UT theoretical chemistry code forum

Dear all,

I have noticed that there is 'total charge' in OUTCAR, which is generally divided to charges on s p and d bands. Also, we can obtain the total electronic charge of an atom from Bader analysis. It seems that the two values are not correlated. What the difference of these two values? Can we use the 'total charge' to explain something?

Thanks in advance.

Regards.

The total charge values reported in the OUTCAR are the values of the charge density projected onto spheres. The radius of the spheres is either specified in the INCAR (RWIGGS) or specified in the POTCAR files for PAW potentials.

The Bader charges use the Bader volumes rather than spheres to calculate the total charge.

Many thanks for the quick reply.