[Pw_forum] Conservation of spin on oxygen adsorption

[Paolo Giannozzi]

On Mar 1, 2011, at 7:08 , mohnish pandey wrote:

> how to conserve the spin multiplicity of O2 molecule
> during adsorption

all you can do is to keep the total magnetization of the
system (O2+metal cluster) fixed to the value for O2 far
from the metal cluster (e.g. 2 if the meta cluster has no
spi polarization)

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222