LPARDH5 - Revision history

Wolloch at 14:05, 15 October 2025

2025-10-15T14:05:53Z

@@ Line 7: / Line 7: @@
 If the output is redirected to {{FILE|vaspout.h5}}, {{py4vasp}} can be used to analyze the partial charge density and to simulate STM pictures.
-== Related tags and articles ==
 {{TAG|LPARD}},
 {{TAG|LWAVEH5}},

Wolloch at 14:26, 17 January 2025

2025-01-17T14:26:36Z

← Older revision		Revision as of 14:26, 17 January 2025
Line 2:		Line 2:

	Description: {{TAG\|LPARDH5}} determines whether the partial charges are written to {{FILE\|PARCHG}} or {{FILE\|vaspout.h5}}.		Description: {{TAG\|LPARDH5}} determines whether the partial charges are written to {{FILE\|PARCHG}} or {{FILE\|vaspout.h5}}.
	{{NB\|~~mind\|This tag is only available as of VASP.~~6.5.0.}}		{{Available\|6.5.0}}
	----		----
	[[Band-decomposed charge densities\|Partial charges]] can be calculated as a postprocessing step when {{TAG\|LPARD}} = .TRUE.. The output is written to one or several {{FILE\|PARCHG}} files if {{TAG\|LPARDH5}}=.FALSE., and to {{FILE\|vaspout.h5}} if {{TAG\|LPARDH5}}=.TRUE.. If {{TAG\|NBMOD}} = -1, the setting of {{TAG\|LPARD}} is irrelevant. Instead of a {{FILE\|PARCHG}} file, or a partial_charges group in the {{FILE\|vaspout.h5}} hdf5 file, a {{FILE\|CHGCAR}} file ''without'' augmentation charges will be written.		[[Band-decomposed charge densities\|Partial charges]] can be calculated as a postprocessing step when {{TAG\|LPARD}} = .TRUE.. The output is written to one or several {{FILE\|PARCHG}} files if {{TAG\|LPARDH5}}=.FALSE., and to {{FILE\|vaspout.h5}} if {{TAG\|LPARDH5}}=.TRUE.. If {{TAG\|NBMOD}} = -1, the setting of {{TAG\|LPARD}} is irrelevant. Instead of a {{FILE\|PARCHG}} file, or a partial_charges group in the {{FILE\|vaspout.h5}} hdf5 file, a {{FILE\|CHGCAR}} file ''without'' augmentation charges will be written.

Wolloch at 14:02, 18 December 2024

2024-12-18T14:02:42Z

← Older revision		Revision as of 14:02, 18 December 2024
Line 1:		Line 1:
	{{TAGDEF\|LPARDH5\|[logical]\|.FALSE.}}		{{TAGDEF\|LPARDH5\|[logical]\|.FALSE.}}

	Description: ~~Determines~~ whether partial ~~(band and/or '''k'''-point-decomposed) charge densities~~ are written to {{FILE\|~~vaspout.h5~~}} ~~instead of~~ {{FILE\|~~PARCHG~~}}.		Description: {{TAG\|LPARDH5}} determines whether the partial charges are written to {{FILE\|PARCHG}} or {{FILE\|vaspout.h5}}.
	{{NB\|mind\|This tag is only available as of VASP.6.5.0.}}		{{NB\|mind\|This tag is only available as of VASP.6.5.0.}}
	----		----
	~~IF {{TAG\|LPARDH5}} = .TRUE., the~~ [[Band-decomposed charge densities\|~~partial charge density~~]] ~~from~~ a ~~post-processing run with~~ {{TAG\|LPARD}} = .TRUE. ~~can be analyzed with~~ {{~~py4vasp~~}}. E.g. ~~for~~ the ~~simulation~~ of ~~scanning tunneling microscopy (STM) images~~.		[[Band-decomposed charge densities\|Partial charges]] can be calculated as a postprocessing step when {{TAG\|LPARD}} = .TRUE.. The output is written to one or several {{FILE\|PARCHG}} files if {{TAG\|LPARDH5}}=.FALSE., and to {{FILE\|vaspout.h5}} if {{TAG\|LPARDH5}}=.TRUE.. If {{TAG\|NBMOD}} = -1, the setting of {{TAG\|LPARD}} is irrelevant. Instead of a {{FILE\|PARCHG}} file, or a partial_charges group in the {{FILE\|vaspout.h5}} hdf5 file, a {{FILE\|CHGCAR}} file ''without'' augmentation charges will be written.

