how to check the number of NG(X,Y,Z) is large enough?
Posted: Tue Jul 30, 2013 5:58 am
In "Using the Bader analysis with the VASP code" introduction. In the last sentence, it is written that "it is essential to do a few calculations, increasing NG(X,Y,Z)F until the total charge is correct." My question is what does "total charge" mean. Where can I find it? Does it mean the "NUMBER OF ELECTRONS" in ACF.dat file?
Thank you.
Thank you.