LPARD
LPARD = [logical]
Default: LPARD = .FALSE.
Description: Determines whether partial (band and/or k-point-decomposed) charge densities are evaluated.
An LPARD run is a postprocessing step that requires a pre-converged calculation. It writes the partial density, or multiple partial charge densities, to one PARCHG file or several PARCHG.*.* files, depending on the setting of LSEPB and LSEPK.
| Warning: The orbitals read from the WAVECAR file must be converged in a prior VASP run. |
| Warning: LPARD is not supported for noncollinear calculations (LNONCOLLINEAR=true). |
There are various ways to divide the partial-charge density. You can pick the contributing bands either by index (refer to NBMOD and IBAND) or by energy range (refer to EINT), and select contributing k points through KPUSE.
| Mind: If only the LPARD tag is set, without any other tags to specify the separation of charge, then the NBMOD tag defaults to -1. The valence-charge density (without the augmentation charges) is then written to the CHGCAR file, and no other partial-charge output is generated. |
Related tags and articles
IBAND, EINT, NBMOD, KPUSE, LSEPB, LSEPK, PARCHG, vaspout.h5, Band-decomposed charge densities