KPOINTS - Revision history

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
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	* 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
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	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

Karsai: /* Band-structure calculations */

2022-07-19T07:01:00Z

Band-structure calculations

← Older revision		Revision as of 07:01, 19 July 2022
Line 394:		Line 394:
	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.}}
	Build the {{FILE\|KPOINTS}} based on this template		Build the {{FILE\|KPOINTS}} based on this template

Huebsch: /* Related tags and sections */

2022-05-05T09:33:18Z

Related tags and sections

← Older revision		Revision as of 09:33, 5 May 2022
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	== Related tags and sections ==		== Related tags and sections ==
	{{TAG\|KSPACING}}, {{FILE\|KPOINTS_OPT}}		{{TAG\|KSPACING}}, {{FILE\|KPOINTS_OPT}}, {{FILE\|IBZKPT}}

	== References ==		== References ==
	<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]]

Huebsch at 16:36, 27 April 2022

2022-04-27T16:36:23Z

← Older revision		Revision as of 16:36, 27 April 2022
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	40 ! number of points per line		40 ! number of points per line
	line mode		line mode
	~~reciprocal~~		fractional
	0 0 0 Γ		0 0 0 Γ
	0.5 0.5 0 X		0.5 0.5 0 X
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	== References ==		== References ==
	<references/>		<references/>

	~~----~~
	~~[[The_VASP_Manual\|Contents]]~~

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

Huebsch: Huebsch moved page Construction:KPOINTS to KPOINTS without leaving a redirect

2022-04-27T16:31:37Z

Huebsch moved page Construction:KPOINTS to KPOINTS without leaving a redirect

← Older revision	Revision as of 16:31, 27 April 2022
(No difference)

← 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