Re: Min Distance
Posted: Mon Aug 25, 2014 1:57 am
First, doing the Bader analysis slice-by-slice is not expected to be accurate. When the normal to the Bader volumes are not contained within the slice, the algorithm will not give accurate zero-flux surfaces.
Second, it is not entirely clear to me how the normalization of your charge density is working. The definition of the CHGCAR in vasp ( http://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html ) defines the values at each cell to be the total charge in the cell (rho * V_cell). In this way, addition of the values in the CHGCAR file will give a total charge. If you have multiplied by volume (and you must think about if this is V_tot or V_cell) you will have to have a different normalization for the integration. For example, if you have a true charge density, you will have to multiply by the volume element when integrating (V_tot/(Nx*Ny*Nz)), which could be the reason why you find that you have to divide by the number of cells.
Second, it is not entirely clear to me how the normalization of your charge density is working. The definition of the CHGCAR in vasp ( http://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html ) defines the values at each cell to be the total charge in the cell (rho * V_cell). In this way, addition of the values in the CHGCAR file will give a total charge. If you have multiplied by volume (and you must think about if this is V_tot or V_cell) you will have to have a different normalization for the integration. For example, if you have a true charge density, you will have to multiply by the volume element when integrating (V_tot/(Nx*Ny*Nz)), which could be the reason why you find that you have to divide by the number of cells.