[Pw_forum] Spin-Unrestricted Calculation for O2 Adsorption

[Nicola Marzari]

Dear Vic,


I think you could just specify the total_magnetization, and if the 
surface is metallic, or magnetic, use also smearing?

			nicola


On 08/05/2013 01:28, Vic Bermudez wrote:
> 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
>
>
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-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL