LSEPK - Revision history

Singraber at 08:02, 24 October 2025

2025-10-24T08:02:41Z

← Older revision		Revision as of 08:02, 24 October 2025
Line 5:		Line 5:

	----		----
	If {{TAG\|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and '''k''' points depending on the setting of the tags {{TAG\|IBAND}}, {{~~TAGO~~\|KPUSE}}, {{~~TAGO~~\|NBMOD}}, and {{~~TAGO~~\|EINT}}. If {{TAG\|LSEPK}} is set to .TRUE., separate PARCHG.ALLB.nk or PARCHG.nb.nk files are created, dependent on the {{TAG\|LSEPB}} tag. If {{TAG\|LSEPK}} = .FALSE., the output is written to {{FILE\|PARCHG}} or PARCHG.nb.ALLK, again depending on {{TAG\|LSEPB}}.		If {{TAG\|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and '''k''' points depending on the setting of the tags {{TAG\|IBAND}}, {{TAG\|KPUSE}}, {{TAG\|NBMOD}}, and {{TAG\|EINT}}. If {{TAG\|LSEPK}} is set to .TRUE., separate PARCHG.ALLB.nk or PARCHG.nb.nk files are created, dependent on the {{TAG\|LSEPB}} tag. If {{TAG\|LSEPK}} = .FALSE., the output is written to {{FILE\|PARCHG}} or PARCHG.nb.ALLK, again depending on {{TAG\|LSEPB}}.

	Here are four examples to illustrate the interplay of {{TAG\|LSEPB}} and {{TAG\|LSEPK}}. in all cases, the following settings apply, selecting three specific bands and two '''k''' points {{~~TAGO~~\|IBAND\| 9 10 11}}, {{~~TAGO~~\|NBMOD\|3}}, and {{~~TAGO~~\|KPUSE\| 1 34}}:		Here are four examples to illustrate the interplay of {{TAG\|LSEPB}} and {{TAG\|LSEPK}}. in all cases, the following settings apply, selecting three specific bands and two '''k''' points {{TAG\|IBAND\| 9 10 11}}, {{TAG\|NBMOD\|3}}, and {{TAG\|KPUSE\| 1 34}}:

	*{{~~TAGO~~\|LSEPB\|.FALSE.}}, {{~~TAGO~~\|LSEPK\|.FALSE.}}		*{{TAG\|LSEPB\|.FALSE.}}, {{TAG\|LSEPK\|.FALSE.}}
	{{NB\|deprecated\|PARCHG\|:\|output files:}}		{{NB\|deprecated\|PARCHG\|:\|output files:}}
	*{{~~TAGO~~\|LSEPB\|.TRUE.}}, {{~~TAGO~~\|LSEPK\|.FALSE.}}		*{{TAG\|LSEPB\|.TRUE.}}, {{TAG\|LSEPK\|.FALSE.}}
	{{NB\|deprecated\|PARCHG.0009.ALLK, PARCHG.0010.ALLK, PARCHG.0011.ALLK\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.ALLK, PARCHG.0010.ALLK, PARCHG.0011.ALLK\|:\|output files:}}
	*{{~~TAGO~~\|LSEPB\|.FALSE.}}, {{~~TAGO~~\|LSEPK\|.TRUE.}}		*{{TAG\|LSEPB\|.FALSE.}}, {{TAG\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.ALLB.0001, PARCHG.ALLB.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.ALLB.0001, PARCHG.ALLB.0034\|:\|output files:}}
	*{{~~TAGO~~\|LSEPB\|.TRUE.}}, {{~~TAGO~~\|LSEPK\|.TRUE.}}		*{{TAG\|LSEPB\|.TRUE.}}, {{TAG\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}
	{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}		{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}

Wolloch at 13:51, 18 December 2024

2024-12-18T13:51:07Z

← Older revision		Revision as of 13:51, 18 December 2024
Line 17:		Line 17:
	*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}		*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}
	~~<!--~~{{NB\|mind\|If the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]] and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}~~-->~~		{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LPARD}},		{{TAG\|LPARD}},
Line 25:		Line 25:
	{{TAG\|KPUSE}},		{{TAG\|KPUSE}},
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	~~<!--~~{{TAG\|LPARDH5}},~~-->~~		{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

