[Pw_forum] Charge density minus atomic ones

[Juan Jose Melendez Martinez]

Dear all

We want to calculate the change in the electronic density when a molecule is added to a crystal frame. We have seen that pp.x allows one (plot_num 9) calculate the actual electronic density minus the superposition of the atomic ones. Our question is: how does QE calculate the reference electronic density, that is, the superposition of atomic ones? My guess it that it builds it from the pseudopotential file, so that only one run is enough. Is this right?

Thanks in advance.

Juanjo

Dr. Juan J. Meléndez Martínez
Dpt. of Physics
University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)