KPOINTS - Revision history

Liebetreu: /* Regular k-point mesh */

2026-05-05T09:03:23Z

Regular k-point mesh

← Older revision		Revision as of 09:03, 5 May 2026
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	Choose the number of subdivisions <math>N_1</math>, <math>N_2</math> and <math>N_3</math> in the {{FILE\|KPOINTS}} file like this		Choose the number of subdivisions <math>N_1</math>, <math>N_2</math> and <math>N_3</math> in the {{FILE\|KPOINTS}} file like this

	<span style="color:~~#808080~~">Regular k-point mesh</span>		<span style="color:var(--vgrey)">Regular k-point mesh</span>
	<span style="color:~~#2FB5AB~~">0 ! 0 -> determine number of k points automatically</span>		<span style="color:var(--vcyan)">0 ! 0 -> determine number of k points automatically</span>
	<span style="color:~~#A82C35~~">Gamma ! generate a Gamma centered mesh</span>		<span style="color:var(--vred)">Gamma ! generate a Gamma centered mesh</span>
	<span style="color:~~#2C68FC~~">4 4 4 ! subdivisions N_1, N_2 and N_3 along the reciprocal lattice vectors</span>		<span style="color:var(--vblue)">4 4 4 ! subdivisions N_1, N_2 and N_3 along the reciprocal lattice vectors</span>
	<span style="color:~~#4C265F~~">0 0 0 ! optional shift of the mesh (s_1, s_2, s_3)</span>		<span style="color:var(--vpurple)">0 0 0 ! optional shift of the mesh (s_1, s_2, s_3)</span>

	* The first line is a <span style="color:~~#808080~~">comment line</span>.		* The first line is a <span style="color:var(--vgrey)">comment line</span>.
	* In the second line, set the number of '''k''' points to <span style="color:~~#2FB5AB~~">0 to indicate an automatic mesh generation</span>.		* In the second line, set the number of '''k''' points to <span style="color:var(--vcyan)">0 to indicate an automatic mesh generation</span>.
	* The first nonblank character of the third line determines the center of the mesh. The <span style="color:~~#A82C35~~">possible choice are Γ-centered (''G'', ''g'') or the Monkhorst-Pack scheme (''M'', ''m'')</span>.{{cite\|monkhorst:prb:1976}}		* The first nonblank character of the third line determines the center of the mesh. The <span style="color:var(--vred)">possible choice are Γ-centered (''G'', ''g'') or the Monkhorst-Pack scheme (''M'', ''m'')</span>.{{cite\|monkhorst:prb:1976}}
	* Specify the desired number of <span style="color:~~#2C68FC~~">subdivisions</span> <math>N_1</math>, <math>N_2</math> and <math>N_3</math> in the fourth line.		* Specify the desired number of <span style="color:var(--vblue)">subdivisions</span> <math>N_1</math>, <math>N_2</math> and <math>N_3</math> in the fourth line.
	* Optionally add a fifth line to <span style="color:~~#4C265F~~">shift</span> the mesh by <math>(s_1, s_2, s_3)</math> with respect to the default.		* Optionally add a fifth line to <span style="color:var(--vpurple)">shift</span> the mesh by <math>(s_1, s_2, s_3)</math> with respect to the default.

	;Γ-centered mesh		;Γ-centered mesh

Liebetreu: /* Explicit k-point mesh */

2026-05-05T09:01:26Z

Explicit k-point mesh

← Older revision		Revision as of 09:01, 5 May 2026
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	A typical example has the following format:		A typical example has the following format:

	<span style="color:~~#808080~~">Explicit k-point list</span>		<span style="color:var(--vgrey)">Explicit k-point list</span>
	<span style="color:~~#2FB5AB~~">4</span>		<span style="color:var(--vcyan)">4</span>
	<span style="color:~~#A82C35~~">Cartesian</span>		<span style="color:var(--vred)">Cartesian</span>
	<span style="color:~~#2C68FC~~">0.0 0.0 0.0 1		<span style="color:var(--vblue)">0.0 0.0 0.0 1
	0.0 0.0 0.5 1		0.0 0.0 0.5 1
	0.0 0.5 0.5 2		0.0 0.5 0.5 2
	0.5 0.5 0.5 4</span>		0.5 0.5 0.5 4</span>

