Computing the spin texture - Revision history

Schlipf: Schlipf moved page Construction:Computing the spin texture to Computing the spin texture

2026-06-12T08:46:55Z

Schlipf moved page Construction:Computing the spin texture to Computing the spin texture

← Older revision		Revision as of 08:46, 12 June 2026
(No difference)

Schlipf at 08:08, 12 June 2026

2026-06-12T08:08:00Z

← Older revision		Revision as of 08:08, 12 June 2026
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	=== Step 2: Compute the band structure and identify the Rashba-split bands ===		=== Step 2: Compute the band structure and identify the Rashba-split bands ===

			[[File:spin-texture-band-structure.png\|thumbnail\|400px\|Example band structure along a high-symmetry path through the time-reversal-invariant point. The spin-split pairs are degenerate at the point and split away from it, with the band extrema displaced off the point. This example is bulk BiTeI along ''H''-''A''-''L''.]]

	Before sampling a plane, compute the one-dimensional band structure along a high-symmetry path and locate the spin splitting. Follow the procedure in [[Band-structure calculation using density-functional theory]] to set up and plot the band structure; restart from the converged density of Step 1.		Before sampling a plane, compute the one-dimensional band structure along a high-symmetry path and locate the spin splitting. Follow the procedure in [[Band-structure calculation using density-functional theory]] to set up and plot the band structure; restart from the converged density of Step 1.
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	This identification tells you which bands carry the texture and on which point to center the planar mesh in the following steps. The spin texture is a symmetry effect and is well-defined even for small splittings, so a small splitting does not prevent resolving the texture. However, if the Rashba splitting is smaller than expected, it may indicate a problem with the setup, such as an inaccurate geometry or a too-small bandgap.		This identification tells you which bands carry the texture and on which point to center the planar mesh in the following steps. The spin texture is a symmetry effect and is well-defined even for small splittings, so a small splitting does not prevent resolving the texture. However, if the Rashba splitting is smaller than expected, it may indicate a problem with the setup, such as an inaccurate geometry or a too-small bandgap.

	[[File:spin-texture-band-structure.png\|400px\|center\|Example band structure along a high-symmetry path through the time-reversal-invariant point. The spin-split pairs are degenerate at the point and split away from it, with the band extrema displaced off the point. This example is bulk BiTeI along ''H''-''A''-''L''.]]

	=== Step 3: Choose the '''k''' plane from the crystal symmetry ===		=== Step 3: Choose the '''k''' plane from the crystal symmetry ===
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	=== Step 5: Plot the spin texture with py4vasp ===		=== Step 5: Plot the spin texture with py4vasp ===

			[[File:spin-texture-bitei-full-bz.png\|thumbnail\|400px\|Example of the <code>to_quiver</code> output over the full Brillouin zone: the in-plane spin arrows wind around the band extremum, and the threefold pattern reflects the crystal symmetry. This example is bulk BiTeI on a plane through the top face of the Brillouin zone.]]

	{{py4vasp\|url=calculation/band/#from_path-to_quiver}} draws the in-plane spin as a quiver plot. Run the following in a Python notebook:		{{py4vasp\|url=calculation/band/#from_path-to_quiver}} draws the in-plane spin as a quiver plot. Run the following in a Python notebook:
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	The arguments of <code>to_quiver</code> are <code>selection</code>, which names the two in-plane spin components and the band index, <code>supercell</code>, which replicates the plane periodically, and <code>normal</code> which rotates the cell in the plane. Refer to the {{py4vasp\|url=calculation/band/#from_path-to_quiver}} documentation for the details.		The arguments of <code>to_quiver</code> are <code>selection</code>, which names the two in-plane spin components and the band index, <code>supercell</code>, which replicates the plane periodically, and <code>normal</code> which rotates the cell in the plane. Refer to the {{py4vasp\|url=calculation/band/#from_path-to_quiver}} documentation for the details.

	[[File:spin-texture-bitei-full-bz.png\|400px\|center\|Example of the <code>to_quiver</code> output over the full Brillouin zone: the in-plane spin arrows wind around the band extremum, and the threefold pattern reflects the crystal symmetry. This example is bulk BiTeI on a plane through the top face of the Brillouin zone.]]

