[CP2K-user] [CP2K:17451] Re: CuO - broken symmetry settings

[Krack Matthias (PSI)]

Hi Frank

almost, the following should create an initial Cu 3d^9 spin up (Cu_a) and spin down (Cu_b) antiferromagnetic configuration for CuO:

  &KIND O
   &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_a
   &BS
    &ALPHA
     N    4  3
     L    0  2
     NEL -1  0
    &END ALPHA
    &BETA
     N    4  3
     L    0  2
     NEL -1 -2
    &END BETA
   &END BS
  &END KIND
  &KIND Cu_b
   &BS
    &ALPHA
     N    4  3
     L    0  2
     NEL -1 -2
    &END ALPHA
    &BETA
     N    4  3
     L    0  2
     NEL -1  0
    &END BETA
   &END BS
  &END KIND

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of "mdsimula... at gmail.com" <mdsimulationgroup at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Tuesday, 9 August 2022 at 18:10
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17449] Re: CuO - broken symmetry settings

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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