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>
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