NBMOD - Revision history

Wolloch: /* Related tags and articles */

2024-12-18T11:29:00Z

Wolloch at 11:41, 14 June 2024

2024-06-14T11:41:43Z

← Older revision		Revision as of 11:41, 14 June 2024
Line 30:		Line 30:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	{{TAG\|LPARDH5}},		<!--{{TAG\|LPARDH5}},-->
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

Wolloch: /* Related tags and articles */

2024-06-13T09:44:51Z

Wolloch at 09:44, 13 June 2024

2024-06-13T09:44:31Z

← Older revision		Revision as of 09:44, 13 June 2024
Line 6:		Line 6:
	----		----

	{{TAG\|NBMOD}} is used with other tags to define mode of band selection for partial charge densities in {{FILE\|PARCHG}} or {{FILE\|CHGCAR}} files. There are several ways to set this tag.		{{TAG\|NBMOD}} is used with other tags to define the mode of band selection for partial charge densities in {{FILE\|PARCHG}}, {{FILE\|vaspout.h5}}, or {{FILE\|CHGCAR}} files. There are several ways to set this tag.
	* {{TAG\|NBMOD}} = n: Use n bands		* {{TAG\|NBMOD}} = n: Use n bands
	:If a positive integer is passed, {{TAG\|NBMOD}} represents the number of values in the array {{TAG\|IBAND}}. If {{TAG\|IBAND}} is specified, {{TAG\|NBMOD}} is set automatically to the number of values passed in {{TAG\|IBAND}}.		:If a positive integer is passed, {{TAG\|NBMOD}} represents the number of values in the array {{TAG\|IBAND}}. If {{TAG\|IBAND}} is specified, {{TAG\|NBMOD}} is set automatically to the number of values passed in {{TAG\|IBAND}}.

Wolloch at 07:49, 13 June 2024

2024-06-13T07:49:47Z

← Older revision		Revision as of 07:49, 13 June 2024
Line 15:		Line 15:

	* {{TAG\|NBMOD}} = -1: Use all occupied bands		* {{TAG\|NBMOD}} = -1: Use all occupied bands
	: This mode writes the charge density of all occupied states to the {{FILE\|CHGCAR}} file, and no {{FILE\|PARCHG}} file is produced. In contrast to producing a {{FILE\|CHGCAR}} file from the {{FILE\|WAVECAR}} input without the partial charges methodology (e.g. by setting {{TAG\|LPARD}} = .FALSE., {{TAG\|ALGO}} = None, and {{TAG\|NELM}} = 1), the [[Projector-augmented-wave_formalism#The_compensation_or_augmentation_density\|augmentation occupancies]] is not included in the produced {{FILE\|CHGCAR}} file for {{TAG\|NBMOD}} = -1. ~~THowever~~, the fine FFT grid's valence charge density is equivalent.		: This mode writes the charge density of all occupied states to the {{FILE\|CHGCAR}} file, and no {{FILE\|PARCHG}} file is produced. In contrast to producing a {{FILE\|CHGCAR}} file from the {{FILE\|WAVECAR}} input without the partial charges methodology (e.g. by setting {{TAG\|LPARD}} = .FALSE., {{TAG\|ALGO}} = None, and {{TAG\|NELM}} = 1), the [[Projector-augmented-wave_formalism#The_compensation_or_augmentation_density\|augmentation occupancies]] is not included in the produced {{FILE\|CHGCAR}} file for {{TAG\|NBMOD}} = -1. However, the fine FFT grid's valence charge density is equivalent.

	* {{TAG\|NBMOD}} = -2: Use an absolute energy interval to select contributing bands		* {{TAG\|NBMOD}} = -2: Use an absolute energy interval to select contributing bands
Line 30:		Line 30:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
			{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	[[Band-decomposed charge densities]]		[[Band-decomposed charge densities]]

Wolloch at 14:50, 22 February 2024

2024-02-22T14:50:22Z

← Older revision		Revision as of 14:50, 22 February 2024
Line 2:		Line 2:
	{{DEF\|NBMOD\|n\| if {{TAG\|IBAND}} is set and contains n values \|-2\| if {{TAG\|EINT}} is set and {{TAG\|IBAND}} is not set \|-1\| if neither {{TAG\|EINT}} nor {{TAG\|IBAND}} are set}}		{{DEF\|NBMOD\|n\| if {{TAG\|IBAND}} is set and contains n values \|-2\| if {{TAG\|EINT}} is set and {{TAG\|IBAND}} is not set \|-1\| if neither {{TAG\|EINT}} nor {{TAG\|IBAND}} are set}}

	Description: {{TAG\|NBMOD}} controls how bands are selected when computing partial charge densities.		Description: {{TAG\|NBMOD}} controls how bands are selected when computing [[Band-decomposed charge densities\|partial charge densities]].

