UT theoretical chemistry code forum

Ok, it seems to work good now! Thank you very much, you have been vert kind!

Good morning, I am trying to perform a Bader analysis on CO2 molecule as preliminary test for future calculations. I am using VASP and the script you developped. I am using a 15x15x15 Angstrom box and a soft PAW pseudopotential. Below you can find my INCAR file: SYSTEM = IBRION=-1 POTIM=0.1 ISYM=0 #...