Hey Fabian, I'm messaging here since I didn't get a response on my other question. What about NEB calculations, what do I do there if I don't want the fixed atoms to move?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, January 25, 2022 at 1:24:01 PM UTC+2 ASSIDUO Network 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;">Great, thanks for letting me know. <br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, January 24, 2022 at 3:24:58 PM UTC+2 <a href data-email-masked rel="nofollow">fabia...@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"><div>No, for MD the ensemble type determines if the cell dimensions are fixed or not: <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/MOTION/MD.html#ENSEMBLE" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/MOTION/MD.html%23ENSEMBLE&source=gmail&ust=1643787898026000&usg=AFQjCNEx7kYgqEcvYbBOy7yIe9qm_sx6HA">https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/MOTION/MD.html#ENSEMBLE</a></div><div>The cell only changes if you choose NPT, otherwise it is fixed.</div><div><br></div><div>Fabian<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 24 January 2022 at 08:46:45 UTC+1 <a rel="nofollow">lenardc...@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">Thanks for feedback Fabian, I appreciate it. Does the above also apply to AIMD simulations where you have the<div>&MOTION<div> &GEO_OPT</div><div> &END</div><div>&END<br></div><div>section still included?</div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, January 20, 2022 at 2:20:26 PM UTC+2 <a rel="nofollow">fabia...@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"><div>Hi Lenard,</div><div><br></div><div>in cp2k there are two types of optimizations, GEO_OPT and CELL_OPT. In GEO_OPT the lattice vectors are fixed and only the atomic positions are optimized. In a CELL_OPT both the lattice vactors and the atomic positions can be relaxed simultaneously.</div><div><br></div><div>So if you don't want the box to change you need <br></div><div>RUN_TYPE GEO_OPT <br></div><div>and the</div><div>&MOTION</div><div> &GEO_OPT</div><div> &END</div><div>&END<br></div><div>section.</div><div><br></div><div>If the SCF does not converge the forces (and pressure) are probably very bad and thus the optimizer (e.g. BFGS) takes unreasonable steps. If the SCF does not converge you should probably stop the simulation and improve SCF stability.<br></div><div><br></div><div>Cheers,</div><div>Fabian<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 20 January 2022 at 05:50:59 UTC+1 <a rel="nofollow">lenardc...@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">Hi there. So, I've been doing a few geometry optimizations and I have seen that for some of them, the cell vectors change, sometimes a bit other times a lot. This especially happens when the SCF run is not converged multiple times in a row. The thing is, I don't want the cell vectors to change, I don't want the atoms to go outside of the box, yet it still happens. Can you give me any tips/ideas on how to do a geometry optimizations where atomic positions can only change and the cell geometry cannot, or is this not feasible?<div><br></div><div>Kind regards,</div><div>Lenard</div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
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