Dear Camps, The issue is not one of software related problems.Each methods have different poulation schemes. https://www.ncbi.nlm.nih.gov/pubmed/14648618 http://www.demon-software.com/public_html/support/htmlug/ug-node105.html
Sincerely, Berna Uyanık I. Camps <[email protected]>, 1 Eyl 2019 Paz, 23:00 tarihinde şunu yazdı: > 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 >