	----		----
Line 31:		Line 31:
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	~~{{TAG\|~~Band decomposed charge densities}}		[[Band-decomposed charge densities]]

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

Huebsch at 12:04, 9 February 2024

2024-02-09T12:04:40Z

← Older revision		Revision as of 12:04, 9 February 2024
Line 36:		Line 36:
	----		----

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

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

2024-02-09T11:57:59Z

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

← Older revision	Revision as of 11:57, 9 February 2024
(No difference)

Wolloch at 09:24, 6 February 2024

2024-02-06T09:24:28Z

← Older revision		Revision as of 09:24, 6 February 2024
Line 20:		Line 20:
	: The partial charge density is calculated for electrons in the energy interval specified by {{TAG\|EINT}}.		: The partial charge density is calculated for electrons in the energy interval specified by {{TAG\|EINT}}.

	* {{TAG\|NBMOD}} = -3: Use an energy interval ~~with respect~~ to the Fermi energy to ~~select contributing bands~~		* {{TAG\|NBMOD}} = -3: Use an energy interval to select contributing bands and add the Fermi energy <math>\epsilon_f</math> to the passed values
	: The partial charge density is calculated for electrons in the energy interval specified by {{TAG\|EINT}}. In this mode, the values in {{TAG\|EINT}} are interpreted as relative to the Fermi energy <math>\epsilon_f</math>. E.g. if {{TAG\|EINT}} = -0.1 0.5 and <math>\epsilon_f</math> = 2.43, the chosen energy interval will range from 2.33 to 2.93 eV.		: The partial charge density is calculated for electrons in the energy interval specified by {{TAG\|EINT}}. In this mode, the values in {{TAG\|EINT}} are interpreted as relative to the Fermi energy <math>\epsilon_f</math>. E.g. if {{TAG\|EINT}} = -0.1 0.5 and <math>\epsilon_f</math> = 2.43, the chosen energy interval will range from 2.33 to 2.93 eV.

Line 36:		Line 36:
	----		----

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

Wolloch at 09:21, 6 February 2024

2024-02-06T09:21:10Z

← Older revision		Revision as of 09:21, 6 February 2024
Line 6:		Line 6:
	----		----

	{{TAG\|NBMOD}} is used ~~in conjunction~~ with other tags to define ~~the~~ mode of band selection for partial charge densities ~~saved to~~ {{FILE\|PARCHG}} or {{FILE\|CHGCAR}} files. There are several ~~possibilities for how~~ this tag ~~can be set, but the use of a positive value for {{TAG\|NBMOD}} in the {{FILE\|INCAR}} is discouraged~~.		{{TAG\|NBMOD}} is used with other tags to define mode of band selection for partial charge densities in {{FILE\|PARCHG}} or {{FILE\|CHGCAR}} files. There are several ways to set this tag.

	* {{TAG\|NBMOD}} = n: Use n bands		* {{TAG\|NBMOD}} = n: Use n bands
	:If a positive integer is passed, {{TAG\|NBMOD}} represents the number of values in the array {{TAG\|IBAND}}. If {{TAG\|IBAND}} is specified, {{TAG\|NBMOD}} is set automatically to the number of values passed in {{TAG\|IBAND}}.		:If a positive integer is passed, {{TAG\|NBMOD}} represents the number of values in the array {{TAG\|IBAND}}. If {{TAG\|IBAND}} is specified, {{TAG\|NBMOD}} is set automatically to the number of values passed in {{TAG\|IBAND}}.
Line 16:		Line 15:

