restrict to initial spins (BS Section)

Chris Campbell chris... at gmail.com
Fri Apr 28 14:55:52 UTC 2017


Hello,

I was just wondering if someone knew a keyword to fix the spin 
configuration to what is stated in my BS section during my GEO_OPT?

I have two copper types in my material which I GEO_OPT. The copper (Cu2+) 
are dimers so I stated in my BS section one up and one down;  but they seem 
to change after the optimisation creating some dimers with both coppers 
have positive spin moments and vice versa.

    &KIND Cu1
      ELEMENT CU
      BASIS_SET DZVP-MOLOPT-SR-GTH-q11
      POTENTIAL GTH-PBE-q11
       &BS  
         &ALPHA
           NEL  0 -1
           L  2 0
           N  3 4
         &END ALPHA
         &BETA
           NEL  -2 -1
           L  2 0
           N  3 4
         &END BETA
       &END BS
    &END KIND
    &KIND Cu2
      ELEMENT CU
      BASIS_SET DZVP-MOLOPT-SR-GTH-q11
      POTENTIAL GTH-PBE-q11
       &BS 
         &ALPHA
           NEL  -2 -1
           L  2 0
           N  3 4
         &END ALPHA
         &BETA
           NEL  0 -1
           L  2 0
           N  3 4
         &END BETA
       &END BS
    &END KIND

Would really appreciate any insight into this.
I have already attempted not using the BS section and simply stating a 
MULTIPLICITY but run into the same issue as above (Both coppers in a Copper 
dimer having the same sign of spin moment)

Cheers,
Chris 
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