<div dir="ltr">Hello Jürg,<div><br></div><div>Thank you for reaching out. After changing EPS_DEFAULT, I found that RMS Gradient was 0.58E-3 and restarted with DIIS. The SCF calculations begin to converge, but the calculation ends once 200 optimization steps are reached. Should I increase MAX_ITER or attempt a GEO_OPT first?</div><div><br></div><div>Best regards,</div><div>Kyle</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 12, 2023 at 10:02 AM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
I would<br>
1) set EPS_DEFAULT 1.E-12<br>
2) run a maximum of 50 SCF steps e.g. 20 x 2 (inner/outer SCF)<br>
3) If your gradient at the end of the first unconverged SCF is small<br>
enough, e.g. 0.001, restart with DIIS method.<br>
4) if nothing works, try first some GEO_OPT steps with EPS_SCF 1.E-6 or<br>
even higher, then switch back for final optimization.<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of nat zip <<a href="mailto:natzip8001@gmail.com" target="_blank">natzip8001@gmail.com</a>><br>
Sent: Tuesday, December 12, 2023 3:25 AM<br>
To: cp2k<br>
Subject: [CP2K:19648] Inorganic optimization SCF convergence<br>
<br>
Hello all,<br>
<br>
I am having trouble getting an inorganic supercell of LaCl to optimize. I have tried using diagonalization, DIIS and CG minimizers with OT, and varying ALPHA and EPS_SCF. It is important to note that the system is +1 charge due to a missing Cl atom. None of the SCF iterations converge before reaching 300 steps. Thank you for any suggestions.<br>
<br>
Best regards,<br>
Kyle<br>
<br>
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