[Pw_forum] Spin-Unrestricted Calculation for O2 Adsorption

[Vic Bermudez]

Hello,

	I want to do a calculation for O2 (in its triplet ground state) adsorbing
on a surface. The surface, as usual, is modeled using a two-dimensional slab
supercell. For the free O2 molecule I know how to treat the triplet ground
state using

&SYSTEM
.
.
nspin=2,
starting_magnetization=0.17,
nband=8,
occupations='from_input',
.
.
/

OCCUPATIONS
1 1 1 1 1 1 1 0
1 1 1 1 1 0 0 0


	What I don't know is how to extend this type of input to the adsorption
case. It doesn't seem practical to specify "nband" and "occupations" for the
entire supercell + O2. There has to be a better way, but I haven't been able
to find anything in the documentation or at the users' forum.
	Any help would be much appreciated.

Thanks,
Vic Bermudez


Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347

  Phone: 202-767-6728
  FAX: 202-767-1165
  E-mail: victor.bermudez at nrl.navy.mil