Lucas<div><br></div><div>Thanks for the information! </div><div><br></div><div>I'm not too familiar in antiferromagnetic materials. Are you able to suggest which keywords are important?</div><div><br></div><div>Thank you again,</div><div>Frank<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, August 6, 2022 at 6:06:52 PM UTC-4 Lucas Lodeiro 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;"><div dir="ltr">I see three things. First, use higher CUTOFF. With a REL_CUTOFF of 60 and oxygen pseudo (higher gaussian exponent ~12) a CUTOFF of 720 is necessary. Second, you are usign the LBFGS optimizer with a little cell (just 96 atoms), it is better BFGS. And the third and the most important, CuO is antiferromagnetic, so you have to set the magnetization for Cu centers, no just the whole system multiplicity.<div>Maybe this paper is useful: <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.115111" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.115111&source=gmail&ust=1659959609226000&usg=AOvVaw0tLYbMIwXuGA9CyMCVSxH-">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.115111</a><br><div><br></div><div>Regards - Lucas</div></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El sáb, 6 ago 2022 a las 16:48, <a href data-email-masked rel="nofollow">mdsimula...@gmail.com</a> (<<a href data-email-masked rel="nofollow">mdsimula...@gmail.com</a>>) escribió:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<div><br></div><div>I am attempting to cell_opt a 2x3x2 super cell of CuO using PBE-D3. During the optimization, the cell parameters change drastically. For instance, one cell angle changes from ~96 deg to ~90 deg.</div><div><br></div><div>I am wondering if I am setting up the system wrong as I have seen some literature that uses PBE and does not have massive cell changes.</div><div><br></div><div>I have attached my input files.</div><div><br></div><div>Thanks,</div><div>Frank</div>
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