[CP2K-user] [CP2K:17449] Re: CuO - broken symmetry settings

[mdsimula...@gmail.com]

Hello, 

I am attaching an updated input.

Thanks

On Sunday, August 7, 2022 at 2:51:23 PM UTC-4 mdsimula... at gmail.com wrote:

> 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
>

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