir="auto"><br></div><div dir="auto">Best regards,</div><div dir="auto">Dmitrii</div><div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Mon, 3 Mar 2025 at 6:21 am, Quentin Pessemesse <<a href="mailto:q.pessemesse@gmail.com">q.pessemesse@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div>Hello, <br></div><div>Usually, CI-NEB is quite reliable for transition state search. IT-NEB could also be an option.</div><div>Best,</div><div>Quentin</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le lundi 24 février 2025 à 02:02:13 UTC+1, DMITRII Drugov a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Dear colleagues,<div><br></div><div>Could you please advise on what <span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:14.4px;font-weight:700;background-color:rgb(231,242,250);color:rgb(0,0,0)">BAND_TYPE </span>is the most suitable for calculation of ion migration path without solid metal oxide (see image below)?</div><div><br></div><div><p style="box-sizing:border-box;line-height:24px;font-size:16px;margin:0px 0px 12px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif;background-color:rgb(252,252,252);color:rgb(64,64,64)"><span style="box-sizing:border-box;font-weight:700;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif">Usage:</span> <em style="box-sizing:border-box;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif">BAND_TYPE (B-NEB|IT-NEB|CI-NEB|D-NEB|SM|EB)</em></p><p style="box-sizing:border-box;line-height:24px;font-size:16px;margin:0px 0px 12px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif;background-color:rgb(252,252,252);color:rgb(64,64,64)"><span style="box-sizing:border-box;font-weight:700;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif">Valid values:</span></p><ul style="box-sizing:border-box;margin:0px 0px 12px;padding:0px;list-style-position:initial;line-height:24px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif;font-size:16px;background-color:rgb(252,252,252);color:rgb(64,64,64)"><li style="box-sizing:border-box;list-style:outside;margin-left:24px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><p style="box-sizing:border-box;line-height:24px;margin:0px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;max-width:100%;background:repeat rgb(255,255,255);border:1px solid rgb(225,228,229);padding:2px 5px;overflow-x:auto;color:rgb(231,76,60)"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace">B-NEB</span></span> Bisection nudged elastic band</p></li><li style="box-sizing:border-box;list-style:outside;margin-left:24px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><p style="box-sizing:border-box;line-height:24px;margin:0px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;max-width:100%;background:repeat rgb(255,255,255);border:1px solid rgb(225,228,229);padding:2px 5px;overflow-x:auto;color:rgb(231,76,60)"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace">IT-NEB</span></span> Improved tangent nudged elastic band</p></li><li style="box-sizing:border-box;list-style:outside;margin-left:24px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><p style="box-sizing:border-box;line-height:24px;margin:0px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;max-width:100%;background:repeat rgb(255,255,255);border:1px solid rgb(225,228,229);padding:2px 5px;overflow-x:auto;color:rgb(231,76,60)"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace">CI-NEB</span></span> Climbing image nudged elastic band</p></li><li style="box-sizing:border-box;list-style:outside;margin-left:24px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><p style="box-sizing:border-box;line-height:24px;margin:0px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;max-width:100%;background:repeat rgb(255,255,255);border:1px solid rgb(225,228,229);padding:2px 5px;overflow-x:auto;color:rgb(231,76,60)"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace">D-NEB</span></span> Doubly nudged elastic band</p></li><li style="box-sizing:border-box;list-style:outside;margin-left:24px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><p style="box-sizing:border-box;line-height:24px;margin:0px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;max-width:100%;background:repeat rgb(255,255,255);border:1px solid rgb(225,228,229);padding:2px 5px;overflow-x:auto;color:rgb(231,76,60)"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace">SM</span></span> String Method</p></li><li style="box-sizing:border-box;list-style:outside;margin-left:24px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><p style="box-sizing:border-box;line-height:24px;margin:0px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;max-width:100%;background:repeat rgb(255,255,255);border:1px solid rgb(225,228,229);padding:2px 5px;overflow-x:auto;color:rgb(231,76,60)"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace">EB</span></span> Elastic band (Hamiltonian formulation)</p></li></ul></div><div>Thank you for your help!</div><div><br></div><div>Best regards,</div><div>Dmitrii</div><div><img alt="Screenshot 2025-02-24 at 11.30.46 AM.png" width="325px" height="295.455px" src="https://groups.google.com/group/cp2k/attach/1edbbc9591fae/Screenshot%202025-02-24%20at%2011.30.46%E2%80%AFAM.png?part=0.1&view=1"><br></div></blockquote></div>
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