PROCAR - Revision history

Huebsch: FILE|PROCAR instead of TAG|PROCAR; file-page opening style; TAG|ISPIN|2; TAG|LNONCOLLINEAR|.TRUE.; TAG|LORBIT|11; remove duplicate "of the spinor"

2026-03-20T15:48:13Z

← Older revision		Revision as of 15:48, 20 March 2026
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	~~For static calculations, the file~~ {{~~TAG~~\|PROCAR}} contains the spd- and site projected wave function character of each orbital. Various schemes for determining the projected wave function character are implemented in VASP. They are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{~~TAG~~\|INCAR}} file whenever {{TAG\|LORBIT}}<10 and in this case the orbitals are projected onto spherical harmonics that are non-zero within the region determined by {{TAG\|RWIGS}}.		The {{FILE\|PROCAR}} file contains the spd- and site-projected wave function character of each orbital for static calculations. Various schemes for determining the projected wave function character are implemented in VASP. They are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{FILE\|INCAR}} file whenever {{TAG\|LORBIT}}<10 and in this case the orbitals are projected onto spherical harmonics that are non-zero within the region determined by {{TAG\|RWIGS}}.
	For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed and the projection is done onto the projector functions.		For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed and the projection is done onto the projector functions.

	* Format for {{TAG\|LORBIT}}~~=11~~		* Format for {{TAG\|LORBIT\|11}}

	# of k-points: 5 # of bands: 26 # of ions: 3		# of k-points: 5 # of bands: 26 # of ions: 3
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	where <math>Y^\alpha_{lm}</math> is the spherical harmonic centered at ion index <math>\alpha</math>, <math>l,m</math> the angular moment and magnetic quantum and <math>\phi_{n\mathbf{k}}</math> the wavefunction. The line and column with "tot" is the corresponding sum of the line and column, respectively.		where <math>Y^\alpha_{lm}</math> is the spherical harmonic centered at ion index <math>\alpha</math>, <math>l,m</math> the angular moment and magnetic quantum and <math>\phi_{n\mathbf{k}}</math> the wavefunction. The line and column with "tot" is the corresponding sum of the line and column, respectively.

	For {{TAG\|ISPIN}}=2 PROCAR contains a second set of projections for the spin down channel.		For {{TAG\|ISPIN\|2}}, {{FILE\|PROCAR}} contains a second set of projections for the spin down channel.

	For {{TAG\|LNONCOLLINEAR~~}}=~~.TRUE. three additional projections for each ion are printed and the output is similar to		For {{TAG\|LNONCOLLINEAR\|.TRUE.}}, three additional projections for each ion are printed and the output is similar to
	ion s py pz px dxy dyz dz2 dxz x2-y2 tot		ion s py pz px dxy dyz dz2 dxz x2-y2 tot
	1 0.144 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.145		1 0.144 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.145
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	\langle \chi_{n {\bf k}}^\mu \| Y_{lm}^\alpha \rangle		\langle \chi_{n {\bf k}}^\mu \| Y_{lm}^\alpha \rangle
	\langle Y_{lm}^\alpha \| \chi_{n {\bf k}}^\nu \rangle		\langle Y_{lm}^\alpha \| \chi_{n {\bf k}}^\nu \rangle
	</math> and are calculated for ~~the spinor~~		</math> and are calculated for the spinor <math>\|\Psi_{n{k}}\rangle=\left(\begin{matrix}\chi_{n{k}}^\uparrow \\\chi_{n{k}}^\downarrow \end{matrix}\right)</math> and the Pauli matrices:
	of the spinor <math>\|\Psi_{n{k}}\rangle=\left(\begin{matrix}\chi_{n{k}}^\uparrow \\\chi_{n{k}}^\downarrow \end{matrix}\right)</math> and the Pauli matrices:

	<math>		<math>
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	</math>		</math>

	The first set is the total (absolute) magnetization, while the remaining three sets of entries correspond to the three directions <math>j=1,2,3</math>.		The first set is the total (absolute) magnetization, while the remaining three sets of entries correspond to the three directions <math>j=1,2,3</math>.

