Baderintegration

Software OPEN SOURCE
Trinkle, Dallas; Yu, Min;
(2015)
  • Publisher: Zenodo
  • Related identifiers: doi: 10.5281/zenodo.18776
  • Subject: zenodo | atoms in molecules | Uncategorized | Bader integration | basin of attraction

<p>Bader integration using weighted integration</p> <p>This code takes the grid-based output from VASP as from CHGCAR or AECCAR files and performs <em>Bader integration</em> over the basins of attraction. The call</p> <blockquote> <p>weight_int CHGCAR [grid1]... View more
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