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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