<div dir="ltr"><div>Greetings, please find attached input and log files. <br></div><div>Thanks! <br></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Tue, May 6, 2025 at 3:00 PM Frederick Stein <<a href="mailto:f.stein@hzdr.de">f.stein@hzdr.de</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"><div>Dear John,</div><div>Please provide the actual error message (from bash or the job scheduler) and the CP2K output file.</div><div>Best,</div><div>Frederick</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">John Smith schrieb am Dienstag, 6. Mai 2025 um 13:52:59 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Hello everyone,</p>
<p>I'm currently running some simulations on transition metal oxides and would like to perform spin-polarized DFT calculations. However, I keep encountering a recurring <strong>CPASSERT</strong> error that I haven’t been able to diagnose. I've reviewed previous threads and updated my input files accordingly, but the error persists.</p>
<p>I’m trying to perform calculations with a fixed spin configuration and do not want to allow spin relaxation or spin flipping. If anyone could spot any obvious issues in my input file or offer guidance, I would greatly appreciate it.</p>
<p>Thanks in advance for your help!</p><br></blockquote></div>

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