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

Huebsch: Add Related tags and articles section with LORBIT, RWIGS, ISPIN, LNONCOLLINEAR, and PROCAR_OPT cross-link; remove pre-category ----

2026-03-20T15:43:03Z

Add Related tags and articles section with LORBIT, RWIGS, ISPIN, LNONCOLLINEAR, and PROCAR_OPT cross-link; remove pre-category ----

← Older revision		Revision as of 15:43, 20 March 2026
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	\langle Y_{lm}^\alpha \| \chi_{n {\bf k}}^\nu \rangle		\langle Y_{lm}^\alpha \| \chi_{n {\bf k}}^\nu \rangle
	</math> and are calculated for the spinor		</math> and are calculated for the spinor
	of the spinor <math>\|\Psi_{n{~~\bf~~ k}}\rangle=\left(\begin{matrix}\chi_{n{~~\bf~~ k}}^\uparrow \\\chi_{n{~~\bf~~ k}}^\downarrow \end{matrix}\right)</math> and the Pauli matrices:		of the spinor <math>\|\Psi_{n{k}}\rangle=\left(\begin{matrix}\chi_{n{k}}^\uparrow \\\chi_{n{k}}^\downarrow \end{matrix}\right)</math> and the Pauli matrices:

	<math>		<math>
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	The first set is the total (absolute) magnetization, while the remaining three sets of entries correspond to the three directions <math>j=1,2,3</math>.		The first set is the total (absolute) magnetization, while the remaining three sets of entries correspond to the three directions <math>j=1,2,3</math>.

			== Related tags and articles ==
			Tags: {{TAG\|LORBIT}}, {{TAG\|RWIGS}}, {{TAG\|ISPIN}}, {{TAG\|LNONCOLLINEAR}}

	~~----~~		Files: {{FILE\|PROCAR_OPT}}

	[[Category:Files]][[Category:Output files]]		[[Category:Files]][[Category:Output files]]

Schlipf at 13:33, 7 March 2025

2025-03-07T13:33:54Z

← Older revision		Revision as of 13:33, 7 March 2025
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	----		----

	[[Category:Files]][[Category:Output ~~Files~~]]		[[Category:Files]][[Category:Output files]]

Csheldon at 10:23, 9 January 2025

2025-01-09T10:23:43Z

← Older revision		Revision as of 10:23, 9 January 2025
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	For static calculations, the file {{TAG\|PROCAR}} contains the spd- and site projected wave function character of each orbital. Various schemes for determining the projected wave function character are implemented in VASP. ~~The~~ are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{TAG\|INCAR}} file whenever {{TAG\|LORBIT}}<10 and in this case the orbitals are projected onto spherical harmonics that are non-zero within the region determined by {{TAG\|RWIGS}}.		For static calculations, the file {{TAG\|PROCAR}} contains the spd- and site projected wave function character of each orbital. Various schemes for determining the projected wave function character are implemented in VASP. They are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{TAG\|INCAR}} file whenever {{TAG\|LORBIT}}<10 and in this case the orbitals are projected onto spherical harmonics that are non-zero within the region determined by {{TAG\|RWIGS}}.
	For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed and the projection is done onto the projector functions.		For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed and the projection is done onto the projector functions.

Miranda.henrique at 14:25, 18 November 2021

2021-11-18T14:25:35Z

← Older revision		Revision as of 14:25, 18 November 2021
Line 1:		Line 1:
	For static calculations, the file {{TAG\|PROCAR}} contains the spd- and site projected wave function character of each orbital. Various schemes for determining the projected wave function character are implemented in VASP. The are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{TAG\|INCAR}} file whenever {{TAG\|LORBIT}}<10 and in this case the orbitals are projected onto spherical harmonics that are non-zero within the region determined by {{TAG\|RWIGS}}.		For static calculations, the file {{TAG\|PROCAR}} contains the spd- and site projected wave function character of each orbital. Various schemes for determining the projected wave function character are implemented in VASP. The are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{TAG\|INCAR}} file whenever {{TAG\|LORBIT}}<10 and in this case the orbitals are projected onto spherical harmonics that are non-zero within the region determined by {{TAG\|RWIGS}}.
	For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed and the projection is done onto the projector functions.		For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed and the projection is done onto the projector functions.