	== Verification ==		== Verification ==

Schlipf: Elaborate Step 3 (trim to essentials + forward pointer) and add "Symmetry requirements and cell orientation" section; rebased onto current page, preserving recent edits; fix "plane" typo and link Recommendations

2026-06-12T08:03:28Z

Elaborate Step 3 (trim to essentials + forward pointer) and add "Symmetry requirements and cell orientation" section; rebased onto current page, preserving recent edits; fix "plane" typo and link Recommendations

← Older revision		Revision as of 08:03, 12 June 2026
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	=== Step 3: Choose the '''k''' plane from the crystal symmetry ===		=== Step 3: Choose the '''k''' plane from the crystal symmetry ===

	The spin texture is a two-dimensional quantity, so the non-self-consistent run samples a planar '''k''' mesh rather than a path. ~~Use~~ the band structure ~~to identify~~ the band extremum ~~and to confirm that a Rashba~~ splitting ~~is present there. It~~ does not ~~necessarily~~ have to be the largest splitting in the ~~band structure~~.		The spin texture is a two-dimensional quantity, so the non-self-consistent run samples a planar '''k''' mesh rather than a path. Using the band structure from Step 2, pick the band extremum where the spin splitting appears — it does not have to be the largest splitting — as the point on which to center the mesh.

	~~The planar~~ mesh ~~has a single point along~~ the ~~direction normal~~ to the ~~plane. Depending on the symmetry of~~ the ~~material~~, the ~~mesh therefore takes the form~~ <code>n n 1</code>, <~~code~~>~~n 1 n~~</~~code~~>~~, or~~ <~~code~~>~~1 n n~~</~~code~~>, ~~with the shift selecting~~ the ~~value~~ of the ~~fixed component~~.		Sample a regular mesh in the plane perpendicular to the axis around which the texture is organized, with a single subdivision along the out-of-plane direction (for example <code>n n 1</code>). Center the plane on the chosen extremum through the {{FILE\|KPOINTS}} shift. The components to plot are the two in-plane spin components (for example <math>\sigma_x</math> and <math>\sigma_y</math>): a nonzero in-plane winding (a vortex or anti-vortex) is the Rashba signature, and the out-of-plane component is close to zero near the center.

	To find ~~the relevant plane~~ for ~~a given material:~~		For how to find that axis for your crystal from its symmetry, and what to do when the cell is not oriented with the axis along a Cartesian direction, see [[#Symmetry requirements and cell orientation\|Symmetry requirements and cell orientation]] below.

	* Identify the symmetry ~~responsible for the texture. Rashba~~ and ~~Dresselhaus splittings both require broken inversion symmetry;~~ the ~~spin-momentum locking~~ is ~~organized around a high-symmetry point or axis.~~
	* Orient the plane perpendicular to the relevant symmetry or polar axis. For a polar crystal with ~~a unique polar axis, the Rashba spin-orbit field lies in~~ the ~~plane perpendicular to that~~ axis~~, so sample~~ a ~~'''k''' plane perpendicular to it.~~
	* Center the plane on the band extremum identified in Step 2, and ~~set the {{FILE~~\|~~KPOINTS}} shift so that the fixed component matches that extremum.~~
	* Plot the two in-plane components perpendicular to the plane normal. A nonzero in-plane winding (a vortex or anti-vortex) is the Rashba signature, and ~~the out-of-plane component is close to zero near the center~~.

	=== Step 4: Run the non-self-consistent calculation on the planar mesh ===		=== Step 4: Run the non-self-consistent calculation on the planar mesh ===
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	</syntaxhighlight>		</syntaxhighlight>

	The arguments of <code>to_quiver</code> are <code>selection</code>, which names the two in-plane spin components and the band index, <code>supercell</code>, which replicates the plane periodically, and <code>normal</code> which rotates the cell in the ~~plan~~. Refer to the {{py4vasp\|url=calculation/band/#from_path-to_quiver}} documentation for the details.		The arguments of <code>to_quiver</code> are <code>selection</code>, which names the two in-plane spin components and the band index, <code>supercell</code>, which replicates the plane periodically, and <code>normal</code> which rotates the cell in the plane. Refer to the {{py4vasp\|url=calculation/band/#from_path-to_quiver}} documentation for the details.