Wolloch at 11:53, 14 June 2024

2024-06-14T11:53:39Z

← Older revision		Revision as of 11:53, 14 June 2024
Line 17:		Line 17:
	*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}		*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}
	{{NB\|mind\|If the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]] and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}		<!--{{NB\|mind\|If the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]] and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}-->
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LPARD}},		{{TAG\|LPARD}},
Line 25:		Line 25:
	{{TAG\|KPUSE}},		{{TAG\|KPUSE}},
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LPARDH5}},		<!--{{TAG\|LPARDH5}},-->
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

Wolloch at 10:02, 13 June 2024

2024-06-13T10:02:36Z

← Older revision		Revision as of 10:02, 13 June 2024
Line 17:		Line 17:
	*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}		*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}
			{{NB\|mind\|If the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]] and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LPARD}},		{{TAG\|LPARD}},
Line 25:		Line 25:
	{{TAG\|KPUSE}},		{{TAG\|KPUSE}},
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
			{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
			{{FILE\|vaspout.h5}},
	[[Band-decomposed charge densities]]		[[Band-decomposed charge densities]]

Wolloch at 14:55, 22 February 2024

2024-02-22T14:55:19Z

← Older revision		Revision as of 14:55, 22 February 2024
Line 1:		Line 1:
	{{TAGDEF\|LSEPK\|[logical]\|.FALSE.}}		{{TAGDEF\|LSEPK\|[logical]\|.FALSE.}}

	Description: Specifies whether the partial charge density is summed up for all selected '''k''' points or separated and printed out in different files.		Description: Specifies whether the [[Band-decomposed charge densities\|partial charge density]] is summed up for all selected '''k''' points or separated and printed out in different files.
	{{NB\|mind\|If the '''k''' points are separated, each '''k''' point weight is set to 1. To get the correct results in this case it is necessary to turn off symmetry ({{TAG\|ISYM}} {{=}} -1) for the initial ground state calculation and the post-processing partial charge calculation in most cases. However, the correct weight of each '''k''' point is determined from the {{FILE\|KPOINTS}} file if all contributions are summed up.}}		{{NB\|mind\|If the '''k''' points are separated, each '''k''' point weight is set to 1. To get the correct results in this case it is necessary to turn off symmetry ({{TAG\|ISYM}} {{=}} -1) for the initial ground state calculation and the post-processing partial charge calculation in most cases. However, the correct weight of each '''k''' point is determined from the {{FILE\|KPOINTS}} file if all contributions are summed up.}}

Line 26:		Line 26:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	~~{{TAG\|~~Band decomposed charge densities}}		[[Band-decomposed charge densities]]

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

Wolloch at 16:40, 9 February 2024

2024-02-09T16:40:16Z

← Older revision		Revision as of 16:40, 9 February 2024
Line 15:		Line 15:
	*{{TAGO\|LSEPB\|.FALSE.}}, {{TAGO\|LSEPK\|.TRUE.}}		*{{TAGO\|LSEPB\|.FALSE.}}, {{TAGO\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.ALLB.0001, PARCHG.ALLB.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.ALLB.0001, PARCHG.ALLB.0034\|:\|output files:}}
	~~:creates: PARCHG.ALLB.0001, PARCHG.ALLB.0034~~
	*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}		*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}

Wolloch: /* Related tags and articles */

2024-02-09T16:39:38Z

Huebsch at 12:05, 9 February 2024

2024-02-09T12:05:07Z

← Older revision		Revision as of 12:05, 9 February 2024
Line 32:		Line 32:
	----		----

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

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

2024-02-09T12:01:50Z

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

← Older revision	Revision as of 12:01, 9 February 2024
(No difference)

