LORBIT - Revision history

Csheldon: /* Partial density of states (pDOS) */

2026-06-17T09:13:06Z

Partial density of states (pDOS)

← Older revision		Revision as of 09:13, 17 June 2026
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	== Partial density of states (pDOS) ==		== Partial density of states (pDOS) ==
	The partial density of states (pDOS) is the DOS projected onto specific ions or atomic orbitals~~. You can learn more about plotting and calculating it in our tutorials for {{Tutorial\|surface:e02\|Ni(100)}}, {{Tutorial\|strong_corr:e02\|NiO}}, and {{Tutorial\|surface:part3\|STM simulations}}~~. The output for it can be found in the following output files:		The partial density of states (pDOS) is the DOS projected onto specific ions or atomic orbitals. The output for it can be found in the following output files:

	*{{FILE\|PROCAR}}: the primary output for pDOS data. Each block lists the projection weight onto each atomic site and angular-momentum channel (<math>s</math>, <math>p</math>, <math>d</math>, ...) for every band and k-point.		*{{FILE\|PROCAR}}: the primary output for pDOS data. Each block lists the projection weight onto each atomic site and angular-momentum channel (<math>s</math>, <math>p</math>, <math>d</math>, ...) for every band and k-point.
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	calc.dos.plot(selection="Fe(d)")		calc.dos.plot(selection="Fe(d)")
	</syntaxhighlight>		</syntaxhighlight>

			You can learn more about plotting and calculating it in our tutorials:
			*{{Tutorial\|surface:e02\|Ni(100) surface}}
			*{{Tutorial\|strong_corr:e02\|NiO bulk}}
			*{{Tutorial\|atoms:molecules:e07\|CO molecule}}
			*{{Tutorial\|surface:part3\|STM simulations}}

	== References ==		== References ==

Csheldon: /* Partial density of states (pDOS) */

2026-06-17T09:10:43Z

Partial density of states (pDOS)

← Older revision		Revision as of 09:10, 17 June 2026
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	== Partial density of states (pDOS) ==		== Partial density of states (pDOS) ==
	The partial density of states (pDOS) is the DOS projected onto specific ions or atomic orbitals. You can learn more about plotting and calculating it in our tutorials for {{Tutorial\|surface:e02\|Ni(100)}} ~~and~~ {{Tutorial\|strong_corr:e02\|NiO}}. The output for it can be found in the following output files:		The partial density of states (pDOS) is the DOS projected onto specific ions or atomic orbitals. You can learn more about plotting and calculating it in our tutorials for {{Tutorial\|surface:e02\|Ni(100)}}, {{Tutorial\|strong_corr:e02\|NiO}}, and {{Tutorial\|surface:part3\|STM simulations}}. The output for it can be found in the following output files:

	*{{FILE\|PROCAR}}: the primary output for pDOS data. Each block lists the projection weight onto each atomic site and angular-momentum channel (<math>s</math>, <math>p</math>, <math>d</math>, ...) for every band and k-point.		*{{FILE\|PROCAR}}: the primary output for pDOS data. Each block lists the projection weight onto each atomic site and angular-momentum channel (<math>s</math>, <math>p</math>, <math>d</math>, ...) for every band and k-point.

Csheldon: /* Partial density of states (pDOS) */

2026-06-17T08:53:13Z

Partial density of states (pDOS)

← Older revision		Revision as of 08:53, 17 June 2026
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	projected onto Pauli matrices <math>\{\sigma_1</math>, <math>\sigma_2</math>, <math>\mathbf{\sigma}_3\}</math>. By default, this corresponds to Cartesian directions <math>\sigma_1=\hat x</math>, <math>\sigma_2 =\hat y</math>, <math>\sigma_3 = \hat z</math>, but the orientation can be changed using {{TAG\|SAXIS}}.		projected onto Pauli matrices <math>\{\sigma_1</math>, <math>\sigma_2</math>, <math>\mathbf{\sigma}_3\}</math>. By default, this corresponds to Cartesian directions <math>\sigma_1=\hat x</math>, <math>\sigma_2 =\hat y</math>, <math>\sigma_3 = \hat z</math>, but the orientation can be changed using {{TAG\|SAXIS}}.

	=== Partial density of states (pDOS) ===		== Partial density of states (pDOS) ==
	The partial density of states can be found in the following output files:		The partial density of states (pDOS) is the DOS projected onto specific ions or atomic orbitals. You can learn more about plotting and calculating it in our tutorials for {{Tutorial\|surface:e02\|Ni(100)}} and {{Tutorial\|strong_corr:e02\|NiO}}. The output for it can be found in the following output files:

	*{{FILE\|PROCAR}}: the primary output for pDOS data. Each block lists the projection weight onto each atomic site and angular-momentum channel (<math>s</math>, <math>p</math>, <math>d</math>, ...) for every band and k-point.		*{{FILE\|PROCAR}}: the primary output for pDOS data. Each block lists the projection weight onto each atomic site and angular-momentum channel (<math>s</math>, <math>p</math>, <math>d</math>, ...) for every band and k-point.