	[[File:spin-texture-bitei-full-bz.png\|400px\|center\|Example of the <code>to_quiver</code> output over the full Brillouin zone: the in-plane spin arrows wind around the band extremum, and the threefold pattern reflects the crystal symmetry. This example is bulk BiTeI on a plane through the top face of the Brillouin zone.]]		[[File:spin-texture-bitei-full-bz.png\|400px\|center\|Example of the <code>to_quiver</code> output over the full Brillouin zone: the in-plane spin arrows wind around the band extremum, and the threefold pattern reflects the crystal symmetry. This example is bulk BiTeI on a plane through the top face of the Brillouin zone.]]
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	The idea of sampling near the center and checking the component signs against the expected symmetry is general; only the expected pattern changes with the type of coupling.		The idea of sampling near the center and checking the component signs against the expected symmetry is general; only the expected pattern changes with the type of coupling.

			== Symmetry requirements and cell orientation ==

			Step 3 samples a plane perpendicular to a particular axis. Assuming the crystal symmetry is known, this section explains how to find that axis, how to confirm that a spin texture is allowed at all, and how to orient the cell so that the planar mesh and the in-plane spin components are set up consistently.

			=== Which symmetry allows a spin texture ===

			A spin texture requires broken inversion symmetry, and the type of texture is fixed by the point group:

			* '''Rashba''' textures require a '''polar''' point group, that is, one with a unique polar axis (the polar classes, such as <math>C_{2v}</math>, <math>C_{3v}</math>, <math>C_{4v}</math>, and <math>C_{6v}</math>). The Rashba spin-orbit field, and hence the in-plane winding, lies in the plane '''perpendicular to the polar axis'''.
			* '''Dresselhaus''' textures arise from bulk inversion asymmetry in crystals that are non-centrosymmetric but '''not''' polar, such as zinc-blende (<math>T_d</math>). The texture is anisotropic rather than a simple tangential winding, so the plane is chosen to expose that pattern (for example a (001) '''k''' plane).

			If the crystal is centrosymmetric, the bands are spin-degenerate and there is no spin texture to compute.

			=== Locating the axis and orienting the cell ===

			For a Rashba system the plane to sample is perpendicular to the polar axis, which is the unique direction left invariant by all symmetry operations of the point group (the principal rotation axis of <math>C_{nv}</math>). A regular <code>n n 1</code> mesh samples the plane spanned by the first two reciprocal lattice vectors, and the {{py4vasp}} <code>sigma_x~sigma_y</code> selection assumes the plane normal points along the Cartesian ''z'' axis. Two points therefore need checking:

			* '''The orientation in the {{FILE\|POSCAR}} may differ from the standard setting.''' The cell can be written with its lattice vectors rotated relative to the conventional crystallographic orientation, so the polar axis does not necessarily lie along the third lattice vector or along a Cartesian axis. Determine where the polar axis actually points in your {{FILE\|POSCAR}}.
			* '''The polar axis must align with a Cartesian axis.''' To use <code>n n 1</code> with the <math>\sigma_x</math>–<math>\sigma_y</math> in-plane components, the polar axis (the plane normal) must lie along Cartesian ''z''. If it does not, either reorient the cell — rotate the lattice vectors so the polar axis is along ''z'' — and use <code>n n 1</code>, or choose the mesh that places the single subdivision along the matching direction (<code>n n 1</code>, <code>n 1 n</code>, or <code>1 n n</code>) and plot the corresponding pair of in-plane components. This concerns the orientation of the real-space cell, which is separate from the units of an explicit <code>Cartesian</code> {{FILE\|KPOINTS}} list discussed under [[#Recommendations and advice\|Recommendations and advice]].

			As an example, BiTeI is trigonal (space group <math>P3m1</math>, point group <math>C_{3v}</math>), so it is polar and the polar axis is the ''c'' axis. The plane to sample is the <math>k_x</math>–<math>k_y</math> plane. In the conventional hexagonal setting the ''c'' axis is along Cartesian ''z'', so an <code>n n 1</code> mesh together with the <code>sigma_x~sigma_y</code> selection works directly.

