Total number of electrons different in Bader and in DFT
Posted: Tue Oct 17, 2023 9:05 am
Dear Bader users,
I am using Bader code to obtain the electron transfer in a complex formed by a carbon nanotube and a transition metal oxide encapsulated. When I run the DFT calculations in CP2K I obtain a number of electrons equal to 4316 but when I run Bader on the electron density cube file i have a total number of electrons equal to 4318.8554. How should I interpretate this result? My DFT calculations are done under periodic boundary conditions and using NC PP.
Thank you in advanced
I am using Bader code to obtain the electron transfer in a complex formed by a carbon nanotube and a transition metal oxide encapsulated. When I run the DFT calculations in CP2K I obtain a number of electrons equal to 4316 but when I run Bader on the electron density cube file i have a total number of electrons equal to 4318.8554. How should I interpretate this result? My DFT calculations are done under periodic boundary conditions and using NC PP.
Thank you in advanced