Dear Zac<div><br></div><div>You need to add empty states using the following keyword in  DFT%SCF</div><div><ul><li><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#list_ADDED_MOS">ADDED_MOS</a></li></ul>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, February 4, 2022 at 8:33:12 PM UTC+1 qingxi...@gmail.com 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;">Dear all,<div>I am new to use CP2K.  I check previous conversations about CPASSERT failed.</div><div>Seems like different reasons can cause CPASSERT failed.</div><div><br></div><div>Can you help me to figure my  CPASSERT failed issue?</div><div>(attach my input and output files for you to check)Thanks.</div><div><br></div><div><br></div><div>Have a good day</div><div><div>Zac</div></div></blockquote></div>

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