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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hello Lucas<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
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<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"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Lucas Bandeira<br>
<b>Gesendet:</b> Montag, 19. April 2021 20:56<br>
<b>An:</b> cp...@googlegroups.com<br>
<b>Betreff:</b> [CP2K:15153] Large number of SCFs after optimization step<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear cp2k group,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<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? <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Yours sincerely,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Lucas Bandeira<o:p></o:p></p>
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