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> </div><div> &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &BS &ALPHA N 2 L 1 NEL 2 &END ALPHA &BETA N 2 L 1 NEL 2 &END BETA &END BS &END KIND &KIND Cu_up ELEMENT Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &BS &ALPHA N 4 3 L 0 2 NEL -1 -1 &END ALPHA &BETA N 4 3 L 0 2 NEL -1 0 &END BETA &END BS &END KIND &KIND Cu_down ELEMENT Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &BS &ALPHA N 4 3 L 0 2 NEL -1 0 &END ALPHA &BETA N 4 3 L 0 2 NEL -1 -1 &END BETA &END BS &END KIND </div><div> </div><div>Thank you,</div><div>Frank</div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6034bcea-8c34-4898-acdc-04b0251f348fn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6034bcea-8c34-4898-acdc-04b0251f348fn%40googlegroups.com</a>.