PARCHG: Revision history

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7 March 2024

22 February 2024

14 February 2024

9 February 2024

6 February 2024

2 February 2024

1 February 2024

  • curprev 16:4416:44, 1 February 2024Wolloch talk contribs 1,796 bytes +1,796 Created page with "{{FILE|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG|LPARD}} = .TRUE.. The file has the same structure as the {{FILE|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE|CHGCAR}}. The units are also equivalent to {{FILE|CHG}} and {{FILE|CHGCAR}}, charge density <math>n(r)</math> multiplied by the grid volume <math>V_\..."