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}}. If {{TAG|LPARDH5}} = .TRUE., the output is redirected from {{FILE|PARCHG}} to {{FILE|vaspout.h5}}. | 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 | 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.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
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{{TAG|LSEPB}}, | {{TAG|LSEPB}}, | ||
{{TAG|LSEPK}}, | {{TAG|LSEPK}}, | ||
{{TAG|LPARDH5}}, | <!--{{TAG|LPARDH5}},--> | ||
{{FILE|PARCHG}}, | {{FILE|PARCHG}}, | ||
{{FILE|vaspout.h5}}, | {{FILE|vaspout.h5}}, | ||
Revision as of 10:13, 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. |
Related tags and articles
IBAND, EINT, NBMOD, KPUSE, LSEPB, LSEPK, PARCHG, vaspout.h5, Band-decomposed charge densities