	* The first line is treated as a <span style="color:~~#808080~~">comment line</span>.		* The first line is treated as a <span style="color:var(--vgrey)">comment line</span>.
	* Provide the <span style="color:~~#2FB5AB~~">number of '''k''' points</span> on the second line.		* Provide the <span style="color:var(--vcyan)">number of '''k''' points</span> on the second line.
	* The first character on the third line specifies the [[#Coordinate system\|coordinate system]]. Use <span style="color:~~#A82C35~~">''C'', ''c'', ''K'', or ''k'' to indicate Cartesian coordinates. Any other character is interpreted as fractional/reciprocal coordinates</span> but we advise writing ''fractional'' or ''reciprocal'' to make this clear.		* The first character on the third line specifies the [[#Coordinate system\|coordinate system]]. Use <span style="color:var(--vred)">''C'', ''c'', ''K'', or ''k'' to indicate Cartesian coordinates. Any other character is interpreted as fractional/reciprocal coordinates</span> but we advise writing ''fractional'' or ''reciprocal'' to make this clear.
	* Each following line contains the <span style="color:~~#2C68FC~~">coordinates and weight of one '''k''' point</span>. VASP takes care that weights are properly normalized so only relative weight is important. Typically the weights correspond to the symmetry degeneracy of a '''k''' point.		* Each following line contains the <span style="color:var(--vblue)">coordinates and weight of one '''k''' point</span>. VASP takes care that weights are properly normalized so only relative weight is important. Typically the weights correspond to the symmetry degeneracy of a '''k''' point.

	Use the explicit mode for		Use the explicit mode for

Liebetreu: /* Automatic k-point mesh */

2026-05-05T08:59:22Z

Automatic k-point mesh

← Older revision		Revision as of 08:59, 5 May 2026
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	The subdivisions <math>N_1</math>, <math>N_2</math>, and <math>N_3</math> are along the reciprocal lattice vectors <math>\mathbf b_1</math>, <math>\mathbf b_2</math>, and <math>\mathbf b_3</math>, respectively.		The subdivisions <math>N_1</math>, <math>N_2</math>, and <math>N_3</math> are along the reciprocal lattice vectors <math>\mathbf b_1</math>, <math>\mathbf b_2</math>, and <math>\mathbf b_3</math>, respectively.

	<span style="color:~~#808080~~">Fully automatic mesh</span>		<span style="color:var(--vgrey)">Fully automatic mesh</span>
	<span style="color:~~#2FB5AB~~">0 ! 0 -> automatic generation scheme </span>		<span style="color:var(--vcyan)">0 ! 0 -> automatic generation scheme </span>
	<span style="color:~~#A82C35~~">Auto ! fully automatic</span>		<span style="color:var(--vred)">Auto ! fully automatic</span>
	<span style="color:~~#2C68FC~~"> 10 ! length (R_k)</span>		<span style="color:var(--vblue)"> 10 ! length (R_k)</span>

	* The first line is a <span style="color:~~#808080~~">comment line</span>.		* The first line is a <span style="color:var(--vgrey)">comment line</span>.
	* <span style="color:~~#2FB5AB~~">Automatically</span> determine the number of '''k''' points <span style="color:~~#2FB5AB~~">by setting '0'</span> on the second line.		* <span style="color:var(--vcyan)">Automatically</span> determine the number of '''k''' points <span style="color:var(--vcyan)">by setting '0'</span> on the second line.
	* The first nonblank character in the third line is <span style="color:~~#A82C35~~">''A'' or ''a'' activating the fully-automatic mode</span>.		* The first nonblank character in the third line is <span style="color:var(--vred)">''A'' or ''a'' activating the fully-automatic mode</span>.
	* The fourth line defines a <span style="color:~~#2C68FC~~">length (<math>R_k</math>) that determines the subdivisions</span> <math>N_1</math>, <math>N_2</math>, and <math>N_3</math>.		* The fourth line defines a <span style="color:var(--vblue)">length (<math>R_k</math>) that determines the subdivisions</span> <math>N_1</math>, <math>N_2</math>, and <math>N_3</math>.

	For every lattice vector <math>\mathbf b_i</math> the number of subdivisions is calculated as		For every lattice vector <math>\mathbf b_i</math> the number of subdivisions is calculated as

Liebetreu: /* Band-structure calculations */

2026-05-05T08:56:21Z

Band-structure calculations

← Older revision		Revision as of 08:56, 5 May 2026
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	Build the {{FILE\|KPOINTS}} based on this template		Build the {{FILE\|KPOINTS}} based on this template

	<span style="color:~~#808080~~">k points along high symmetry lines</span>		<span style="color:var(--vgrey)">k points along high symmetry lines</span>
	<span style="color:~~#2FB5AB~~"> 40 ! number of points per line</span>		<span style="color:var(--vcyan)"> 40 ! number of points per line</span>
	<span style="color:~~#A82C35~~">line mode</span>		<span style="color:var(--vred)">line mode</span>
	<span style="color:~~#2C68FC~~">fractional</span>		<span style="color:var(--vblue)">fractional</span>
	<span style="color:~~#4C265F~~"> 0 0 0 Γ		<span style="color:var(--vpurple)"> 0 0 0 Γ
	0.5 0.5 0 X		0.5 0.5 0 X

