# Bader analysis

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

##### Copyright (C) 2016-2017 ABINIT group (PCasek,FF,XG)

Mentioned in help_features#8.

### Table of content:

- 1. Introduction.
- 2. Related input variables.
- 3. Selected input files.

### 1. Introduction.

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 https://www.abinit.org/downloads/core_electron. There is a specific aim help file for this ABINIT postprocessor.
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### 2. Related input variables.

Compulsory input variables:

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

Basic input variables:

... atom@aim [index of ATOM]
... nphi@aim [Number of PHI angle]
... ntheta@aim [Number of THETA angles]
... phimax@aim [PHI MAXimal angle]
... thetamax@aim [THETA MAXimal angle]

Useful input variables:

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

Input variables for experts:

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

WARNING : as of ABINITv8.6.x, the list of input files provided in the specific section of the topics Web pages is still to be reviewed/tuned. In some cases, it will be adequate, and in other cases, it might be incomplete, or perhaps even useless.
The user can find some related example input files in the ABINIT package in the directory /tests, or on the Web:

tests/v3/Input: t56.in t57.in

tests/v4/Input: t30.in t31.in t32.in t33.in t34.in

tests/v6/Input: t18.in t19.in
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