<div dir="ltr">Dear Thomas,<div><br></div><div>Thank you for suggestions. I will try them out</div><div><br></div><div>Regards,</div><div>Abdullah<br><br>On Tuesday, March 24, 2020 at 11:03:52 PM UTC+9, tkuehne wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Dear Abdullah Bin Faheem, <div><br></div><div>there is nothing wrong. What you are observing is not due to incomplete equilibration, but </div><div>rather a consequence, of incomplete SCF convergence. Beside time-step errors, which in </div><div>your case may be non-negligible due to a discretized time-step of 1.0 fs,  the so-called </div><div>„conserved quantity“ is in a numerical calculation only conserved at perfect SCF convergence. </div><div>Hence, reducing the integration time-step and more importantly tightening the EPS_SCF </div><div>should lead to a better conservation of the conserved quantity. However, in a numerical </div><div>calculation the latter will never be perfectly conserved and it is up to you to decided what </div><div>level gives you the best efficiency / accuracy compromise. </div><div>I personally, would suggest 0.5-0.75fs for the time-step and 1e-7 - 1e-6 for EPS_SCF when </div><div>using OT. I have commented on the differences between TD and OT wrt to EPS_SCF in an </div><div>earlier posting. </div><div><br></div><div>Cheers, </div><div>Thomas</div><div><br></div><div><div><blockquote type="cite"><div>Am 24.03.2020 um 14:03 schrieb Abdullah Bin Faheem <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ImPmUosUBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">abdu...@gmail.com</a>><wbr>:</div><br><div><div dir="ltr">Hello everyone,<div><br></div><div>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><br></div><div>If so, any suggestions would be greatly appreciated for possible improvement/fixes. </div><div><br></div><div>I have attached the input and the energy output files, where the initial geometry for ACN was taking from classical MD.</div><div><br></div><div>Thank you for your time</div><div><br></div><div>Best Regards,</div><div>Abdullah Bin Faheem</div><div><br></div><p style="text-align:center;clear:both"><a style="clear:left;margin-bottom:1em;margin-right:1em;float:left"><span><Energies.png></span></a></p><div><br></div></div><div><br></div>

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