Line 411:		Line 411:
	0 0 0 Γ</span>		0 0 0 Γ</span>

	* The first line is a <span style="color:~~#808080~~">comment line</span>.		* The first line is a <span style="color:var(--vgrey)">comment line</span>.
	* Specify the <span style="color:~~#2FB5AB~~">number of points per line segment</span> on the second line.		* Specify the <span style="color:var(--vcyan)">number of points per line segment</span> on the second line.
	* The line mode activates when the first nonblank character on the third line is an <span style="color:~~#A82C35~~">''L'' or ''l'' (for ''line mode'')</span>		* The line mode activates when the first nonblank character on the third line is an <span style="color:var(--vred)">''L'' or ''l'' (for ''line mode'')</span>
	* The fourth line defines the [[#Coordinate system\|coordinate system]]. Use <span style="color:~~#2C68FC~~">Cartesian (''C'', ''c'', ''K'', or ''k'') or fractional (any other character) coordinates</span>.		* The fourth line defines the [[#Coordinate system\|coordinate system]]. Use <span style="color:var(--vblue)">Cartesian (''C'', ''c'', ''K'', or ''k'') or fractional (any other character) coordinates</span>.
	* Afterwards, any pair of lines define one <span style="color:~~#4C265F~~">path through the Brillouin zone</span>. The empty lines and the label of the high-symmetry points are not required but simplify understanding the {{FILE\|KPOINTS}} file. {{py4vasp}} uses the labels for the band structure plots.		* Afterwards, any pair of lines define one <span style="color:var(--vpurple)">path through the Brillouin zone</span>. The empty lines and the label of the high-symmetry points are not required but simplify understanding the {{FILE\|KPOINTS}} file. {{py4vasp}} uses the labels for the band structure plots.

	The generated '''k'''-point mesh depends on the selected [[#Coordinate system\|coordinate system]].		The generated '''k'''-point mesh depends on the selected [[#Coordinate system\|coordinate system]].

Huebsch at 11:39, 21 October 2024

2024-10-21T11:39:18Z

← Older revision		Revision as of 11:39, 21 October 2024
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	<references/>		<references/>

	[[Category:VASP]][[Category:Files]][[Category:Input files]][[Category:Band structure]][[Category:Symmetry]]		[[Category:VASP]][[Category:Files]][[Category:Input files]][[Category:Band structure]][[Category:Symmetry]][[Category:Crystal momentum]]

Schlipf: /* Related tags and sections */

2024-06-10T15:33:15Z

Related tags and sections

← Older revision		Revision as of 15:33, 10 June 2024
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	== Related tags and sections ==		== Related tags and sections ==
	{{TAG\|KSPACING}}, {{FILE\|KPOINTS_OPT}}, {{FILE\|IBZKPT}}		{{TAG\|KSPACING}}, {{FILE\|KPOINTS_OPT}}, {{FILE\|IBZKPT}}, [[Number of k points and method for smearing]]

	== References ==		== References ==

Schlipf: /* Band-structure calculations */

2024-06-10T10:06:06Z

Band-structure calculations

← Older revision		Revision as of 10:06, 10 June 2024
Line 415:		Line 415:
	* The line mode activates when the first nonblank character on the third line is an <span style="color:#A82C35">''L'' or ''l'' (for ''line mode'')</span>		* The line mode activates when the first nonblank character on the third line is an <span style="color:#A82C35">''L'' or ''l'' (for ''line mode'')</span>
	* The fourth line defines the [[#Coordinate system\|coordinate system]]. Use <span style="color:#2C68FC">Cartesian (''C'', ''c'', ''K'', or ''k'') or fractional (any other character) coordinates</span>.		* The fourth line defines the [[#Coordinate system\|coordinate system]]. Use <span style="color:#2C68FC">Cartesian (''C'', ''c'', ''K'', or ''k'') or fractional (any other character) coordinates</span>.
	* Afterwards, any pair of lines define one <span style="color:#4C265F">path through the Brillouin zone</span>. The empty lines and the label of the high-symmetry points are not required but simplify understanding the {{FILE\|KPOINTS}} file. ~~[https://www.vasp.at/~~py4vasp~~/latest/ py4vasp]~~ uses the labels for the band structure plots.		* Afterwards, any pair of lines define one <span style="color:#4C265F">path through the Brillouin zone</span>. The empty lines and the label of the high-symmetry points are not required but simplify understanding the {{FILE\|KPOINTS}} file. {{py4vasp}} uses the labels for the band structure plots.

	The generated '''k'''-point mesh depends on the selected [[#Coordinate system\|coordinate system]].		The generated '''k'''-point mesh depends on the selected [[#Coordinate system\|coordinate system]].

