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This page gives hints on how to perform a Bader analysis with the ABINIT package.


The postprocessor of ABINIT, called AIM (Atom-In-Molecule), performs the Bader analysis on the basis of the charge density, norm-conserving pseudopotential cases only, complemented by the core charge densities provided in There is a specific aim help file for this ABINIT postprocessor.


  • crit computation of CRITical points
  • denout electronic DENsity OUTput
  • dltyp Density or Laplacian TYP output
  • follow FOLLOW the gradient path
  • gpsurf GraPhic output for the bader SURFace
  • irho Integration of the charge density RHO
  • ivol Integration of the VOLume
  • lapout electronic density LAPlacian OUTput
  • rsurf computation of the Radius bader SURFace
  • surf computation of the bader SURFace



  • dpclim DPCLIM
  • lgrad Low GRADient criterion
  • lgrad2 Low GRADient criterion 2
  • lstep Length of the planned search STEP
  • lstep2 Length of the planned search STEP 2
  • maxatd MAXimal ATomic Distance
  • maxcpd MAXimal CP Distance
  • vpts Vectors defining the PoinTS of the surface


  • atrad bader ATomic RADius
  • coff1 COeFFicient 1
  • coff2 COeFFicient 2
  • foldep FOLlow DEParture
  • folstp FOLlow STeP
  • inpt numer of INtegration PoinTs
  • ngrid Number of GRID points
  • nsa Number of Supercell points in direction A
  • nsb Number of Supercell points in direction B
  • nsc Number of Supercell points in direction C
  • phimin PHI MINimal angle
  • radstp RADial STeP
  • ratmin Radius Atomic MINimal
  • rsurdir Radius SURface DIRection
  • scal SCALing of the cartesian coordinates
  • thetamin THETA MINimal angle

Selected Input Files