Hello, <div><br></div><div>I am attaching an updated input.</div><div><br></div><div>Thanks<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, August 7, 2022 at 2:51:23 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;">I am attempting to do a geometry optimization of CuO and it was pointed out on this forum that CuO is antiferomagnetic so I am thinking I need to use broken symmetry.  Is someone able to double check my settings:<div><br></div><div>        &KIND O<br>            ELEMENT    O<br>            BASIS_SET DZVP-MOLOPT-SR-GTH<br>            POTENTIAL GTH-PBE<br>            &BS<br>                &ALPHA<br>                    N 2<br>                    L 1<br>                    NEL 2<br>                &END ALPHA<br>                &BETA<br>                    N 2<br>                    L 1<br>                    NEL 2<br>                &END BETA<br>            &END BS<br>        &END KIND<br><br>        &KIND Cu_up<br>            ELEMENT    Cu<br>            BASIS_SET DZVP-MOLOPT-SR-GTH<br>            POTENTIAL GTH-PBE<br>            &BS<br>                &ALPHA<br>                    N    4  3<br>                    L    0  2<br>                    NEL -1 -1<br>                &END ALPHA<br>                &BETA<br>                    N    4  3<br>                    L    0  2<br>                    NEL -1  0<br>                &END BETA<br>            &END BS<br>        &END KIND<br><br>        &KIND Cu_down<br>            ELEMENT    Cu<br>            BASIS_SET DZVP-MOLOPT-SR-GTH<br>            POTENTIAL GTH-PBE<br>            &BS<br>                &ALPHA<br>                    N    4  3<br>                    L    0  2<br>                    NEL -1  0<br>                &END ALPHA<br>                &BETA<br>                    N    4  3<br>                    L    0  2<br>                    NEL -1 -1<br>                &END BETA<br>            &END BS<br>        &END KIND<br></div><div><br></div><div>Thank you,</div><div>Frank</div></blockquote></div>

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