			If the output is redirected to {{FILE\|vaspout.h5}}, {{py4vasp}} can be used to analyze the partial charge density and to simulate STM pictures.
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LPARD}},		{{TAG\|LPARD}},
			{{TAG\|LWAVEH5}},
			{{TAG\|LCHARGH5}},
	{{TAG\|IBAND}},		{{TAG\|IBAND}},
	{{TAG\|EINT}},		{{TAG\|EINT}},
Line 15:		Line 18:
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	~~{{FILE\|vaspout.h5}},~~		[[band-decomposed charge densities]]
	[[~~Band~~-decomposed charge densities]]

	{{sc\|LPARDH5\|Examples\|Examples that use this tag}}		{{sc\|LPARDH5\|Examples\|Examples that use this tag}}
	----		----

	[[Category:INCAR tag]][[Category:Charge density]]		[[Category:INCAR tag]][[Category:Charge density]]

Wolloch at 11:27, 18 December 2024

2024-12-18T11:27:26Z

← Older revision		Revision as of 11:27, 18 December 2024
Line 4:		Line 4:
	{{NB\|mind\|This tag is only available as of VASP.6.5.0.}}		{{NB\|mind\|This tag is only available as of VASP.6.5.0.}}
	----		----
	IF {{TAG\|LPARDH5}} = .TRUE., the partial charge density from a post-processing run with {{TAG\|LPARD}} = .TRUE. can be analyzed with {{py4vasp}}. E.g. for the simulation of scanning tunneling microscopy (STM) images.		IF {{TAG\|LPARDH5}} = .TRUE., the [[Band-decomposed charge densities\|partial charge density]] from a post-processing run with {{TAG\|LPARD}} = .TRUE. can be analyzed with {{py4vasp}}. E.g. for the simulation of scanning tunneling microscopy (STM) images.

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

Wolloch: Created page with "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: Determines whether partial (band and/or '''k'''-point-decomposed) charge densities are written to {{FILE|vaspout.h5}} instead of {{FILE|PARCHG}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- IF {{TAG|LPARDH5}} = .TRUE., the partial charge density from a post-processing run with {{TAG|LPARD}} = .TRUE. can be analyzed with {{py4vasp}}. E.g. for the simulation of scanning tunneling microscopy (STM) images...."

2024-12-18T11:23:13Z

Created page with "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: Determines whether partial (band and/or '''k'''-point-decomposed) charge densities are written to {{FILE|vaspout.h5}} instead of {{FILE|PARCHG}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- IF {{TAG|LPARDH5}} = .TRUE., the partial charge density from a post-processing run with {{TAG|LPARD}} = .TRUE. can be analyzed with {{py4vasp}}. E.g. for the simulation of scanning tunneling microscopy (STM) images...."

New page

{{TAGDEF|LPARDH5|[logical]|.FALSE.}}

Description: Determines whether partial (band and/or '''k'''-point-decomposed) charge densities are written to {{FILE|vaspout.h5}} instead of {{FILE|PARCHG}}.
{{NB|mind|This tag is only available as of VASP.6.5.0.}}
----
IF {{TAG|LPARDH5}} = .TRUE., the partial charge density from a post-processing run with {{TAG|LPARD}} = .TRUE. can be analyzed with {{py4vasp}}. E.g. for the simulation of scanning tunneling microscopy (STM) images.

== Related tags and articles ==
{{TAG|LPARD}},
{{TAG|IBAND}},
{{TAG|EINT}},
{{TAG|NBMOD}},
{{TAG|KPUSE}},
{{TAG|LSEPB}},
{{TAG|LSEPK}},
{{FILE|PARCHG}},
{{FILE|vaspout.h5}},
[[Band-decomposed charge densities]]

{{sc|LPARDH5|Examples|Examples that use this tag}}
----

[[Category:INCAR tag]][[Category:Charge density]]