LPARD: Difference between revisions
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Description: Determines whether partial (band and/or '''k'''-point-decomposed) charge densities are evaluated. | Description: Determines whether partial (band and/or '''k'''-point-decomposed) charge densities are evaluated. | ||
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An {{TAG|LPARD}} run is a postprocessing step that requires a pre-converged calculation. It writes the partial density, or multiple partial charge densities, to one {{FILE|PARCHG}} file or several PARCHG.*.* files, depending on the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. | An {{TAG|LPARD}} run is a postprocessing step that requires a pre-converged calculation. It writes the partial density, or multiple partial charge densities, to one {{FILE|PARCHG}} file or several PARCHG.*.* files, depending on the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. If {{TAG|LPARDH5}} = .TRUE., the output is redirected from {{FILE|PARCHG}} to {{FILE|vaspout.h5}}. | ||
{{NB|warning| The orbitals read from the {{FILE|WAVECAR}} file must be converged in a prior VASP run.}} | {{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).}} | {{NB|warning| {{TAG|LPARD}} is not supported for noncollinear calculations ({{TAG|LNONCOLLINEAR}}{{=}}true).}} | ||
There are various ways to divide the valence 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 valence 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 {{ | {{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, regardless of {{TAG|LPARDH5}}.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
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{{TAG|LSEPB}}, | {{TAG|LSEPB}}, | ||
{{TAG|LSEPK}}, | {{TAG|LSEPK}}, | ||
{{TAG|LPARDH5}}, | |||
{{FILE|PARCHG}}, | {{FILE|PARCHG}}, | ||
{{FILE|vaspout.h5}}, | |||
[[Band-decomposed charge densities]] | [[Band-decomposed charge densities]] | ||
Revision as of 09:31, 13 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. If LPARDH5 = .TRUE., the output is redirected from PARCHG to vaspout.h5.
| 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 valence 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, regardless of LPARDH5. |
Related tags and articles
IBAND, EINT, NBMOD, KPUSE, LSEPB, LSEPK, LPARDH5, PARCHG, vaspout.h5, Band-decomposed charge densities