WANPROJ - Revision history

Kaltakm at 08:17, 24 March 2026

2026-03-24T08:17:50Z

← Older revision		Revision as of 08:17, 24 March 2026
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	** The second values is the index <math>m</math> of the Wannier orbital		** The second values is the index <math>m</math> of the Wannier orbital
	** The third and fourth values are the real and imaginary part of the corresponding matrix element		** The third and fourth values are the real and imaginary part of the corresponding matrix element
			{{NB\|mind\|As of version 6.6.0, the content of {{FILE\|WANPROJ}} can be written to {{FILE\|vaspwave.h5}} if the tag {{TAG\|LH5}} is set.}}

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

Singraber at 08:07, 24 October 2025

2025-10-24T08:07:13Z

← Older revision		Revision as of 08:07, 24 October 2025
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	The {{FILE\|WANPROJ}} file is generated after [[Constructing_Wannier_orbitals\|Wannierization]] by setting {{~~TAGO~~\|LWRITE_WANPROJ\|True}}.		The {{FILE\|WANPROJ}} file is generated after [[Constructing_Wannier_orbitals\|Wannierization]] by setting {{TAG\|LWRITE_WANPROJ\|True}}.
	It contains the Wannier transformation matrices, <math>U_{mn \mathbf{k}}</math>, that transform the Kohn-Sham Bloch orbitals into the localized Wannier orbitals.		It contains the Wannier transformation matrices, <math>U_{mn \mathbf{k}}</math>, that transform the Kohn-Sham Bloch orbitals into the localized Wannier orbitals.

Kaltakm: /* Related tags and articles */

2025-03-27T16:04:06Z

Kaltakm: /* Related tags and articles */

2025-03-27T16:02:26Z

Kaltakm at 15:25, 27 March 2025

2025-03-27T15:25:58Z

← Older revision		Revision as of 15:25, 27 March 2025
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	----		----

	[[Category:Files]][[Category:Input files]][[Category:Output files]]		[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

Mani: Add input files category

2024-10-18T08:44:22Z

Add input files category

← Older revision		Revision as of 08:44, 18 October 2024
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	----		----

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

Mani: Add related resources and categories

2024-10-18T08:21:29Z

Add related resources and categories

← Older revision		Revision as of 08:21, 18 October 2024
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	** The second values is the index <math>m</math> of the Wannier orbital		** The second values is the index <math>m</math> of the Wannier orbital
	** The third and fourth values are the real and imaginary part of the corresponding matrix element		** The third and fourth values are the real and imaginary part of the corresponding matrix element

			== Related tags and articles ==
			{{TAG\|LWANNIER90}},
			{{TAG\|LWANNIER90_RUN}},
			{{TAG\|LWRITE_WANPROJ}},
			[[Constructing_Wannier_orbitals]]

			----

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

Mani: /* Format */ Add more clarifying information about the file format

2024-10-18T08:15:37Z

Format: Add more clarifying information about the file format

← Older revision		Revision as of 08:15, 18 October 2024
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	The file format is logically split into a header section and a section that contains the actual transformation matrix, <math>U_{mn \mathbf{k}}</math>.		The file format is logically split into a header section and a section that contains the actual transformation matrix, <math>U_{mn \mathbf{k}}</math>.
	On each line of the file, different values are separated by one or more whitespace characters.		On each line of the file, different values are separated by one or more whitespace characters.
			There are no empty lines in the {{FILE\|WANPROJ}} file.

	=== Header ===		=== Header ===

Mani: Create page

2024-10-18T08:13:56Z

Create page

New page

The {{FILE|WANPROJ}} file is generated after [[Constructing_Wannier_orbitals|Wannierization]] by setting {{TAGO|LWRITE_WANPROJ|True}}.
It contains the Wannier transformation matrices, <math>U_{mn \mathbf{k}}</math>, that transform the Kohn-Sham Bloch orbitals into the localized Wannier orbitals.

If {{FILE|WANPROJ}} is present, VASP skips the Wannierization procedure and reads the transformation matrices from this file instead.

== Format ==

The file format is logically split into a header section and a section that contains the actual transformation matrix, <math>U_{mn \mathbf{k}}</math>.
On each line of the file, different values are separated by one or more whitespace characters.

=== Header ===

The header section contains the array dimensions of <math>U_{mn \mathbf{k}}</math> as well as a list of k-points.
It is structured as follows:

* The first line contains a comment
* The second line contains a list of integers
** <tt>ISPIN</tt>: number of spin channels (either 1 or 2)
** <tt>NKPTS</tt>: number of k-points in the full first Brillouin zone
** <tt>NB_TOT</tt>: number of Kohn-Sham bands
** <tt>NW</tt>: number of Wannier orbitals
* The next <tt>NKPTS</tt> lines contain information about the k-points
** The first value is an integer and gives the index of the corresponding k-point
** The second, third and fourth values are the x, y and z coordinates of the k-point expressed in direct coordinates of the reciprocal lattice

=== Transformation matrix ===

The transformation matrix is written as blocks of data.
Each block corresponds to a particular spin channel and a particular k-point.

* The first line in each block contains information about the block
** The first value is an integer and labels the current spin channel (either 1 or 2)
** The second value is also an integer and counts the total number of bands that participate in the Wannier transformation at the current k-point (some bands may not participate due to being outside an energy window or being explicitly excluded from the transformation)
** The third, fourth and fifth values are the x, y and z coordinates of the current k-point expressed in direct coordinates of the reciprocal lattice
* Each subsequent line in the block contains one matrix element of <math>U_{mn \mathbf{k}}</math>
** The first value is the index <math>n</math> of the Kohn-Sham band
** The second values is the index <math>m</math> of the Wannier orbital
** The third and fourth values are the real and imaginary part of the corresponding matrix element

← Older revision		Revision as of 16:04, 27 March 2025
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	{{TAG\|LWRITE_WANPROJ}},		{{TAG\|LWRITE_WANPROJ}},
	{{TAG\|LDOWNSAMPLE}},		{{TAG\|LDOWNSAMPLE}},
	[[Constructing_Wannier_orbitals]]		[[Constructing_Wannier_orbitals]],
			[[CRPA_of_SrVO3\|cRPA of SrVO3]]

	----		----

	[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]		[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

← Older revision		Revision as of 16:02, 27 March 2025
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	{{TAG\|LWANNIER90_RUN}},		{{TAG\|LWANNIER90_RUN}},
	{{TAG\|LWRITE_WANPROJ}},		{{TAG\|LWRITE_WANPROJ}},
			{{TAG\|LDOWNSAMPLE}},
	[[Constructing_Wannier_orbitals]]		[[Constructing_Wannier_orbitals]]