<div>Dear Onofrio,</div><div><br></div><div>thanks a lot for your fast response! Indeed, I did a NVE simulation with Langevin (as suggested here:https://www.cp2k.org/howto:md). Then I used the geometry and wfn for the SGCPMD. <br></div><div>As you, I use TEMP_TOL, but I set it to the value of 50 for each region. Do you think that it makes the difference?</div><div><br></div><div> This are the parameters that I used for the NVE:</div><div> &MD<br> ENSEMBLE LANGEVIN<br> STEPS 6000<br> TIMESTEP 5.0E-01<br> TEMPERATURE 3.3000000000000006E+02<br> TEMP_KIND T<br> SCALE_TEMP_KIND T<br> &LANGEVIN<br> GAMMA 1.0000000000000000E-03<br> NOISY_GAMMA 0<br> &END LANGEVIN<br> &THERMAL_REGION<br> DO_LANGEVIN_DEFAULT F<br> &DEFINE_REGION<br> DO_LANGEVIN F<br> LIST 145..546<br> TEMPERATURE 3.3000000000000006E+02<br> NOISY_GAMMA_REGION 2.1999999999999998E-04<br> TEMP_TOL 50<br> &END DEFINE_REGION<br> &DEFINE_REGION<br> DO_LANGEVIN F<br> LIST 73..144<br> TEMPERATURE 3.3000000000000006E+02<br> NOISY_GAMMA_REGION 4.9999999999999996E-05<br> TEMP_TOL 50<br> &END DEFINE_REGION<br> &END THERMAL_REGION<br> &END MD<br></div><div>The NOISY_GAMMA is not considered in the simulation. Is there something not so good with the set of parameters I used?</div><div><br></div><div><img alt="NVE_00_TempLANGEVIN.png" data-iml="490218" width="640px" height="344px" src="cid:64709322-76b9-4279-82da-6660d947750b"></div><div><br></div><div>I appreciate a lot your feedback!</div><div>Best regards,</div><div>Aexandra<br></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, 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;">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 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 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>
<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:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/638c937e-52db-495e-b1fb-6cf4fde2a7cen%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/638c937e-52db-495e-b1fb-6cf4fde2a7cen%40googlegroups.com</a>.<br />