Miranda.henrique: /* Automatic k-point mesh */

2022-09-01T18:41:13Z

Automatic k-point mesh

← Older revision		Revision as of 18:41, 1 September 2022
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	For every lattice vector <math>\mathbf b_i</math> the number of subdivisions is calculated as		For every lattice vector <math>\mathbf b_i</math> the number of subdivisions is calculated as
	::<math>N_i = \text{int}\left(\max(1, R_k \|{\mathbf b}_i\| + 0.5)\right)~.</math>		::<math>N_i = \text{int}\left(\max(1, R_k \|{\mathbf b}_i\| + 0.5)\right)~.</math>
	Note that this similar to the {{TAG\|KSPACING}} tag, when the length <math>R_k = 1/\text{KSPACING}</math>.		Note that this similar to the {{TAG\|KSPACING}} tag, when the length <math>R_k = 2\pi/\text{KSPACING}</math>.
	The generated mesh is centered at <math>\Gamma</math>		The generated mesh is centered at <math>\Gamma</math>
	::<math>{\mathbf k} = \sum_{i=1}^3 {\mathbf b}_i \frac{n_i}{N_i} \qquad \forall n_i \in [0, N_i[ </math>		::<math>{\mathbf k} = \sum_{i=1}^3 {\mathbf b}_i \frac{n_i}{N_i} \qquad \forall n_i \in [0, N_i[ </math>

Huebsch: /* Band-structure calculations */

2022-07-19T13:15:06Z

Band-structure calculations

← Older revision		Revision as of 13:15, 19 July 2022
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	The line mode generates '''k''' points between user-defined points in the Brillouin zone.		The line mode generates '''k''' points between user-defined points in the Brillouin zone.
	The most common use case is analyzing the electronic band structure.		The most common use case is analyzing the electronic band structure.

	Band-structure calculations using hybrid functionals are a little bit more complicated. A detailed step-by-step instruction to obtain those is given [[Band-structure calculation using hybrid functionals\|here]].
	{{NB\|warning\|The mesh generated by this mode is not suitable for self-consistent calculations. Please set {{TAG\|ICHARG}} {{=}} 11 to avoid updating the density.}}		{{NB\|warning\|The mesh generated by this mode is not suitable for self-consistent calculations. Please set {{TAG\|ICHARG}} {{=}} 11 to avoid updating the density.}}
			{{NB\|mind\| For meta-GGA and hybrid functionals, a regular mesh must always be provided. Refer to [[Band-structure calculation using meta-GGA functionals \|band-structure calculations using meta-GGA functionals]] ''or'' [[Band-structure calculation using hybrid functionals\|using hybrid functionals]], respectively.}}
	Build the {{FILE\|KPOINTS}} based on this template		Build the {{FILE\|KPOINTS}} based on this template

Karsai: /* Band-structure calculations */

2022-07-19T07:01:22Z

Band-structure calculations

← Older revision		Revision as of 07:01, 19 July 2022
Line 396:		Line 396:

	Band-structure calculations using hybrid functionals are a little bit more complicated. A detailed step-by-step instruction to obtain those is given [[Band-structure calculation using hybrid functionals\|here]].		Band-structure calculations using hybrid functionals are a little bit more complicated. A detailed step-by-step instruction to obtain those is given [[Band-structure calculation using hybrid functionals\|here]].

	{{NB\|warning\|The mesh generated by this mode is not suitable for self-consistent calculations. Please set {{TAG\|ICHARG}} {{=}} 11 to avoid updating the density.}}		{{NB\|warning\|The mesh generated by this mode is not suitable for self-consistent calculations. Please set {{TAG\|ICHARG}} {{=}} 11 to avoid updating the density.}}
	Build the {{FILE\|KPOINTS}} based on this template		Build the {{FILE\|KPOINTS}} based on this template

← Older revision		Revision as of 07:01, 19 July 2022
Line 396:		Line 396:

	Band-structure calculations using hybrid functionals are a little bit more complicated. A detailed step-by-step instruction to obtain those is given [[Band-structure calculation using hybrid functionals\|here]].		Band-structure calculations using hybrid functionals are a little bit more complicated. A detailed step-by-step instruction to obtain those is given [[Band-structure calculation using hybrid functionals\|here]].

	{{NB\|warning\|The mesh generated by this mode is not suitable for self-consistent calculations. Please set {{TAG\|ICHARG}} {{=}} 11 to avoid updating the density.}}		{{NB\|warning\|The mesh generated by this mode is not suitable for self-consistent calculations. Please set {{TAG\|ICHARG}} {{=}} 11 to avoid updating the density.}}
	Build the {{FILE\|KPOINTS}} based on this template		Build the {{FILE\|KPOINTS}} based on this template