How to perform Bader charge analysis for metallic interface?

zeeshan039 · Post by **zeeshan039** » Fri Aug 11, 2017 11:31 am

I want to calculate charge density difference (CDD) for Al and Fe interface. For the direct calculation of CDD it is necessary to determine charge density of constituent blocks in the same real space points (FFT grid) where the whole system is determined. This requirement implies the calculation of isolated surface slabs and interface in the same supercell, with the same FFT grid. This calculation is not feasible since for isolated slabs in the same supercell a too large gap should be introduced, and a consequently too large number of plane waves should be involved. Computational cost prohibits such a calculation.

Can you please suggest solution for this problem?

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