QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on October 1, 2016, 13:51

Title: Electron difference density of bulk and individual atoms
Post by: GJK on October 1, 2016, 13:51

We have the script to calculate the over all electron density for a complete system.

Could you provide atk users with a script for calculating the overall electron difference density for the complete system or independent atoms??

Thank you

Title: Re: Electron difference density of bulk and individual atoms
Post by: zh on October 2, 2016, 03:18

First, do the electron density for the whole system, noted as rho_all
Do the a loop for all atoms. In this loop, the structure contains one atom, whose position is same as the one in the whole system. The charge density is calculated for such one-atom structure, note as rho_i

Finally,  delta rho =  rho_all - \sum_i^N  rho_i