Csheldon: Add pDOS section with PROCAR, vasprun.xml and py4vasp examples

2026-06-17T08:48:45Z

Add pDOS section with PROCAR, vasprun.xml and py4vasp examples

@@ Line 108: / Line 108: @@
 === Partial density of states (pDOS) ===
-The partial density of states can be found in the
+The partial density of states can be found in the following output files:
 == References ==

Csheldon: /* On-site partial charge densities and magnetization */

2026-06-17T08:37:56Z

On-site partial charge densities and magnetization

← Older revision		Revision as of 08:37, 17 June 2026
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	projected onto Pauli matrices <math>\{\sigma_1</math>, <math>\sigma_2</math>, <math>\mathbf{\sigma}_3\}</math>. By default, this corresponds to Cartesian directions <math>\sigma_1=\hat x</math>, <math>\sigma_2 =\hat y</math>, <math>\sigma_3 = \hat z</math>, but the orientation can be changed using {{TAG\|SAXIS}}.		projected onto Pauli matrices <math>\{\sigma_1</math>, <math>\sigma_2</math>, <math>\mathbf{\sigma}_3\}</math>. By default, this corresponds to Cartesian directions <math>\sigma_1=\hat x</math>, <math>\sigma_2 =\hat y</math>, <math>\sigma_3 = \hat z</math>, but the orientation can be changed using {{TAG\|SAXIS}}.

			=== Partial density of states (pDOS) ===
			The partial density of states can be found in the

	== References ==		== References ==

Schlipf at 08:11, 11 June 2026

2026-06-11T08:11:07Z

← Older revision		Revision as of 08:11, 11 June 2026
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	{{sc\|LORBIT\|Examples\|Examples that use this tag}}		{{sc\|LORBIT\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Electronic ground-state properties]][[Category:Density of states]][[Category:Band structure]]		[[Category:INCAR tag]][[Category:Electronic ground-state properties]][[Category:Density of states]][[Category:Band structure]][[Category:Spin-orbit coupling]]

Karsai at 10:58, 3 March 2025

2025-03-03T10:58:15Z

← Older revision		Revision as of 10:58, 3 March 2025
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	{{TAGDEF\|LORBIT\|0 {{!}} 1 {{!}} 2 {{!}} 5 {{!}} 10 {{!}} 11 {{!}} 12 \| ~~None~~ }}		{{TAGDEF\|LORBIT\|0 {{!}} 1 {{!}} 2 {{!}} 5 {{!}} 10 {{!}} 11 {{!}} 12 \| 0 }}

	Description: Selects a projection method onto local quantum numbers (<math>lm</math>) and writes {{FILE\|PROCAR}}/{{FILE\|PROOUT}} file.		Description: Selects a projection method onto local quantum numbers (<math>lm</math>) and writes {{FILE\|PROCAR}}/{{FILE\|PROOUT}} file.

Huebsch: /* Related tags and articles */

2024-10-17T11:53:24Z

Schlipf: /* Related tags and articles */

2024-06-10T15:35:21Z

Vaspmaster at 11:48, 7 February 2024

2024-02-07T11:48:25Z

← Older revision		Revision as of 11:48, 7 February 2024
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	----		----

	When {{TAG\|LORBIT}} is set, VASP performs a post-processing step of the Kohn-Sham (KS) orbitals to decompose the KS orbitals into local quantum numbers (<math>lm </math>) and obtain local properties, e.g., the on-site charge density or on-site magnetic moments due to the spin degrees of freedom. The decomposition is achieved by means of one of several projection methods selected by {{TAG\|LORBIT}}. All these projections rely on the fact that most of the charge density is close to the ion center, and interstitial regions separate them well. This is merely a qualitative approach in contrast to performing a [[Wannier functions\|wannierization]] in order to obtain a localized basis, but often it serves as a good estimate.		When {{TAG\|LORBIT}} is set, VASP performs a post-processing step of the Kohn-Sham (KS) orbitals to decompose the KS orbitals into local quantum numbers (<math>lm</math>) and obtain local properties, e.g., the on-site charge density or on-site magnetic moments due to the spin degrees of freedom. The decomposition is achieved by means of one of several projection methods selected by {{TAG\|LORBIT}}. All these projections rely on the fact that most of the charge density is close to the ion center, and interstitial regions separate them well. This is merely a qualitative approach in contrast to performing a [[Wannier functions\|wannierization]] in order to obtain a localized basis, but often it serves as a good estimate.
	{{NB\|tip\| As this is a post-processing step, {{TAG\|LORBIT}} can be added/changed when restarting a converged calculation. To this end, set {{TAG\|ALGO}}{{=}}None and the desired {{TAG\|LORBIT}}, and restart from {{FILE\|WAVECAR}}.}}		{{NB\|tip\| As this is a post-processing step, {{TAG\|LORBIT}} can be added/changed when restarting a converged calculation. To this end, set {{TAG\|ALGO}}{{=}}None and the desired {{TAG\|LORBIT}}, and restart from {{FILE\|WAVECAR}}.}}
	For VASP version < 6 with {{TAG\|LORBIT}} >= 11 and {{TAG\|ISYM}} = 2, see [[Known issues\|known issues]].		For VASP version < 6 with {{TAG\|LORBIT}} >= 11 and {{TAG\|ISYM}} = 2, see [[Known issues\|known issues]].

← Older revision		Revision as of 11:53, 17 October 2024
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	{{sc\|LORBIT\|Examples\|Examples that use this tag}}		{{sc\|LORBIT\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:INCAR tag~~]][[Category:Electronic minimization~~]][[Category:Electronic ground-state properties]][[Category:Density of states]][[Category:Band structure]]		[[Category:INCAR tag]][[Category:Electronic ground-state properties]][[Category:Density of states]][[Category:Band structure]]

← Older revision		Revision as of 15:35, 10 June 2024
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	----		----

	[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density of states]][[Category:Band structure]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Electronic ground-state properties]][[Category:Density of states]][[Category:Band structure]]