Analysis of densities and potentials

This page gives hints on how to analyze the densities and potentials with the ABINIT package.

Copyright (C) 2016-2017 ABINIT group (SS,XG,YG)
Mentioned in   help_features#8.

Table of content:

 
 

1. Introduction.

All the files that have the density and potential format, see topic_printing can be analyzed with the "Cut3D" postprocessor. In particular, it can produce two-dimensional cuts (or one-dimensional cuts) through the three-dimensional data, suitable for later visualisation using e.g. Abipy. It can perform the Hirshfeld computation of atomic charges. It can analyse the charge contained in an atomic sphere, and determine the angular momentum projected charge (l=0 to 4) contained in that sphere. (only available for norm-conserving pseudopotentials)

See the cut3d help file, as well as the lesson_analysis_tools.

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2. Related lesson(s) of the tutorial.

  • lesson_analysis_tools explains the use and i/o parameters needed for the "Cut 3-Dimensional files" post-processor of the ABINIT package

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