	* {{TAG\|NBMOD}} = -1: Use all occupied bands		* {{TAG\|NBMOD}} = -1: Use all occupied bands
	: This mode writes the charge density of all occupied states to the {{FILE\|CHGCAR}} file, and no {{FILE\|PARCHG}} file is produced. In contrast to producing a {{FILE\|CHGCAR}} file from the {{FILE\|WAVECAR}} input without the partial charges methodology (e.g. by setting {{TAG\|LPARD}} = .FALSE., {{TAG\|ALGO}} = None, and {{TAG\|NELM}} = 1), the [[Projector-augmented-wave_formalism#The_compensation_or_augmentation_density\|augmentation ~~density~~]] is not included in the produced {{FILE\|CHGCAR}} file for {{TAG\|NBMOD}} = -1.		: This mode writes the charge density of all occupied states to the {{FILE\|CHGCAR}} file, and no {{FILE\|PARCHG}} file is produced. In contrast to producing a {{FILE\|CHGCAR}} file from the {{FILE\|WAVECAR}} input without the partial charges methodology (e.g. by setting {{TAG\|LPARD}} = .FALSE., {{TAG\|ALGO}} = None, and {{TAG\|NELM}} = 1), the [[Projector-augmented-wave_formalism#The_compensation_or_augmentation_density\|augmentation occupancies]] is not included in the produced {{FILE\|CHGCAR}} file for {{TAG\|NBMOD}} = -1. THowever, the fine FFT grid's valence charge density is equivalent.

	* {{TAG\|NBMOD}} = -2: Use an absolute energy interval to select contributing bands		* {{TAG\|NBMOD}} = -2: Use an absolute energy interval to select contributing bands

← Older revision		Revision as of 11:29, 18 December 2024
Line 30:		Line 30:
	{{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 11:41, 14 June 2024
Line 30:		Line 30:
	{{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 09:44, 13 June 2024
Line 32:		Line 32:
	{{TAG\|LPARDH5}},		{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
			{{FILE\|vaspout.h5}},
	[[Band-decomposed charge densities]]		[[Band-decomposed charge densities]]

← Older revision		Revision as of 07:49, 13 June 2024
Line 15:		Line 15:

	* {{TAG\|NBMOD}} = -1: Use all occupied bands		* {{TAG\|NBMOD}} = -1: Use all occupied bands
	: This mode writes the charge density of all occupied states to the {{FILE\|CHGCAR}} file, and no {{FILE\|PARCHG}} file is produced. In contrast to producing a {{FILE\|CHGCAR}} file from the {{FILE\|WAVECAR}} input without the partial charges methodology (e.g. by setting {{TAG\|LPARD}} = .FALSE., {{TAG\|ALGO}} = None, and {{TAG\|NELM}} = 1), the [[Projector-augmented-wave_formalism#The_compensation_or_augmentation_density\|augmentation occupancies]] is not included in the produced {{FILE\|CHGCAR}} file for {{TAG\|NBMOD}} = -1. ~~THowever~~, the fine FFT grid's valence charge density is equivalent.		: This mode writes the charge density of all occupied states to the {{FILE\|CHGCAR}} file, and no {{FILE\|PARCHG}} file is produced. In contrast to producing a {{FILE\|CHGCAR}} file from the {{FILE\|WAVECAR}} input without the partial charges methodology (e.g. by setting {{TAG\|LPARD}} = .FALSE., {{TAG\|ALGO}} = None, and {{TAG\|NELM}} = 1), the [[Projector-augmented-wave_formalism#The_compensation_or_augmentation_density\|augmentation occupancies]] is not included in the produced {{FILE\|CHGCAR}} file for {{TAG\|NBMOD}} = -1. However, the fine FFT grid's valence charge density is equivalent.

	* {{TAG\|NBMOD}} = -2: Use an absolute energy interval to select contributing bands		* {{TAG\|NBMOD}} = -2: Use an absolute energy interval to select contributing bands
Line 30:		Line 30:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
			{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	[[Band-decomposed charge densities]]		[[Band-decomposed charge densities]]

← Older revision		Revision as of 14:50, 22 February 2024
Line 2:		Line 2:
	{{DEF\|NBMOD\|n\| if {{TAG\|IBAND}} is set and contains n values \|-2\| if {{TAG\|EINT}} is set and {{TAG\|IBAND}} is not set \|-1\| if neither {{TAG\|EINT}} nor {{TAG\|IBAND}} are set}}		{{DEF\|NBMOD\|n\| if {{TAG\|IBAND}} is set and contains n values \|-2\| if {{TAG\|EINT}} is set and {{TAG\|IBAND}} is not set \|-1\| if neither {{TAG\|EINT}} nor {{TAG\|IBAND}} are set}}

	Description: {{TAG\|NBMOD}} controls how bands are selected when computing partial charge densities.		Description: {{TAG\|NBMOD}} controls how bands are selected when computing [[Band-decomposed charge densities\|partial charge densities]].

	----		----
Line 31:		Line 31:
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	~~{{TAG\|~~Band decomposed charge densities}}		[[Band-decomposed charge densities]]

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