	== Recommendations and advice ==		== Recommendations and advice ==
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	Tags: {{TAG\|LSORBIT}}, {{TAG\|LNONCOLLINEAR}}, {{TAG\|SAXIS}}, {{TAG\|MAGMOM}}, {{TAG\|LORBIT}}, {{TAG\|ISYM}}, {{TAG\|ICHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|GGA_COMPAT}}, {{TAG\|LASPH}}		Tags: {{TAG\|LSORBIT}}, {{TAG\|LNONCOLLINEAR}}, {{TAG\|SAXIS}}, {{TAG\|MAGMOM}}, {{TAG\|LORBIT}}, {{TAG\|ISYM}}, {{TAG\|ICHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|GGA_COMPAT}}, {{TAG\|LASPH}}


	[[Category:Howto]]		[[Category:Howto]]

Schlipf: /* Step 5: Plot the spin texture with py4vasp */

2026-06-09T13:02:29Z

Step 5: Plot the spin texture with py4vasp

← Older revision		Revision as of 13:02, 9 June 2026
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	=== Step 5: Plot the spin texture with py4vasp ===		=== Step 5: Plot the spin texture with py4vasp ===

	{{py4vasp\|url=calculation/band/#~~py4vasp.calculation._band.Band.~~to_quiver}} draws the in-plane spin as a quiver plot. Run the following in a Python notebook:		{{py4vasp\|url=calculation/band/#from_path-to_quiver}} draws the in-plane spin as a quiver plot. Run the following in a Python notebook:

	<syntaxhighlight lang="python">		<syntaxhighlight lang="python">
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	</syntaxhighlight>		</syntaxhighlight>

	The ~~most important~~ arguments of <code>to_quiver</code> are <code>selection</code>, which names the two in-plane spin components and the band index, ~~and~~ <code>supercell</code>, which replicates the plane periodically. Refer to the {{py4vasp}} documentation for the ~~remaining arguments~~.		The arguments of <code>to_quiver</code> are <code>selection</code>, which names the two in-plane spin components and the band index, <code>supercell</code>, which replicates the plane periodically, and <code>normal</code> which rotates the cell in the plan. Refer to the {{py4vasp\|url=calculation/band/#from_path-to_quiver}} documentation for the details.

	[[File:spin-texture-bitei-full-bz.png\|400px\|center\|Example of the <code>to_quiver</code> output over the full Brillouin zone: the in-plane spin arrows wind around the band extremum, and the threefold pattern reflects the crystal symmetry. This example is bulk BiTeI on a plane through the top face of the Brillouin zone.]]		[[File:spin-texture-bitei-full-bz.png\|400px\|center\|Example of the <code>to_quiver</code> output over the full Brillouin zone: the in-plane spin arrows wind around the band extremum, and the threefold pattern reflects the crystal symmetry. This example is bulk BiTeI on a plane through the top face of the Brillouin zone.]]

Schlipf at 12:58, 9 June 2026

2026-06-09T12:58:08Z

← Older revision		Revision as of 12:58, 9 June 2026
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	The spin texture is the momentum-resolved expectation value of the spin, <math>\langle\boldsymbol{\sigma}(\mathbf{k})\rangle</math>, of the [[Band-structure calculation using density-functional theory\|Kohn-Sham]] orbitals. In crystals that lack inversion symmetry, [[LSORBIT\|spin-orbit coupling]] lifts the spin degeneracy of the bands and locks the spin direction to the crystal momentum '''k'''. The resulting winding patterns of the in-plane spin, such as the Rashba and Dresselhaus textures, are a direct fingerprint of the underlying symmetry. This page describes how to compute the spin texture as a noncollinear calculation with spin-orbit coupling, sampled on a two-dimensional '''k''' plane, and how to read out and plot the <math>\sigma_x</math>, <math>\sigma_y</math>, and <math>\sigma_z</math> spin projections with {{py4vasp}}.		The spin texture is the momentum-resolved expectation value of the spin, <math>\langle\boldsymbol{\sigma}(\mathbf{k})\rangle</math>, of the [[Band-structure calculation using density-functional theory\|Kohn-Sham]] orbitals. In crystals that lack inversion symmetry, [[LSORBIT\|spin-orbit coupling]] lifts the spin degeneracy of the bands and locks the spin direction to the crystal momentum '''k'''. The resulting winding patterns of the in-plane spin, such as the Rashba and Dresselhaus textures, are a direct fingerprint of the underlying symmetry. This page describes how to compute the spin texture as a noncollinear calculation with spin-orbit coupling, sampled on a two-dimensional '''k''' plane, and how to read out and plot the <math>\sigma_x</math>, <math>\sigma_y</math>, and <math>\sigma_z</math> spin projections with {{py4vasp}}.
			{{NB\|mind\|{{py4vasp}} reads the {{FILE\|vaspout.h5}} file, which VASP writes only when it is compiled with HDF5 support.\|:}}

