[Pw_forum] optimization of unit cell or supercell

[James Lee]

Hi,
I would like to study adsorption of organic compound on the surface of TiO2. I need to build a 3*3 surface of TiO2.
There are two ways to do this:
1- optimizing unit cell of TiO2 and then repeat the coordination to construct 3*3 surface and its slab.
2- optimize 3*3*3 supercell and then cleave the surface with appropriate layers.

I think due to the reconstruction and relaxation of slab, it is better to use the second way. Is it right?

James Lee
Master student in Chemical Engineering.

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