	~~Mind: The spd- and site projected character of each band is not evaluated in the parallel version if {{TAG\|NPAR}}<math>\ne</math>1.~~

	* Format for {{TAG\|LORBIT}}=11		* Format for {{TAG\|LORBIT}}=11

Miranda.henrique at 14:37, 6 March 2020

2020-03-06T14:37:32Z

← Older revision		Revision as of 14:37, 6 March 2020
Line 1:		Line 1:
	For static calculations, the file {{TAG\|PROCAR}} contains the spd- and site projected wave function character of each orbital. Various schemes for determining the projected wave function character are implemented in VASP. The are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{TAG\|INCAR}} file whenever {{TAG\|LORBIT}}<10.		For static calculations, the file {{TAG\|PROCAR}} contains the spd- and site projected wave function character of each orbital. Various schemes for determining the projected wave function character are implemented in VASP. The are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{TAG\|INCAR}} file whenever {{TAG\|LORBIT}}<10 and in this case the orbitals are projected onto spherical harmonics that are non-zero within the region determined by {{TAG\|RWIGS}}.
	For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed.		For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed and the projection is done onto the projector functions.

	Mind: The spd- and site projected character of each band is not evaluated in the parallel version if {{TAG\|NPAR}}<math>\ne</math>1.		Mind: The spd- and site projected character of each band is not evaluated in the parallel version if {{TAG\|NPAR}}<math>\ne</math>1.

Miranda.henrique at 13:41, 6 March 2020

2020-03-06T13:41:46Z

← Older revision		Revision as of 13:41, 6 March 2020
Line 1:		Line 1:
	For static calculations, the file {{TAG\|PROCAR}} contains the spd- and site projected wave function character of each ~~band~~. ~~The~~ wave function character ~~is calculated~~ by ~~projecting~~ the ~~wave functions onto spherical harmonics that are non zero within spheres of a radius {{TAG\|RWIGS}} around each ion.~~ {{TAG\|LORBIT}} ~~determines what information is written to~~ {{TAG\|~~PROCAR~~}}. ~~For instance~~ {{TAG\|RWIGS}} must be specified in the {{TAG\|INCAR}} file ~~in order to obtain the file for~~ {{TAG\|LORBIT}}<10.		For static calculations, the file {{TAG\|PROCAR}} contains the spd- and site projected wave function character of each orbital. Various schemes for determining the projected wave function character are implemented in VASP. The are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{TAG\|INCAR}} file whenever {{TAG\|LORBIT}}<10.
			For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed.

	Mind: The spd- and site projected character of each band is not evaluated in the parallel version if {{TAG\|NPAR}}<math>\ne</math>1.		Mind: The spd- and site projected character of each band is not evaluated in the parallel version if {{TAG\|NPAR}}<math>\ne</math>1.

Kaltakm at 11:07, 13 March 2019

2019-03-13T11:07:31Z

← Older revision		Revision as of 11:07, 13 March 2019
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	For {{TAG\|ISPIN}}=2 PROCAR contains a second set of projections for the spin down channel.		For {{TAG\|ISPIN}}=2 PROCAR contains a second set of projections for the spin down channel.

			For {{TAG\|LNONCOLLINEAR}}=.TRUE. three additional projections for each ion are printed and the output is similar to
			ion s py pz px dxy dyz dz2 dxz x2-y2 tot
			1 0.144 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.145
			2 0.291 0.000 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.298
			3 0.291 0.000 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.298
			tot 0.727 0.000 0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.740
			1 -0.011 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.011
			2 -0.023 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.023
			3 -0.023 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.023
			tot -0.057 -0.000 -0.001 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.058
			1 -0.142 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.142
			2 -0.286 0.000 -0.006 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.293
			3 -0.286 0.000 -0.006 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.293
			tot -0.715 0.000 -0.012 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.727
			1 -0.024 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.024
			2 -0.048 0.000 -0.001 0.000 0.000 0.000 -0.000 0.000 0.000 -0.049
			3 -0.048 0.000 -0.001 0.000 0.000 0.000 -0.000 0.000 0.000 -0.049
			tot -0.119 0.000 -0.002 0.000 0.000 0.000 -0.000 0.000 0.000 -0.121