	The procedure applies to any inversion-asymmetric system once the relevant spin-split bands and the appropriate '''k''' plane have been identified.		The procedure applies to any inversion-asymmetric system once the relevant spin-split bands and the appropriate '''k''' plane have been identified.
	~~{{NB\|mind\|{{py4vasp}} reads the {{FILE\|vaspout.h5}} file, which VASP writes only when it is compiled with HDF5 support.\|:}}~~

	== Step-by-step instructions ==		== Step-by-step instructions ==

Schlipf at 12:57, 9 June 2026

2026-06-09T12:57:51Z

← Older revision		Revision as of 12:57, 9 June 2026
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	The procedure applies to any inversion-asymmetric system once the relevant spin-split bands and the appropriate '''k''' plane have been identified.		The procedure applies to any inversion-asymmetric system once the relevant spin-split bands and the appropriate '''k''' plane have been identified.
			{{NB\|mind\|{{py4vasp}} reads the {{FILE\|vaspout.h5}} file, which VASP writes only when it is compiled with HDF5 support.\|:}}

	~~{{NB\|mind\|{{py4vasp}} reads the {{FILE\|vaspout.h5}} file, which VASP writes only when it is compiled with HDF5 support.\|:}}~~
	== Step-by-step instructions ==		== Step-by-step instructions ==

Schlipf: /* Step-by-step instructions */

2026-06-09T12:57:43Z

Step-by-step instructions

← Older revision		Revision as of 12:57, 9 June 2026
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	The procedure applies to any inversion-asymmetric system once the relevant spin-split bands and the appropriate '''k''' plane have been identified.		The procedure applies to any inversion-asymmetric system once the relevant spin-split bands and the appropriate '''k''' plane have been identified.

			{{NB\|mind\|{{py4vasp}} reads the {{FILE\|vaspout.h5}} file, which VASP writes only when it is compiled with HDF5 support.\|:}}
	== Step-by-step instructions ==		== Step-by-step instructions ==

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	{{TAG\|LSORBIT}}=.TRUE. switches on spin-orbit coupling and automatically sets {{TAG\|LNONCOLLINEAR}}=.TRUE., so the calculation treats the full 2×2 spin density. In the noncollinear case, {{TAG\|MAGMOM}} takes three components per atom; the example uses a nonmagnetic starting guess. The spin-quantization axis is fixed by {{TAG\|SAXIS}}, and all spin projections are reported in this basis. Keeping symmetry switched on for the ground state speeds up the self-consistent run.		{{TAG\|LSORBIT}}=.TRUE. switches on spin-orbit coupling and automatically sets {{TAG\|LNONCOLLINEAR}}=.TRUE., so the calculation treats the full 2×2 spin density. In the noncollinear case, {{TAG\|MAGMOM}} takes three components per atom; the example uses a nonmagnetic starting guess. The spin-quantization axis is fixed by {{TAG\|SAXIS}}, and all spin projections are reported in this basis. Keeping symmetry switched on for the ground state speeds up the self-consistent run.
	{{NB\|important\|Set {{TAG\|LMAXMIX\|4}} for d-electron systems and {{TAG\|LMAXMIX\|6}} for f-electron systems so that the one-center PAW charge densities are written to the {{FILE\|CHGCAR}} file for the non-self-consistent restart.\|:}}		{{NB\|important\|Set {{TAG\|LMAXMIX\|4}} for d-electron systems and {{TAG\|LMAXMIX\|6}} for f-electron systems so that the one-center PAW charge densities are written to the {{FILE\|CHGCAR}} file for the non-self-consistent restart.\|:}}
	~~{{NB\|mind\|{{py4vasp}} reads the {{FILE\|vaspout.h5}} file, which VASP writes only when it is compiled with HDF5 support.\|:}}~~

	=== Step 2: Compute the band structure and identify the Rashba-split bands ===		=== Step 2: Compute the band structure and identify the Rashba-split bands ===

