Also, the birnissite structure was built under D6h symmetry, while cp2k (version 2023.2) was not detect this symmetry, but find C2/m symmetry.<div>Here is the printed symmetry information. </div><div>Even when I changed the "EPS_SYMMETRY" value, D6h symmetry cannot be found.</div><div>========</div><div>Crystal Symmetry Information<br />       International Symbol:                                                C2/m<br />       Point Group Symbol:                                                   2/m<br />       Schoenflies Symbol:                                                 C2h^3<br />       Number of Symmetry Operations:                                         16<br /><div>========</div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, August 10, 2023 at 2:47:00 PM UTC+8 dockery liu 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>In calculating the ion insertion between layers of hexagonally structured birnessite (MnO2), we encountered the problem of SCF not converging. </div><div><br></div><div>When there is no ion insertion, SCF converges smoothly. Once Li or K atoms are inserted in the interlayer, SCF fails to converge. </div><div><br></div><div>May I know how to solve this problem, below is my input file.<br></div><div><br></div><div>Thanks in advance,</div><div>Tong Liu</div></blockquote></div>

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