UT theoretical chemistry code forum

graeme wrote: > If you are analyzing the CHGCAR file, the sum of the valence charge will > always be correct. Increasing the fft grid density can be used to check > convergence of the Bader charges on each atom. As I am recently started doing Bader analysis, I think i cant understand fully, unless y...

Dr Graeme, As i need to understand more, about your part reply above, as i copied below: ((this is to check whether my procedure is correct or not) ) ".....One finally note is that you need a fine fft grid to accurately reproduce the correct total core charge. It is essential to do a few calcul...