<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Abdullah Bin Faheem, <div class=""><br class=""></div><div class="">there is nothing wrong. What you are observing is not due to incomplete equilibration, but </div><div class="">rather a consequence, of incomplete SCF convergence. Beside time-step errors, which in </div><div class="">your case may be non-negligible due to a discretized time-step of 1.0 fs, the so-called </div><div class="">„conserved quantity“ is in a numerical calculation only conserved at perfect SCF convergence. </div><div class="">Hence, reducing the integration time-step and more importantly tightening the EPS_SCF </div><div class="">should lead to a better conservation of the conserved quantity. However, in a numerical </div><div class="">calculation the latter will never be perfectly conserved and it is up to you to decided what </div><div class="">level gives you the best efficiency / accuracy compromise. </div><div class="">I personally, would suggest 0.5-0.75fs for the time-step and 1e-7 - 1e-6 for EPS_SCF when </div><div class="">using OT. I have commented on the differences between TD and OT wrt to EPS_SCF in an </div><div class="">earlier posting. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">Am 24.03.2020 um 14:03 schrieb Abdullah Bin Faheem <<a href="mailto:abdullahb...@gmail.com" class="">abdullahb...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hello everyone,<div class=""><br class=""></div><div class="">I performed AIMD of 60 Acetonitrile molecules using cp2k 5.1.0. However, I noticed that "Cons Qty" keeps increasing and does not converge even after 100 ps. While on the other hand, the kinetic and potential energies reach equilibrium within 2-3 ps. Does this mean my system has not converged? Or is there something wrong with my input file?<br class=""><br class=""></div><div class="">If so, any suggestions would be greatly appreciated for possible improvement/fixes. </div><div class=""><br class=""></div><div class="">I have attached the input and the energy output files, where the initial geometry for ACN was taking from classical MD.</div><div class=""><br class=""></div><div class="">Thank you for your time</div><div class=""><br class=""></div><div class="">Best Regards,</div><div class="">Abdullah Bin Faheem</div><div class=""><br class=""></div><p class="separator" style="text-align: center; clear: both;"><a imageanchor="1" href="about:invalid#zClosurez" style="clear: left; margin-bottom: 1em; margin-right: 1em; float: left;" class=""><span id="cid:6a6a7e7a-0b0c-4a93-a9df-57937fd7ac33"><Energies.png></span></a></p><div class=""><br class=""></div></div><div class=""><br class="webkit-block-placeholder"></div>
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Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div>
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