[CP2K-user] [CP2K:18614] Fixing Spin moments
GARIMA
bangar263 at gmail.com
Wed Apr 5 10:41:06 UTC 2023
Hello everyone,
I am unable to fix the spin moment of Cu in my MOF.
I am giving this input
&KIND Cu1
ELEMENT Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&BS
&ALPHA
NEL -2 -1
L 0 2
N 4 3
&END ALPHA
&BETA
NEL -2 0
L 0 2
N 4 3
&END BETA
&END BS
&END KIND
&KIND Cu2
ELEMENT Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&BS
&ALPHA
NEL -2 0
L 0 2
N 4 3
&END ALPHA
&BETA
NEL -2 -1
L 0 2
N 4 3
&END BETA
&END BS
&END KIND
&KIND Cu3
ELEMENT Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&BS
&ALPHA
NEL -2 -1
L 0 2
N 4 3
&END ALPHA
&BETA
NEL -2 0
L 0 2
N 4 3
&END BETA
&END BS
&END KIND
&KIND Cu4
ELEMENT Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&BS
&ALPHA
NEL -2 0
L 0 2
N 4 3
&END ALPHA
&BETA
NEL -2 -1
L 0 2
N 4 3
&END BETA
&END BS
&END KIND
here, basically, Cu1 is upspin
Cu2- downspin
Cu3- upspin
Cu4- downspin
in the output file, I am getting this. Can anyone help with this?
Regards
Garima
[image: Capture.PNG]
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