LPARD - Revision history

Wolloch at 11:28, 18 December 2024

2024-12-18T11:28:08Z

← Older revision		Revision as of 11:28, 18 December 2024
Line 4:		Line 4:
	----		----
	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}}.~~-->~~		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).}}
Line 17:		Line 17:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	~~<!--~~{{TAG\|LPARDH5}},~~-->~~		{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

Wolloch at 10:19, 14 June 2024

2024-06-14T10:19:58Z

← Older revision		Revision as of 10:19, 14 June 2024
Line 7:		Line 7:
	{{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 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.}}

	== Related tags and articles ==		== Related tags and articles ==

Wolloch at 10:13, 14 June 2024

2024-06-14T10:13:17Z

← Older revision		Revision as of 10:13, 14 June 2024
Line 3:		Line 3:
	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.
	----		----
	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 ~~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 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~~, regardless of {{TAG\|LPARDH5}}~~.}}		{{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 ==
Line 16:		Line 17:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	{{TAG\|LPARDH5}},		<!--{{TAG\|LPARDH5}},-->
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

Wolloch at 09:31, 13 June 2024

2024-06-13T09:31:58Z

← Older revision		Revision as of 09:31, 13 June 2024
Line 3:		Line 3:
	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.
	----		----
	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 {{~~FILE~~\|~~PARCHG~~}} ~~file is written~~.}}		{{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 ==
Line 16:		Line 16:
	{{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]]

Huebsch at 07:45, 14 February 2024

2024-02-14T07:45:04Z

← Older revision		Revision as of 07:45, 14 February 2024
Line 1:		Line 1:
	{{TAGDEF\|LPARD\|[logical]\|.FALSE.}}		{{TAGDEF\|LPARD\|[logical]\|.FALSE.}}

	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.
	----		----
	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 of 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}}.
	{{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 ~~non-collinear~~ 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 {{FILE\|PARCHG}} file is written.}}		{{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 {{FILE\|PARCHG}} file is written.}}

	== Related tags and articles ==		== Related tags and articles ==

Huebsch: /* Related tags and articles */

2024-02-14T07:42:30Z

Wolloch: /* Related tags and articles */

2024-02-09T16:38:22Z

Huebsch at 12:04, 9 February 2024

2024-02-09T12:04:06Z

← Older revision		Revision as of 12:04, 9 February 2024
Line 22:		Line 22:
	----		----

	~~<!--~~[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Charge density]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Charge density]]

Huebsch: Huebsch moved page Construction:LPARD to LPARD without leaving a redirect

2024-02-09T12:02:31Z

Huebsch moved page Construction:LPARD to LPARD without leaving a redirect

← Older revision	Revision as of 12:02, 9 February 2024
(No difference)

Wolloch at 10:13, 6 February 2024

2024-02-06T10:13:08Z

← Older revision		Revision as of 10:13, 6 February 2024
Line 3:		Line 3:
	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.
	----		----
	A {{TAG\|LPARD}} ~~calculation~~ 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 of 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 of the setting of {{TAG\|LSEPB}} and {{TAG\|LSEPK}}.
	{{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 non-collinear calculations ({{TAG\|LNONCOLLINEAR}}{{=}}true).}}		{{NB\|warning\| {{TAG\|LPARD}} is not supported for non-collinear calculations ({{TAG\|LNONCOLLINEAR}}{{=}}true).}}

← Older revision		Revision as of 11:28, 18 December 2024
Line 4:		Line 4:
	----		----
	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}}.~~-->~~		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).}}
Line 17:		Line 17:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	~~<!--~~{{TAG\|LPARDH5}},~~-->~~		{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

← Older revision		Revision as of 10:19, 14 June 2024
Line 7:		Line 7:
	{{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 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.}}

	== Related tags and articles ==		== Related tags and articles ==

← Older revision		Revision as of 10:13, 14 June 2024
Line 3:		Line 3:
	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.
	----		----
	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 ~~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 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~~, regardless of {{TAG\|LPARDH5}}~~.}}		{{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 ==
Line 16:		Line 17:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	{{TAG\|LPARDH5}},		<!--{{TAG\|LPARDH5}},-->
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

← Older revision		Revision as of 09:31, 13 June 2024
Line 3:		Line 3:
	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.
	----		----
	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 {{~~FILE~~\|~~PARCHG~~}} ~~file is written~~.}}		{{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 ==
Line 16:		Line 16:
	{{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]]

← Older revision		Revision as of 07:45, 14 February 2024
Line 1:		Line 1:
	{{TAGDEF\|LPARD\|[logical]\|.FALSE.}}		{{TAGDEF\|LPARD\|[logical]\|.FALSE.}}

	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.
	----		----
	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 of 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}}.
	{{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 ~~non-collinear~~ 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 {{FILE\|PARCHG}} file is written.}}		{{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 {{FILE\|PARCHG}} file is written.}}

	== Related tags and articles ==		== Related tags and articles ==

← Older revision		Revision as of 07:42, 14 February 2024
Line 17:		Line 17:
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	~~{{TAG\|~~Band decomposed charge densities}}		[[Band-decomposed charge densities]]

	{{sc\|LPARD\|Examples\|Examples that use this tag}}		{{sc\|LPARD\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 16:38, 9 February 2024
Line 22:		Line 22:
	----		----

	[[Category:INCAR tag~~]][[Category:Electronic minimization~~]][[Category:Charge density]]		[[Category:INCAR tag]][[Category:Charge density]]