UT theoretical chemistry code forum

graeme wrote: " If you are interested in the local charge of the vacancy as compared to the charge that may be delocalized throughout the crystal, you can look at the total charge of the As atoms around the vacancy site. Subtracting off the charge of the lattice As atoms will give you a measure of ...

Thanks for your reply. As per my unsderstanding bader will integrate total charge around each charge density maximum and write to a bader volume coresponding to that maxima. The ACF.dat file will list all atomic centers and electronic charges are summed together from nearest charge density maximums ...

I want to do charge analysis for a neutral and charged vacancy of Ga in GaAs in VASP code. Here Ga is a charged vacancy that varies from +3 to -3 state. Is it possible to do Bader analysis for charged vacancy ?

Thanks