UT theoretical chemistry code forum

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 the ionic radius of the atom?

I think I understand the basics of the code and have worked through getting the AECCAR0/2 to converge. BUT, I am not 100% confident on the values I am getting out of the analysis and want to understand if there are any quick checks on the calculation.

Thank you,
Mike

You could do this volume calculation if you have a bulk system (i.e. no large vacuum spaces in the cell). If the atoms are all of the same type, the average volume per atom will just be the volume of the cell divided by the number of atoms. If the atoms are of different type, the partitioning of the volume will be somewhat different.