Hello,
I hope you are doing well. I am trying to use the compute voronoi/atom command with the occupation option. From my understanding, during the first invocation, the system is divided into cells, where each cell contains an atom. This is why we see a ‘1’ in the first column for all atoms. Summing this first column should give the total number of atoms.
However, in subsequent invocations, the number of atoms in each cell is recalculated. My issue is that when I sum the first column of the output in the subsequent invocations, I find that the total exceeds the actual number of atoms. Could you help me understand if there’s something I’m missing or if my interpretation is incorrect?
Thank you for your help!