<div dir="ltr">Hi Massimo,<div><br></div><div>I believe the easiest way to figure out what is going on here, is to run a few MD steps with their wavefunction saved. And try single point calculations with and without wavefunction from scratch.</div><div><br></div><div>This should be very quick and looking forward to your reply~.~</div><div><br></div><div>Cheers,</div><div>Haibei</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Massimo Bocus <<a href="mailto:massib...@gmail.com">massib...@gmail.com</a>> 于2020年9月22日周二下午5:34写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Haibei, <div><br></div><div>Thank you for your kind reply. I completely agree with you, however I think that if reading the wavefunction makes the final output energy change by 200 kJ/mol with respect to a calculation "from scratch" then there must be something conceptually wrong in how the code treats the two cases. Moreover, it is completely impossible for me to save the wavefunction for every step as the size of the file is about 30MB and I cannot know in advance which steps I am going to take for the single point calculations.</div><div>If you have any other idea on how the problem could be solved, I would be happy to know.</div><div><br></div><div>Best regards,</div><div>Massimo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 22 Sep 2020 at 11:22, HB H <<a href="mailto:haibe...@gmail.com" target="_blank">haibe...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><b>Hi <span style="color:rgb(136,136,136)">Massimo,</span></b><div><br></div><div>I think in MD simulations, the energy of one step is calculated not only based on the geometry, but also wavefunction of the last step. While the single point calculation only relies on the geometry.</div><div><br></div><div>That being said, you should save the wfn files of each MD steps and use them as the restart wfn for single point calculations.(i.e. add "<b>WFN_RESTART_FILE_NAME</b> <i><b>XXXXX-RESTART.wfn</b></i>" in "DFT" section)</div><div><br></div><div>Let know if I was wrong or not.</div><div><br></div><div>Cheers,</div><div>Haibei</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Massimo Bocus <<a href="mailto:massib...@gmail.com" target="_blank">massib...@gmail.com</a>> 于2020年9月22日周二下午4:55写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K users/developers,<div><br></div><div>I am extracting some snapshots from an umbrella sampling simulation (with PLUMED as dependency of CP2K 5.1) and I would like to recalculate their energy at a higher level of theory. So to start I performed a single point calculation at the same level of theory of the US simulation (PBE-D3) and, surprisingly for me, I got very different results in the energy. In particular, the energy of the MD step is:</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3520.987951048081868<br></div><div>While for the single point calculation:</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3520.903314334958850<br></div><div>Which is an enormous difference. Attached the two input scripts, the main differences being the RUN_TIPE, the cell parameters (for the single point they are just taken from the md output at the selected step) and the lack of the MOTION section.</div><div>Does anybody have an idea on where this large energy difference could come from?</div><div><br></div><div>Thank you in advance, </div><div>Massimo Bocus</div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/aa1a788c-5a07-4d01-9a15-c038c0026fcfn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/aa1a788c-5a07-4d01-9a15-c038c0026fcfn%40googlegroups.com</a>.<br> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/WvWHl09a5c8/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/WvWHl09a5c8/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAF%2BoEkroCTdiqY7v%2Biop1KQk7vZtKMWiDWDt%3D7X8hVtytJPN7w%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAF%2BoEkroCTdiqY7v%2Biop1KQk7vZtKMWiDWDt%3D7X8hVtytJPN7w%40mail.gmail.com</a>.<br> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAKuX9WnF0urzek8d8dd7CEw3KN1r8%2BBBMGOwL8yH2bZOtsESXQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAKuX9WnF0urzek8d8dd7CEw3KN1r8%2BBBMGOwL8yH2bZOtsESXQ%40mail.gmail.com</a>.<br> </blockquote></div>