QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: muhammzk on August 11, 2017, 12:07

Title: How to perform Bader charge analysis for metallic interface? Edit
Post by: muhammzk on August 11, 2017, 12:07

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?

How to perform Bader charge analysis for metallic interface?. Available from: https://www.researchgate.net/post/How_to_perform_Bader_charge_analysis_for_metallic_interface [accessed Aug 11, 2017].

Title: Re: How to perform Bader charge analysis for metallic interface? Edit
Post by: Daniele Stradi on August 11, 2017, 15:16

I think you are mixing up things here. To calculate the CDD, you need:

1) the Al/Fe cell;
2) the Al fragment (using the same cell as 1);
3) the Fe fragment (using the same cell as 1).

Therefore, if you are able to calculate the Al/Fe system, you should also be able to calculate the fragments to extract the CDD. The required cutoff for 2 and 3 will be that used for 1. 

Daniele.