LPARD: Difference between revisions

Revision as of 10:19, 14 June 2024

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.

@@ Line 7: / Line 7: @@
 {{NB|warning| The orbitals read from the {{FILE|WAVECAR}} file must be converged in a prior VASP run.}}
 {{NB|warning| {{TAG|LPARD}} is not supported for noncollinear calculations ({{TAG|LNONCOLLINEAR}}{{=}}true).}}
-There are various ways to divide the partial-charge density. You can pick the contributing bands either by index (refer to {{TAG|NBMOD}} and {{TAG|IBAND}}) or by energy range (refer to {{TAG|EINT}}), and select contributing '''k''' points through {{TAG|KPUSE}}.
+There are various ways to divide the partial charge density. You can pick the contributing bands either by index (refer to {{TAG|NBMOD}} and {{TAG|IBAND}}) or by energy range (refer to {{TAG|EINT}}), and select contributing '''k''' points through {{TAG|KPUSE}}.
-{{NB|mind|If only the {{TAG|LPARD}} tag is set, without any other tags to specify the separation of charge, then the {{TAG|NBMOD}} tag defaults to -1. The valence-charge density (without the augmentation charges) is then written to the {{FILE|CHGCAR}} file, and no other partial-charge output is generated.}}
+{{NB|mind|If only the {{TAG|LPARD}} tag is set, without any other tags to specify the separation of charge, then the {{TAG|NBMOD}} tag defaults to -1. The valence charge density (without the augmentation charges) is then written to the {{FILE|CHGCAR}} file, and no other partial charge output is generated.}}
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