[CP2K:6724] BROKEN SYMMETRY

[Rizwan Nabi]

Hi S Ling
 Thank you for your response 

I think I have got an idea  now. Is it right to mention NEL values for 
V(II) like this then as per that post. Sorry  for asking same question over 
and again.

V(II) i.e V in +2 oxidation state will have NEL values as. Correct me if 
 am wrong. 

V1 (SPIN UP) AND V2 (SPIN DOWN)

&KIND V1
      ELEMENT      V
      BASIS_SET    DZVP-MOLOPT-SR-GTH
      POTENTIAL    GTH-BLYP-q13
 &BS
        &ALPHA
          NEL        -2      7
          L             0       2
          N            4       3
        &END
        &BETA
          NEL       -2      -7
          L            0       2
          N           4       3
      &END
    &END
   &END
 &KIND V2
      ELEMENT      V
      BASIS_SET    DZVP-MOLOPT-SR-GTH
      POTENTIAL    GTH-BLYP-q13
      &BS
        &ALPHA
          NEL         -2      -7
          L              0      2
          N             4      3
        &END
        &BETA
          NEL       -2       7
          L            0       2
          N           4       3
      &END




Regads

Rizwan
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