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| description | authors |
|---|---|
| How to analyze the densities and potentials | SS, XG, YG |
This page gives hints on how to analyze the densities and potentials with the ABINIT package.
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. topic: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 help:cut3d, as well as the tutorial:cut3d.
Related Input Variables
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Selected Input Files
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Tutorials
- tutorial:cut3d explains the use and input parameters needed for the "Cut 3-Dimensional files" post-processor of the ABINIT package