UT theoretical chemistry code forum

Thank you very much!

Can I ask how you worked that out? I thought you took away the charge from the number of valence electrons, but when I do this for CeO2, I have Ce as a negative ion, which is surely wrong? This is the output for CeO2: X Y Z CHARGE MIN DIST ATOMIC 0 0 0 9.699 1.2396 15.4635 0 2.7325 2.7325 9.699 1.23...

I have used the Bader analysis using chgsum.pl using AECCAR0 and AECCAR2, and then submitted this using bader CHGCAR -ref CHGCAR_sum. My ACF.dat file is below, but I'm not sure how reasonable they are, as the charges all seem quite low. # X Y Z CHARGE MIN DIST ATOMIC VOL ----------------------------...