Dear Marcella,<div><br /></div><div>I solved the problem computing the total dipole of the simulation box with the Berry phase approach, since I didn't need the molecular dipole of each molecule.</div><div><br /></div><div>However, I have a doubt. I used the TOTAL_DIPOLE keyword as follows</div><div><br /></div><div>&DFT</div><div> &LOCALIZE T<br /> &PRINT<br /> &TOTAL_DIPOLE ON<br /> FILENAME =totdipole<br /> PERIODIC T<br /> &EACH<br /> MD 1<br /> &END EACH<br /> &END TOTAL_DIPOLE<br /> &END PRINT<br /> &END LOCALIZE<br /> &END DFT<br /></div><div><br /></div><div>, but I found also this possibility on the manual: <span style="color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase;"> </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" style="font-family: monospace; font-size: medium; text-transform: uppercase;">FORCE_EVAL</a><span style="color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase;"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" style="font-family: monospace; font-size: medium; text-transform: uppercase;">DFT</a><span style="color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase;"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" style="font-family: monospace; font-size: medium; text-transform: uppercase;">PRINT</a><span style="color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase;"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html" style="font-family: monospace; font-size: medium; text-transform: uppercase;">MOMENTS</a></div><div><br /></div><div>What is the difference between these two approaches to compute the dipole moment of the box?</div><div><br /></div><div>Thank you very much in advance for your help and support.</div><div><br /></div><div>Best regards,</div><div>Emma Rossi</div><div><br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 14 dicembre 2022 alle 08:16:16 UTC+1 Marcella Iannuzzi ha scritto:<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 Emma<div><br></div><div>For the calculation of the Wannier centres the localisation of the molecular orbitals has to be performed on the optimised electronic structure. </div><div>Hence for each configuration for which the WC are needed, also the MOS are needed, the trajectory is not enough. </div><div>If it is enough to have the WC every N MD time step, one possibility would be to run REFTRAJ on the generated trajectory, with a stride N, where for each selected configuration a new wave function optimization is performed. Choosing this option you can select the settings also differently from what was used in MD. </div><div>Though for the IR spectrum it is recommended to compute the dipole quite frequently to resolve properly the high frequencies.</div><div><br></div><div>Kind regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, December 13, 2022 at 3:06:17 PM UTC+1 <a href data-email-masked rel="nofollow">emma.r...@studenti.unipd.it</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">Dear all,<div><br><div>I writing since I would simulate the IR spectrum of my system using equilibrium trajectories obtained through ab initio molecular dynamics. I need the transition dipole moment to get the correct intensities of peaks.</div><div><br></div><div>I was wondering if there is a post-processing procedure to compute Wannier centers with CP2K using my ab initio trajectory. I've found only tutorials to print Wannier centers on-the-fly during the simulation. </div><div><br></div><div>If this is not possible, are there different strategies to extract dipole information from AIMD trajectories without performing again the simulations?</div><div><br></div><div>I would be very grateful if you could help me. </div><div>Thank you very much in advance for your support.</div><div><br></div><div>Best regards,</div><div><br></div><div>Emma Rossi</div></div></blockquote></div></blockquote></div>
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