Schlipf at 12:56, 9 June 2026

2026-06-09T12:56:23Z

← Older revision		Revision as of 12:56, 9 June 2026
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	The spin texture is the momentum-resolved expectation value of the spin, <math>\langle\boldsymbol{\sigma}(\mathbf{k})\rangle</math>, of the [[Band-structure calculation using density-functional theory\|Kohn-Sham]] orbitals. In crystals that lack inversion symmetry, [[LSORBIT\|spin-orbit coupling]] lifts the spin degeneracy of the bands and locks the spin direction to the crystal momentum '''k'''. The resulting winding patterns of the in-plane spin, such as the Rashba and Dresselhaus textures, are a direct fingerprint of the underlying symmetry. This page describes how to compute the spin texture as a noncollinear calculation with spin-orbit coupling, sampled on a two-dimensional '''k''' plane, and how to read out the <math>\sigma_x</math>, <math>\sigma_y</math>, and <math>\sigma_z</math> spin projections with {{py4vasp}}.		The spin texture is the momentum-resolved expectation value of the spin, <math>\langle\boldsymbol{\sigma}(\mathbf{k})\rangle</math>, of the [[Band-structure calculation using density-functional theory\|Kohn-Sham]] orbitals. In crystals that lack inversion symmetry, [[LSORBIT\|spin-orbit coupling]] lifts the spin degeneracy of the bands and locks the spin direction to the crystal momentum '''k'''. The resulting winding patterns of the in-plane spin, such as the Rashba and Dresselhaus textures, are a direct fingerprint of the underlying symmetry. This page describes how to compute the spin texture as a noncollinear calculation with spin-orbit coupling, sampled on a two-dimensional '''k''' plane, and how to read out and plot the <math>\sigma_x</math>, <math>\sigma_y</math>, and <math>\sigma_z</math> spin projections with {{py4vasp}}.

	The procedure applies to any inversion-asymmetric system once the relevant spin-split bands and the appropriate '''k''' plane have been identified.		The procedure applies to any inversion-asymmetric system once the relevant spin-split bands and the appropriate '''k''' plane have been identified.

Schlipf at 12:00, 9 June 2026

2026-06-09T12:00:59Z

← Older revision		Revision as of 12:00, 9 June 2026
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	Tags: {{TAG\|LSORBIT}}, {{TAG\|LNONCOLLINEAR}}, {{TAG\|SAXIS}}, {{TAG\|MAGMOM}}, {{TAG\|LORBIT}}, {{TAG\|ISYM}}, {{TAG\|ICHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|GGA_COMPAT}}, {{TAG\|LASPH}}		Tags: {{TAG\|LSORBIT}}, {{TAG\|LNONCOLLINEAR}}, {{TAG\|SAXIS}}, {{TAG\|MAGMOM}}, {{TAG\|LORBIT}}, {{TAG\|ISYM}}, {{TAG\|ICHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|GGA_COMPAT}}, {{TAG\|LASPH}}

	~~== References ==~~
	~~<references/>~~

	[[Category:Howto]]		[[Category:Howto]]

Schlipf: /* Related tags and articles */

2026-06-09T12:00:41Z

← Older revision		Revision as of 12:00, 9 June 2026
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	[[Band-structure calculation using density-functional theory]]		[[Band-structure calculation using density-functional theory]]

	~~[[Band-structure calculation using meta-GGA functionals]], [[METAGGA]]~~		Files: {{FILE\|KPOINTS}}, {{FILE\|vaspout.h5}}, {{FILE\|PROCAR}}

	Files: {{FILE\|KPOINTS~~}}, {{FILE\|CHGCAR~~}}, {{FILE\|vaspout.h5}}, {{FILE\|PROCAR}}

	Tags: {{TAG\|LSORBIT}}, {{TAG\|LNONCOLLINEAR}}, {{TAG\|SAXIS}}, {{TAG\|MAGMOM}}, {{TAG\|LORBIT}}, {{TAG\|ISYM}}, {{TAG\|ICHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|GGA_COMPAT}}, {{TAG\|LASPH}}		Tags: {{TAG\|LSORBIT}}, {{TAG\|LNONCOLLINEAR}}, {{TAG\|SAXIS}}, {{TAG\|MAGMOM}}, {{TAG\|LORBIT}}, {{TAG\|ISYM}}, {{TAG\|ICHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|GGA_COMPAT}}, {{TAG\|LASPH}}