Thank you Nick for your help. []'s
Camps Em qua, 4 de set de 2019 17:00, Nick Papior <[email protected]> escreveu: > 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 <[email protected]>: > >> 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 <[email protected]> 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 <[email protected]>: >>> >>>> 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 >
