<p dir="ltr">OT is not suitable for metals</p>
<br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Mon, Apr 21, 2025, 10:59 PM Lang Li <<a href="mailto:lilang8497@gmail.com">lilang8497@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p>Dear CP2K Developers and Users,</p><p>
</p><p>I’m encountering an issue while running a simulation involving a metal/water interface. Specifically, I fixed all metal atoms (while keeping the water molecules free) and received the following error during the SCF procedure:</p><p><font color="#ff0000">Hotelling inversion did not converge</font><br></p><p>I'm using the 2nd generation CPMD method. Below is the relevant part of my input file:<font color="#ff0000"></font></p><p><font color="#0000ff">&SCF<br> SCF_GUESS RESTART<br> EPS_SCF 3.0E-7<br> MAX_SCF 50<br> MAX_SCF_HISTORY 5<br> CHOLESKY INVERSE_DBCSR<br> &OUTER_SCF<br> EPS_SCF 1.0E-6<br> MAX_SCF 20<br> &END<br>&END SCF<br><br>&OT<br> MINIMIZER DIIS<br> PRECOND_SOLVER INVERSE_UPDATE<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> STEPSIZE 0.01<br>&END OT</font><br></p><p>This issue seems to be related to the SCF convergence when all metal atoms are constrained. I’d appreciate any suggestions or insights from others who may have encountered something similar.</p><p>Thank you in advance for your help!</p><p>
</p><p>Best regards,<br>
Lang</p>
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