Wolloch at 10:07, 6 February 2024

2024-02-06T10:07:46Z

← Older revision		Revision as of 10:07, 6 February 2024
Line 7:		Line 7:
	If {{TAG\|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and '''k''' points depending on the setting of the tags {{TAG\|IBAND}}, {{TAGO\|KPUSE}}, {{TAGO\|NBMOD}}, and {{TAGO\|EINT}}. If {{TAG\|LSEPK}} is set to .TRUE., separate PARCHG.ALLB.nk or PARCHG.nb.nk files are created, dependent on the {{TAG\|LSEPB}} tag. If {{TAG\|LSEPK}} = .FALSE., the output is written to {{FILE\|PARCHG}} or PARCHG.nb.ALLK, again depending on {{TAG\|LSEPB}}.		If {{TAG\|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and '''k''' points depending on the setting of the tags {{TAG\|IBAND}}, {{TAGO\|KPUSE}}, {{TAGO\|NBMOD}}, and {{TAGO\|EINT}}. If {{TAG\|LSEPK}} is set to .TRUE., separate PARCHG.ALLB.nk or PARCHG.nb.nk files are created, dependent on the {{TAG\|LSEPB}} tag. If {{TAG\|LSEPK}} = .FALSE., the output is written to {{FILE\|PARCHG}} or PARCHG.nb.ALLK, again depending on {{TAG\|LSEPB}}.

	Here are four examples to illustrate the interplay of {{TAG\|LSEPB}} and {{TAG\|LSEPK}}. in all cases, the following settings apply, selecting three specific bands and two '''k''' points:		Here are four examples to illustrate the interplay of {{TAG\|LSEPB}} and {{TAG\|LSEPK}}. in all cases, the following settings apply, selecting three specific bands and two '''k''' points {{TAGO\|IBAND\| 9 10 11}}, {{TAGO\|NBMOD\|3}}, and {{TAGO\|KPUSE\| 1 34}}:

	~~{{TAGO\|IBAND\| 9 10 11}}, {{TAGO\|NBMOD\|3}}, and {{TAGO\|KPUSE\| 1 34}}:~~ {{TAGO\|IBAND\| 9 10 11}}, {{TAGO\|NBMOD\|3}}, and {{TAGO\|KPUSE\| 1 34}}:

	*{{TAGO\|LSEPB\|.FALSE.}}, {{TAGO\|LSEPK\|.FALSE.}}		*{{TAGO\|LSEPB\|.FALSE.}}, {{TAGO\|LSEPK\|.FALSE.}}

← Older revision		Revision as of 08:02, 24 October 2025
Line 5:		Line 5:

	----		----
	If {{TAG\|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and '''k''' points depending on the setting of the tags {{TAG\|IBAND}}, {{~~TAGO~~\|KPUSE}}, {{~~TAGO~~\|NBMOD}}, and {{~~TAGO~~\|EINT}}. If {{TAG\|LSEPK}} is set to .TRUE., separate PARCHG.ALLB.nk or PARCHG.nb.nk files are created, dependent on the {{TAG\|LSEPB}} tag. If {{TAG\|LSEPK}} = .FALSE., the output is written to {{FILE\|PARCHG}} or PARCHG.nb.ALLK, again depending on {{TAG\|LSEPB}}.		If {{TAG\|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and '''k''' points depending on the setting of the tags {{TAG\|IBAND}}, {{TAG\|KPUSE}}, {{TAG\|NBMOD}}, and {{TAG\|EINT}}. If {{TAG\|LSEPK}} is set to .TRUE., separate PARCHG.ALLB.nk or PARCHG.nb.nk files are created, dependent on the {{TAG\|LSEPB}} tag. If {{TAG\|LSEPK}} = .FALSE., the output is written to {{FILE\|PARCHG}} or PARCHG.nb.ALLK, again depending on {{TAG\|LSEPB}}.

	Here are four examples to illustrate the interplay of {{TAG\|LSEPB}} and {{TAG\|LSEPK}}. in all cases, the following settings apply, selecting three specific bands and two '''k''' points {{~~TAGO~~\|IBAND\| 9 10 11}}, {{~~TAGO~~\|NBMOD\|3}}, and {{~~TAGO~~\|KPUSE\| 1 34}}:		Here are four examples to illustrate the interplay of {{TAG\|LSEPB}} and {{TAG\|LSEPK}}. in all cases, the following settings apply, selecting three specific bands and two '''k''' points {{TAG\|IBAND\| 9 10 11}}, {{TAG\|NBMOD\|3}}, and {{TAG\|KPUSE\| 1 34}}:

