My Community

Dear vasp users,

For the calculation of conductor and semiconductor composite, which smearing method should I use to optimize the geometry?

I want to construct ZnTe(semiconductor) on the Ti3C2(conductor) layer.

If I optimize a slab composed of above composite with ISMEAR=0, then I also have to optimize the Ti3C2 bulk structure with ISMEAR=0 before constructing the slab, although it is metallic material?

Thank you for the help.

Regards.

Hi,

Thanks for posting on the VASP forum. The Gaussian smearing method (ISMEAR=0) is suitable for both metals and semiconductors/insulators. However, it does require a careful choice of SIGMA. When you perform geometry optimization on the individual materials, you can follow the recommendations on the ISMEAR wiki page.

Thank you for the reply!