I don't see why you need the OUTER_SCF flag on. I did a bulk optimization for both Au and Cu without using it and got pretty close to literature. My &SCF parameters were:<br><br><div> &SCF</div><div> MAX_SCF 200</div><div> EPS_SCF 1E-6</div><div> SCF_GUESS ATOMIC</div><div> CHOLESKY INVERSE</div><div> ADDED_MOS 100 ! You could lower this</div><div> &DIAGONALIZATION T</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &SMEAR T</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE 300</div><div> &END SMEAR</div><div> &MIXING T</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.01 !You could increase this</div><div> BETA 0.5</div><div> NBUFFER 8</div><div> &END MIXING</div><div> &END SCF<br><br>I would also suggest rather using BFGS instead of LBFGS. </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, April 19, 2021 at 10:43:28 PM UTC+2 Matthias Krack 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;">
<div lang="EN-US" link="blue" vlink="purple">
<div>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hello Lucas<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Did you try already BFGS instead of LBFGS as OPTIMIZER? LBFGS can get “stuck” when the PES is very flat.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"></div></div></div><div lang="EN-US" link="blue" vlink="purple"><div><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt">
<div>
<div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<b>Im Auftrag von </b>Lucas Bandeira<br>
<b>Gesendet:</b> Montag, 19. April 2021 20:56<br>
<b>An:</b> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a><br>
<b>Betreff:</b> [CP2K:15153] Large number of SCFs after optimization step<u></u><u></u></span></p>
</div>
</div>
<p class="MsoNormal"><u></u> <u></u></p>
<div>
<div>
<p class="MsoNormal">Dear cp2k group,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">I am performing some calculations to find the lattice parameter of Cu. I have noted that there is a moment at which the cell optimization stops and a large number of SCF calculations start. The cell optimization stops, but it has not converged.
Find attached the input I used in this calculation and the output printed. Exactly, what is happening is that only six cell optimizations are performed (with no convergence). After the last one, a large number of SCFs start. Can somebody help me to solve this
problem? <u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">Yours sincerely,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">Lucas Bandeira<u></u><u></u></p>
</div>
</div>
</div></div></div><div lang="EN-US" link="blue" vlink="purple"><div><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"><p class="MsoNormal">-- <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 data-email-masked rel="nofollow">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAM1%3DHZnEnB8B8F4PdFmhHSpWJsQTKZCN6WBhRmqU%3DwJkf0E_Ng%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/CAM1%253DHZnEnB8B8F4PdFmhHSpWJsQTKZCN6WBhRmqU%253DwJkf0E_Ng%2540mail.gmail.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1618981631709000&usg=AFQjCNHDj4sIQy6uoHJCTrEOQOabA6gDCA">
https://groups.google.com/d/msgid/cp2k/CAM1%3DHZnEnB8B8F4PdFmhHSpWJsQTKZCN6WBhRmqU%3DwJkf0E_Ng%40mail.gmail.com</a>.<u></u><u></u></p>
</div>
</div>
</div>
</blockquote></div>