Dear Chelsea<div><br></div><div>Some things that you can try are:</div><div>-use diagonalisation instead of OT</div><div>- use tighter EPS_DEFAULT</div><div>- higher PW-cutoff</div><div>- change the U_MINUS_J value</div><div><br></div><div>Without having the output it is hard to guess what is going on. </div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, May 8, 2022 at 5:16:12 PM UTC+2 uri...@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><br></div><div>I've been trying to perform a CELL_OPT for Cu2O but the calculation sadly cannot converge the SCF cycles. </div><div><br></div><div> I tried all possible OT preconditioners with CG as minimizer by cp2k 6.1 edition which all failed and spin contamination even occurred under full_all condition. </div><div><br></div><div>I also tried the increase of max_scf from 100 to 400 as well as the energy gap from 1*10-4 to 1*10-2, yet neither of them worked.</div><div><br></div><div>So I'm wondering if any else had these issues and found ways to overcome them? And the input file is attached as follows.</div><div><br></div><div><p>Any help would be much appreciated. Thanks in advance. </p></div><div>Bests</div><div><br></div><div>Chelsea </div></blockquote></div>
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