UT theoretical chemistry code forum

Yeah...I was starting to think there was something wrong w/ how I was using the Bader.exe or with the VASP calucations. I was up to 400^3 for one system and about the same for 2 other systems, but still having 2 extra electrons.

Appriciate the rapid response.

I must have been off on how I interpreted the need to include the valance and core electrons in the calculations. I was up to 400^3 grid size and still missing 2 electrons. I was beginning to get suspicious that there might be an issue with the convergence algo or that there was something amiss with...

Graeme, (others), Thanks...got it. I am looking at 1:1 Tantalum Nitride and I have been increasing the NGX,Y,Z to converge the total electrons in the system to the correct value. My cell has 3 Ta and 3 N which gives it about 240 electrons. At about NGX,Y,Z equal to 75, 75, and 45 respecitvely (as it...

Greetings,
When you suggest that the total charge should be correct when running a bader analysis on a system, do you mean the total electrons or the charge assocaited with a vacuum level?
Thanks

Greetings, I have a very basic question as I am just starting to understand the Bader Analysis, your implementation and the output files. If I were to run the Bader.exe on a VASP CHGCAR file and I have the output of the Volume of the atoms provided. Can I use the Volume, assume a radius and extract ...