[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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