<div dir="ltr">Thanks Matthias for the information. <br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 13, 2021 at 3:03 PM Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch">matthi...@psi.ch</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 lang="EN-US"> <div class="gmail-m_-7771255334409957888WordSection1"> <p class="MsoNormal"><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Hi Sumit<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">CELL_OPT includes GEO_OPT. It is up to you if you want to relax the cell of your surface or bulk system in addition to all atomic positions.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">M.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <div style="border-top:none;border-right:none;border-bottom:none;border-left:1.5pt solid blue;padding:0cm 0cm 0cm 4pt"> <div> <div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(225,225,225);padding:3pt 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif">Von:</span></b><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>Im Auftrag von </b>sumit agrawal<br> <b>Gesendet:</b> Donnerstag, 13. Mai 2021 11:11<br> <b>An:</b> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> <b>Betreff:</b> Re: [CP2K:15352] GEO_OPT and CELL_OPT difference<u></u><u></u></span></p> </div> </div> <p class="MsoNormal"><u></u> <u></u></p> <div> <p class="MsoNormal">Thanks Matthias,<u></u><u></u></p> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">One more query: If i want to calculate binding energy for "A molecule inside the crystal lattice and a molecule on the crystal surface". Then I need to do both the operation (CELL_OPT first then GEO_OPT) or only GEO_OPT/CELL_OPT is enough?<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Please let me know.<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">THanks ,<u></u><u></u></p> </div> <div> <p class="MsoNormal">Sumit<u></u><u></u></p> </div> </div> <p class="MsoNormal"><u></u> <u></u></p> <div> <div> <p class="MsoNormal">On Thu, May 13, 2021 at 2:30 PM Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch" target="_blank">matthi...@psi.ch</a>> wrote:<u></u><u></u></p> </div> <blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Yes. GEO_OPT relaxes only the atomic positions while the cell parameters are kept fixed. CELL_OPT relaxes both concurrently.</span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"> </span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">M.</span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"> </span><u></u><u></u></p> <div style="border-top:none;border-right:none;border-bottom:none;border-left:1.5pt solid blue;padding:0cm 0cm 0cm 4pt"> <div> <div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(225,225,225);padding:3pt 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif">Von:</span></b><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>Im Auftrag von </b>sumit agrawal<br> <b>Gesendet:</b> Donnerstag, 13. Mai 2021 10:05<br> <b>An:</b> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> <b>Betreff:</b> [CP2K:15350] GEO_OPT and CELL_OPT difference</span><u></u><u></u></p> </div> </div> <p class="MsoNormal"> <u></u><u></u></p> <div> <p class="MsoNormal">Hi everyone,<u></u><u></u></p> <div> <p class="MsoNormal"> <u></u><u></u></p> </div> <div> <p class="MsoNormal">What is the difference between RUN TYPE: GEO_OPT and CELL_OPT ? Since both are doing optimization. <u></u><u></u></p> </div> <div> <p class="MsoNormal"> <u></u><u></u></p> </div> <div> <p class="MsoNormal">Can we do GEO_OPT for crystal lattice ?<u></u><u></u></p> </div> <div> <p class="MsoNormal"> <u></u><u></u></p> </div> <div> <p class="MsoNormal"> <u></u><u></u></p> </div> <div> <p class="MsoNormal">Thanks,<u></u><u></u></p> </div> <div> <p class="MsoNormal">Sumit<u></u><u></u></p> </div> </div> <p class="MsoNormal">-- <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/CALSDoYaWDjwMjEaWUQ3tM58RD%2B78guPXzV3VCStt5_AK5DrDRg%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CALSDoYaWDjwMjEaWUQ3tM58RD%2B78guPXzV3VCStt5_AK5DrDRg%40mail.gmail.com</a>.<u></u><u></u></p> </div> </div> </div> <p class="MsoNormal">-- <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/f96c2480b9fa4cd1b12a9697b0f6fd6e%40psi.ch?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/f96c2480b9fa4cd1b12a9697b0f6fd6e%40psi.ch</a>.<u></u><u></u></p> </blockquote> </div> <p class="MsoNormal">-- <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/CALSDoYanX8qSBv%3DyGRPdrkHxjN_mFYztrfdusb193jO5YJwCTg%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CALSDoYanX8qSBv%3DyGRPdrkHxjN_mFYztrfdusb193jO5YJwCTg%40mail.gmail.com</a>.<u></u><u></u></p> </div> </div> </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/64b03328e4b3478594d015356d6a7924%40psi.ch?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/64b03328e4b3478594d015356d6a7924%40psi.ch</a>.<br> </blockquote></div>