VASP Forum

Dear All,
It is possible to calculate G0W0 for armchair graphene nanoribbon in VASP?
My results of band gap do not match with the Berkley GW code, and I also do not find any paper that performs such a 1D AGNR system calculation with GW in VASP.
Is there any problem with VASp to handle such a system?

However, no problem with DFT calculation or gaps.

Subrata

Hi Subrata,

Unfortunately, the GW implementation in VASP can not cope with low-dimensional systems. A truncation of the Coulomb potential in the direction(s) of the vacuum would be necessary. This is done for DFT, but not yet for GW (work in progress).