The DOS using kpoint sampling and only PBE does not match the literature either. My inputs and outputs are attached. The top figure is the CP2K calculated DOS.<br><img alt="Presentation1.jpg" data-iml="1760630.5" width="504px" height="646px" src="cid:976aa492-88dd-4b28-b172-4fa09dfe794c"><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, August 31, 2022 at 12:35:25 PM UTC-4 mdsimula...@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;">To summarize what is wrong, the cell A side is too long, the cell B side is too short and the band gap is too small.<div><br></div><div>I'm using a 3x3x3 multiple unit cell and a U_MINUS_J 3.0</div><div><br></div><div>I'm currently running U_MINUS_J 0.0 and a small unit cell with only KPOINTS.<br><div><br></div><div>The experimental cell values: </div><div>ABC 4.653 3.410 5.108</div><div>ALPHA_BETA_GAMMA 90.00 99.48 90.00</div><div><br></div><div>The values I'm getting with:</div><div><div>ABC 4.846 3.208 5.172</div><div>ALPHA_BETA_GAMMA 90.00 94.526 90.00</div><br></div></div><div>The HOMO-LUMO gap from CP2K (using PRINT/MO/EIGENVALUES) is 0.96 eV and the reported value ~1.3 eV.</div><div><br></div><div>Anyone got any ideas???</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, August 29, 2022 at 11:38:43 AM UTC-4 <a href data-email-masked rel="nofollow">mdsimula...@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">Hello,<div><br></div><div>I have been trying to recreate a VASP calculation of CuO in CP2K 7.1 (I'm working on compiling CP2K 2022.1) with poor results. I've also seen this calculation using Quantum Espresso with good success too.</div><div><br></div><div>The calculation uses PBE+U and I'm using broken symmetry to set up the antiferromagnetic spins. </div><div><br></div><div>In the paper (<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.5b10431" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://pubs.acs.org/doi/10.1021/acs.jpcc.5b10431&source=gmail&ust=1662640914719000&usg=AOvVaw2ihT3n-0i-_jZfMX4gjav0">https://pubs.acs.org/doi/10.1021/acs.jpcc.5b10431</a>), they are able to get pretty good agreement with the experimental geometry (Table 1) even without the +U but regardless of my +U value, the optimized cell is terrible and the band gap is too low.</div><div><br></div><div>I have tried different U_MINUS_J values, 0 to 5, and 3 seems to be the "best". The high values lead to instability. I've also tried without broken symmetry but results are inconclusive (I need to play with this more).</div><div><br></div><div>Does anyone have any suggestions on why the calculation might be giving odd/wrong results?</div><div><br></div><div>My input, xyz coordinates, and output are attached.</div><div><br></div><div>If more information on my end is needed, please don't hesitate to ask.</div><div><br></div><div>This has been troubling me for a month now so any help would be greatly appreciated! </div><div><br></div><div>Best regards,</div><div>Frank</div></blockquote></div></blockquote></div>
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