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<p>Dear CP2K community,</p>
<p>I am encountering difficulties with SCF convergence during a geometry optimization. The SCF goes smoothly for a while, with the residual decreasing steadily, but then it suddenly restarts and fails to progress further.</p><p>Below is a snippet from my output log showing the behavior:</p><p> 363 Broy./Diag. 0.50E-01 8.2 0.00000692 -221.5787867235 -4.05E-07<br> 364 Broy./Diag. 0.50E-01 7.3 0.00000325 -221.5787969182 -1.02E-05<br> 365 Broy./Diag. 0.50E-01 7.0 0.00000278 -221.5787817914 1.51E-05<br> 366 Broy./Diag. 0.50E-01 7.9 0.00000132 -221.5787799812 1.81E-06<br> 367 Broy./Diag. 0.50E-01 7.4 0.00000058 -221.5787749285 5.05E-06<br> 368 Broy./Diag. 0.50E-01 7.6 0.07802717 -221.5375627816 4.12E-02<br> 369 Broy./Diag. 0.50E-01 8.0 0.01514596 -221.6747537534 -1.37E-01<br> ...<br>
</p><p>As you can see, the SCF almost converges (residuals < 1e-6), but then the procedure restarts with much larger residuals and does not settle afterward.</p>
<p>I have attached my input file (<code>geo-opt.inp</code>) and the full log file (<code>geo-opt.log</code>) for reference.</p>
<p>Has anyone experienced a similar issue? Do you have suggestions on how to stabilize SCF convergence in this situation (e.g., settings in <code>&SCF</code>, level shifting, mixing parameters, etc.)?</p>
<p>Any advice would be greatly appreciated.</p>
<p>Best regards,</p>Hamid Zabihi<p><br></p></div>
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