[CP2K-user] [CP2K:17444] CuO - broken symmetry settings

[mdsimula...@gmail.com]

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:

        &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

Thank you,
Frank

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/6034bcea-8c34-4898-acdc-04b0251f348fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220807/5d99567d/attachment.htm>