			Here the entries correspond to the projected magnetizations
			<math>1/2\sum_{\mu,\nu=1}^2\sigma_{\mu\nu}^j
			\langle \chi_{n {\bf k}}^\mu \| Y_{lm}^\alpha \rangle
			\langle Y_{lm}^\alpha \| \chi_{n {\bf k}}^\nu \rangle
			</math> and are calculated for the spinor
			of the spinor <math>\|\Psi_{n{\bf k}}\rangle=\left(\begin{matrix}\chi_{n{\bf k}}^\uparrow \\\chi_{n{\bf k}}^\downarrow \end{matrix}\right)</math> and the Pauli matrices:

			<math>
			\sigma^x = \left(\begin{matrix}
			0 & 1 \\
			1 & 0 \\
			\end{matrix}\right), \quad
			\sigma^y = \left(\begin{matrix}
			0 & -i \\
			i & 0 \\
			\end{matrix}\right), \quad
			\sigma^z = \left(\begin{matrix}
			1 & 0 \\
			0 & -1 \\
			\end{matrix}\right)
			</math>

			The first set is the total (absolute) magnetization, while the remaining three sets of entries correspond to the three directions <math>j=1,2,3</math>.

Kaltakm at 10:43, 13 March 2019

2019-03-13T10:43:34Z

@@ Line 1: / Line 1: @@
-For static calculations, the file {{TAG|PROCAR}} contains the spd- and site projected wave function character of each band. The wave function character is calculated by projecting the wave functions onto spherical harmonics that are non zero within spheres of a radius {{TAG|RWIGS}} around each ion. {{TAG|RWIGS}} must be specified in the {{TAG|INCAR}} file in order to obtain the file.
+For static calculations, the file {{TAG|PROCAR}} contains the spd- and site projected wave function character of each band. The wave function character is calculated by projecting the wave functions onto spherical harmonics that are non zero within spheres of a radius {{TAG|RWIGS}} around each ion. {{TAG|LORBIT}} determines what information is written to {{TAG|PROCAR}}. For instance {{TAG|RWIGS}} must be specified in the {{TAG|INCAR}} file in order to obtain the file for {{TAG|LORBIT}}<10.
 Mind: The spd- and site projected character of each band is not evaluated in the parallel version if {{TAG|NPAR}}<math>\ne</math>1.
 ----
 [[Category:Files]][[Category:Output Files]]

Karsai at 15:14, 22 February 2019

2019-02-22T15:14:59Z

← Older revision		Revision as of 15:14, 22 February 2019
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	----		----

	[[~~The_VASP_Manual\|Contents~~]]		[[Category:Files]][[Category:Output Files]]

	[[Category:Files]]

← Older revision		Revision as of 14:25, 18 November 2021
Line 1:		Line 1:
	For static calculations, the file {{TAG\|PROCAR}} contains the spd- and site projected wave function character of each orbital. Various schemes for determining the projected wave function character are implemented in VASP. The are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{TAG\|INCAR}} file whenever {{TAG\|LORBIT}}<10 and in this case the orbitals are projected onto spherical harmonics that are non-zero within the region determined by {{TAG\|RWIGS}}.		For static calculations, the file {{TAG\|PROCAR}} contains the spd- and site projected wave function character of each orbital. Various schemes for determining the projected wave function character are implemented in VASP. The are usually controlled by the tags {{TAG\|LORBIT}} and {{TAG\|RWIGS}}. The tag {{TAG\|RWIGS}} must be specified in the {{TAG\|INCAR}} file whenever {{TAG\|LORBIT}}<10 and in this case the orbitals are projected onto spherical harmonics that are non-zero within the region determined by {{TAG\|RWIGS}}.
	For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed and the projection is done onto the projector functions.		For {{TAG\|LORBIT}}>=10, the tag {{TAG\|RWIGS}} is not needed and the projection is done onto the projector functions.

	~~Mind: The spd- and site projected character of each band is not evaluated in the parallel version if {{TAG\|NPAR}}<math>\ne</math>1.~~

	* Format for {{TAG\|LORBIT}}=11		* Format for {{TAG\|LORBIT}}=11