Ok, I see the mistake now. It is because you calculate the LDOS. The first value is the correct value, the second value corresponds to the V/H charges for the LDOS charge, so not really useful here. :)
I have submitted a patch for this! Thanks! Den tir. 3. sep. 2019 kl. 22.01 skrev I. Camps <ica...@gmail.com>: > Thank you for your reply. > > @Nick: I attached both files: input and output. > @Berna: They are different schemes but the output is shown twice with > different values. > > > []'s, > > Camps > > > On Mon, Sep 2, 2019 at 5:09 PM Nick Papior <nickpap...@gmail.com> wrote: > >> Could you share your input fdf? And also which version of siesta you are >> using? >> >> Den søn. 1. sep. 2019 kl. 22.01 skrev I. Camps <ica...@gmail.com>: >> >>> 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 >>> >> >> >> -- >> Kind regards Nick >> > -- Kind regards Nick
