<div>I will! <br></div><div>After a restart, I get 3-6 steps, but then it goes high to ~15. Sometimes it could be higher, but then goes again down.</div><div><br></div><div>Resgards,</div><div>Alexandra <br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">El viernes, 16 de septiembre de 2022 a las 10:03:11 UTC+2, onofr...@gmail.com escribió:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Let me know if it works for your system. Can I ask you how many steps per SCF run are tipically required for convergence in your SGCPMD run?<div>Thanks.</div><div><br></div><div>Onofrio<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 15 settembre 2022 alle 20:11:01 UTC+2 <a href data-email-masked rel="nofollow">a.celi...@gmail.com</a> 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"><div>Dear Onofrio!</div><div>you are right! It is too tight. I will try out what you recommende me!</div><div>Thanks a lot,</div><div>Alexandra<br></div><div><br></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El jueves, 15 de septiembre de 2022 a las 12:53:45 UTC+2, <a rel="nofollow">onofr...@gmail.com</a> escribió:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Alexandra,<div>have you done an equilibration step before starting the SGCPMD run?</div><div>As I can see from your plots it seems that it is not equilibrated yet. I suggest you to make a BOMD run first for better equilibration, then switching to sgcpmd, as follows:</div><div>1. BOMD as NVE ensemble + TEMP_TOL 100</div><div>2. switch to SGCPMD using RESTART.wfn of the previous equilibration step as a wfn guess</div><div>It works for me.</div><div>Hope it helps</div><div><br></div><div>Regards</div><div><br></div><div>Onofrio<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 15 settembre 2022 alle 12:04:35 UTC+2 <a rel="nofollow">a.celi...@gmail.com</a> 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"><div>Dear Cp2k users,</div><div></div><div>I have carried on a
second-generation Car-Parrinello (SGCP) MD simulation for Pt(111)/water
interface. Unit cell contains Pt: 6x6x4 (2 frozen layers), water: 134
molecules.</div><div><br></div><div>I have performed a similar workflow as Onofrio (<span>"SGCPMD: number of steps per SCF run increase suddenly after initial 400 MD steps</span>"). But I have used the NOISY_GAMMA as in the publication <b>"First-Principles Simulations of an Aqueous CO/Pt(111) Interface" doi:10.1021/acs.jpcc.8b05933, </b>Pt: 5E-05 1/fs and for water 2.2E-04 1/fs. Temperature is set to 330K. <br><br><div>Unfortunately,
in my case along the SGMD the temperature of Pt region drops to roughly
180 K, the temperature of the hole system is about 328K. I expected
that the temperature of Pt region would be closer to the water after a
equilibration time of 4ps. Does this mean that probably my system is not
well-equilibrated? Is this going to affect the dynamics and energy of the system?
(PS: the density profile seems ok, double peak on oxygen, well-known for
Pt(111))<br></div><div><br></div><div>Many thanks in advance!</div><div>Alexandra</div><div><br></div><div>PS: I also observed the increase of the SCF steps after a restart!</div><div><br></div><div>TOP: red dashed line: average temperature of system</div><div>BOTTOM: temperature for each region</div></div><div><br></div><div><img alt="SGMD_00MD_Temp.png" width="566px" height="302px" src="https://groups.google.com/group/cp2k/attach/863b68f46d1f/SGMD_00MD_Temp.png?part=0.1&view=1"><img alt="SGMD_00MD_TempLAN.png" width="552px" height="432px" src="https://groups.google.com/group/cp2k/attach/863b68f46d1f/SGMD_00MD_TempLAN.png?part=0.2&view=1"><br></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
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