UT theoretical chemistry code forum

I encounter a problem with the atomic volumes used by the bader script when simulating OH adsorbed on-top of an adsorbed Bi atom on Pt. The resulting ACF.dat for the interesting atoms is : # X Y Z CHARGE MIN DIST ATOMIC VOL (Bi) 65 0.0000 0.0000 9.2783 0.0000 0.0000 0.0000 (O) 66 0.0000 0.0000 11 ...