Hi, I'm not familiar with Barder analysis. but, you can get such information at user's guide of siesta-3.2 or later.
here is a short extract from it: This file can be post-processed by the program Util/grid2cube to convert it to the “cube” format, accepted by several Bader-analysis programs(for example, see http://theory.cm.utexas.edu/bader/) --snip-- The suggested way to run the Bader analysis with the Univ. of Texas code is to use both the RHO and BADER files (both in “cube” format), with the BADER file providing the“reference” and the RHO file the actual significant valence charge data which is important in bonding. (See the notes for pseudopotential codes in the above web page.) For example, for the h2o-pop example: bader h2o-pop.RHO.cube -ref h2o-pop.BADER.cube HTH Tomo ----- Original Message ----- > Dear siesta users, > > I work on adsorption of molecule on graphene sheet by siesta3-2 package. > I write SaveBaderCharge .true. in input file.fdf. > so systemlable.bader is produced. > I want to know how use from systemlable.bader . > > I want to know the number value of charge for each atom of molecule or > graphene. > > please help me if it is possible for you. > thanks in advance. > Somayeh Fotoohi