	*{{~~TAGO~~\|LSEPB\|.FALSE.}}, {{~~TAGO~~\|LSEPK\|.FALSE.}}		*{{TAG\|LSEPB\|.FALSE.}}, {{TAG\|LSEPK\|.FALSE.}}
	{{NB\|deprecated\|PARCHG\|:\|output files:}}		{{NB\|deprecated\|PARCHG\|:\|output files:}}
	*{{~~TAGO~~\|LSEPB\|.TRUE.}}, {{~~TAGO~~\|LSEPK\|.FALSE.}}		*{{TAG\|LSEPB\|.TRUE.}}, {{TAG\|LSEPK\|.FALSE.}}
	{{NB\|deprecated\|PARCHG.0009.ALLK, PARCHG.0010.ALLK, PARCHG.0011.ALLK\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.ALLK, PARCHG.0010.ALLK, PARCHG.0011.ALLK\|:\|output files:}}
	*{{~~TAGO~~\|LSEPB\|.FALSE.}}, {{~~TAGO~~\|LSEPK\|.TRUE.}}		*{{TAG\|LSEPB\|.FALSE.}}, {{TAG\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.ALLB.0001, PARCHG.ALLB.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.ALLB.0001, PARCHG.ALLB.0034\|:\|output files:}}
	*{{~~TAGO~~\|LSEPB\|.TRUE.}}, {{~~TAGO~~\|LSEPK\|.TRUE.}}		*{{TAG\|LSEPB\|.TRUE.}}, {{TAG\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}
	{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}		{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}

← Older revision		Revision as of 13:51, 18 December 2024
Line 17:		Line 17:
	*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}		*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}
	~~<!--~~{{NB\|mind\|If the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]] and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}~~-->~~		{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LPARD}},		{{TAG\|LPARD}},
Line 25:		Line 25:
	{{TAG\|KPUSE}},		{{TAG\|KPUSE}},
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	~~<!--~~{{TAG\|LPARDH5}},~~-->~~		{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

← Older revision		Revision as of 11:53, 14 June 2024
Line 17:		Line 17:
	*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}		*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}
	{{NB\|mind\|If the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]] and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}		<!--{{NB\|mind\|If the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]] and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}-->
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LPARD}},		{{TAG\|LPARD}},
Line 25:		Line 25:
	{{TAG\|KPUSE}},		{{TAG\|KPUSE}},
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LPARDH5}},		<!--{{TAG\|LPARDH5}},-->
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

← Older revision		Revision as of 10:02, 13 June 2024
Line 17:		Line 17:
	*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}		*{{TAGO\|LSEPB\|.TRUE.}}, {{TAGO\|LSEPK\|.TRUE.}}
	{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}		{{NB\|deprecated\|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034\|:\|output files:}}
			{{NB\|mind\|If the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]] and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LPARD}},		{{TAG\|LPARD}},
Line 25:		Line 25:
	{{TAG\|KPUSE}},		{{TAG\|KPUSE}},
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
			{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
			{{FILE\|vaspout.h5}},
	[[Band-decomposed charge densities]]		[[Band-decomposed charge densities]]

← Older revision		Revision as of 14:55, 22 February 2024
Line 1:		Line 1:
	{{TAGDEF\|LSEPK\|[logical]\|.FALSE.}}		{{TAGDEF\|LSEPK\|[logical]\|.FALSE.}}

	Description: Specifies whether the partial charge density is summed up for all selected '''k''' points or separated and printed out in different files.		Description: Specifies whether the [[Band-decomposed charge densities\|partial charge density]] is summed up for all selected '''k''' points or separated and printed out in different files.
	{{NB\|mind\|If the '''k''' points are separated, each '''k''' point weight is set to 1. To get the correct results in this case it is necessary to turn off symmetry ({{TAG\|ISYM}} {{=}} -1) for the initial ground state calculation and the post-processing partial charge calculation in most cases. However, the correct weight of each '''k''' point is determined from the {{FILE\|KPOINTS}} file if all contributions are summed up.}}		{{NB\|mind\|If the '''k''' points are separated, each '''k''' point weight is set to 1. To get the correct results in this case it is necessary to turn off symmetry ({{TAG\|ISYM}} {{=}} -1) for the initial ground state calculation and the post-processing partial charge calculation in most cases. However, the correct weight of each '''k''' point is determined from the {{FILE\|KPOINTS}} file if all contributions are summed up.}}

Line 26:		Line 26:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	~~{{TAG\|~~Band decomposed charge densities}}		[[Band-decomposed charge densities]]

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

← Older revision		Revision as of 16:39, 9 February 2024
Line 32:		Line 32:
	----		----

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