Hello SIESTers, I am trying to analyze the charge transfer when a metal is absorbed on a surface. In order to do that, I calculated the charges using different schemes implemented in SIESTA (Mulliken, Hirshfeld, Voronoi and Bader).
At the end of the output (bellow), I got two values for the Hirshfeld and Voronoi. My question is: why did I got two values instead of one? ##### Output for Pb *Hirshfeld Net Atomic Populations:Atom # Qatom Species 1 -0.000 PbVoronoi Net Atomic Populations:Atom # Qatom Species 1 -0.000 PbBader Analysis core-charge setup. Radii (standard, H): 1.000 0.600dhscf: Vacuum level (max, mean) = 0.003377 0.003376 eVHirshfeld Net Atomic Populations:Atom # Qatom Species 1 6.000 PbVoronoi Net Atomic Populations:Atom # Qatom Species 1 6.000 Pb* ##### Output for Pb []'s, Camps
