Dear <span style="text-wrap-mode: nowrap; color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px;">Jürg,</span><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap-mode: nowrap;"><br /></span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap-mode: nowrap;">Thanks for the response and sorry for the ambiguity. The 4 energies are from four different frames. </span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap-mode: nowrap;">The problem is that, for the first frame on the right panel (with ENERGY_FORCE), the same condition gives a non-convergence and wrong energy, where only running ENERGY gives a converged result.</span></font></div><div>The EPS convergence threshold does not concern me for now.</div><div><br /></div><div>Regards,</div><div>Hezhou</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, December 18, 2024 at 3:37:08 AM UTC-6 Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>after rereading your mail, I might have misunderstood your question.
<br>What are the energies 1-4 ? Where are they coming from?
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Jürg Hutter <<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>>
<br>Sent: Wednesday, December 18, 2024 10:34 AM
<br>To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>
<br>Subject: Re: [CP2K:20980] ENERGY_FORCE calculation not converging on same ENERGY runs
<br>
<br>Hi
<br>
<br>you are restarting both calculations. From the initial energy it seems for energy_force this was
<br>not optimal. However, this would not lead to different results if your EPS_SCF would be smaller.
<br>With the value you chose 10^-5 SCF stops rather early and energy is only correct to about 5 digits.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Hezhou Zhang <<a href data-email-masked rel="nofollow">lzha...@uchicago.edu</a>>
<br>Sent: Tuesday, December 17, 2024 12:06 AM
<br>To: cp2k
<br>Subject: [CP2K:20978] ENERGY_FORCE calculation not converging on same ENERGY runs
<br>
<br>Dear CP2K community,
<br>
<br>I'm benchmarking a UKS calculation on a small system. By only changing GLOBAL RUNTYPE from ENERGY to ENERGY_FORCE and printing FORCE in FORCE_EVAL, the calculations that successfully converged on ENERGY calculations failed to converge in ENERGY_FORCE, and gave a drastically wrong energy. This occurred in versions 7.1 and 2023.2 seemingly randomly, but I haven't tried others. Any idea why this is happening? Thank you all!
<br>
<br>Regards,
<br>Hezhou
<br>
<br>[Screenshot 2024-12-16 170212.png]
<br>
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