<br>Dear all<div><br></div><div>The problem has been solved, the Diagonalisation rather than OT would converge the scf cycle and CEL-OPT.</div><div><br></div><div>However, a new one occurred in the following GEO-OPT which could hardly converge with an increasing total force and DFT+U energy. I've attached the input and output and I would really appreciate the suggestions.</div><div><div><p>Thanks in advance. </p></div><div>Bests</div><div><br></div><div>Chelsea </div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年5月10日星期二 UTC+8 10:23:59<Faye Guo> 写道：<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
Marcella<div><br></div><div>Thank you very much for your help. I've watched some of your lectures on youtube which are of great help to me as a very beginner in cp2k and computaional method.</div><div><br></div><div>As to my case:</div><div>1. Smaller U-J value from 5-6.8 still failed to converge the scf cycle</div><div>2. I'm confused about whether DFT+U method is right for Cu2O optimization as the magnetic moment is only about 0.012uB( data from material project). And I do read some papers discussing Cu2O modeling without +U information </div><div>3. I've tried the DIIS minimizer method which did converge the scf cycle but brought about an abnormal GEO-optimization result. I guess this might related to that DIIS method is likely to give an unstable solution</div><div>I'll try the other options to see if there's anyone could make it.</div><div><br></div><div>I've uploaded the input and output files for both DIIS and CG methods and I really appreciated your help.</div><div><br></div><div>Bests</div><div>Chelsea</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年5月9日星期一 UTC+8 16:38:08<Marcella Iannuzzi> 写道：<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 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 <a rel="nofollow">uri...@gmail.com</a> 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></blockquote></div></blockquote></div>
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