[CP2K-user] [CP2K:17451] Re: CuO - broken symmetry settings
Krack Matthias (PSI)
matthias.krack at psi.ch
Wed Aug 10 09:02:39 UTC 2022
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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