LBERRY - Revision history

Liebetreu at 14:26, 14 October 2025

2025-10-14T14:26:11Z

← Older revision		Revision as of 14:26, 14 October 2025
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	IGPAR = 1\|2\|3		IGPAR = 1\|2\|3
	{{TAG\|IGPAR}} tag specifies the socalled parallel or <math>\~~bold~~{G}_{\parallel}</math> direction in the integration over the reciprocal space unit cell.		{{TAG\|IGPAR}} tag specifies the socalled parallel or <math>\mathbf{G}_{\parallel}</math> direction in the integration over the reciprocal space unit cell.

	NPPSTR = number of points on the strings in the IGPAR direction		NPPSTR = number of points on the strings in the IGPAR direction
	{{TAG\|NPPSTR}} specifies the number of k-points on the strings <math>\~~bold~~{k}_{j} = \~~bold~~{k}_{\perp} + j\~~bold~~{G}_{\parallel}/\mathrm{NPPSTR} </math> (with <math> j=0,..,\mathrm{NPPSTR}-1</math>).		{{TAG\|NPPSTR}} specifies the number of k-points on the strings <math>\mathbf{k}_{j} = \mathbf{k}_{\perp} + j\mathbf{G}_{\parallel}/\mathrm{NPPSTR} </math> (with <math> j=0,..,\mathrm{NPPSTR}-1</math>).

	DIPOL = center of cell (fractional coordinates)		DIPOL = center of cell (fractional coordinates)
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	Calculation 2:		Calculation 2:
	To calculate the electronic contribution to the polarization, along the reciprocal lattice vector <math>\~~bold~~{G}_{1}</math> (i.e. <math> \~~bold~~{P} \cdot \~~bold~~{G}_{1} </math>), add the following lines to the {{TAG\|INCAR}} file:		To calculate the electronic contribution to the polarization, along the reciprocal lattice vector <math>\mathbf{G}_{1}</math> (i.e. <math> \mathbf{P} \cdot \mathbf{G}_{1} </math>), add the following lines to the {{TAG\|INCAR}} file:
	LBERRY = .TRUE.		LBERRY = .TRUE.
	IGPAR = 1		IGPAR = 1
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	Calculations 3 and 4:		Calculations 3 and 4:
	The procedure mentioned under Calculation 2 now has to be repeated with {{TAG\|IGPAR}}=2 and {{TAG\|IGPAR}}=3 (again using the charge density obtained from Calculation 1), to obtain the contributions to the electronic polarization along <math>\~~bold~~{G}_2</math> and <math>\~~bold~~{G}_{3}</math>, respectively.		The procedure mentioned under Calculation 2 now has to be repeated with {{TAG\|IGPAR}}=2 and {{TAG\|IGPAR}}=3 (again using the charge density obtained from Calculation 1), to obtain the contributions to the electronic polarization along <math>\mathbf{G}_2</math> and <math>\mathbf{G}_{3}</math>, respectively.

Karsai: /* References */

2022-07-19T07:51:37Z

References

← Older revision		Revision as of 07:51, 19 July 2022
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	----		----

	[[Category:INCAR tag]][[Category:Dielectric ~~Properties~~]][[Category:Berry phases]][[Category:Howto]]		[[Category:INCAR tag]][[Category:Linear response]][[Category:Dielectric properties]][[Category:Berry phases]][[Category:Howto]]

Karsai: /* References */

2022-04-08T14:26:59Z

References

← Older revision		Revision as of 14:26, 8 April 2022
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	<ref name="berrymmars">[Available online at http://cms.mpi.univie.ac.at/vasp/Welcome.html.]</ref>		<ref name="berrymmars">[Available online at http://cms.mpi.univie.ac.at/vasp/Welcome.html.]</ref>
	</references>		</references>

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

	[[Category:INCAR]][[Category:Dielectric Properties]][[Category:Berry phases]][[Category:Howto]]		[[Category:INCAR tag]][[Category:Dielectric Properties]][[Category:Berry phases]][[Category:Howto]]

Karsai: /* Related Tags and Sections */

2022-04-08T14:26:49Z

Related Tags and Sections

← Older revision		Revision as of 14:26, 8 April 2022
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	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==

	{{TAG\|IGPAR}}, {{TAG\|DIPOL}}, {{TAG\|NPPSTR}}, {{TAG\|LCALCPOL}}, {{TAG\|LCALCEPS}}, {{TAG\|LCALCEPS}}, {{TAG\|ICHARG}}, {{TAG\|ISPIN}}		{{TAG\|IGPAR}}, {{TAG\|DIPOL}}, {{TAG\|NPPSTR}}, {{TAG\|LCALCPOL}}, {{TAG\|LCALCEPS}}, {{TAG\|LCALCEPS}}, {{TAG\|ICHARG}}, {{TAG\|ISPIN}}

Karsai at 13:53, 8 March 2019

2019-03-08T13:53:29Z

← Older revision		Revision as of 13:53, 8 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Berry phases]]		[[Category:INCAR]][[Category:Dielectric Properties]][[Category:Berry phases]][[Category:Howto]]

Karsai: /* References */

2019-03-01T18:10:30Z

References

← Older revision		Revision as of 18:10, 1 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Berry ~~Phases~~]]		[[Category:INCAR]][[Category:Berry phases]]

Karsai: /* References */

2019-03-01T18:10:08Z

References

← Older revision		Revision as of 18:10, 1 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]][[Category:Berry Phases]]

Karsai: /* Related Tags and Sections */

2017-03-20T10:07:27Z

Related Tags and Sections

← Older revision		Revision as of 10:07, 20 March 2017
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	{{TAG\|IGPAR}}, {{TAG\|DIPOL}}, {{TAG\|NPPSTR}}, {{TAG\|LCALCPOL}}, {{TAG\|LCALCEPS}}, {{TAG\|LCALCEPS}}, {{TAG\|ICHARG}}, {{TAG\|ISPIN}}		{{TAG\|IGPAR}}, {{TAG\|DIPOL}}, {{TAG\|NPPSTR}}, {{TAG\|LCALCPOL}}, {{TAG\|LCALCEPS}}, {{TAG\|LCALCEPS}}, {{TAG\|ICHARG}}, {{TAG\|ISPIN}}

			{{sc\|LBERRY\|Examples\|Examples that use this tag}}

	== References ==		== References ==

Vaspmaster: /* Related Tags and Sections */

2017-01-18T15:45:46Z

Related Tags and Sections

← Older revision		Revision as of 15:45, 18 January 2017
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	== Related Tags and Sections ==		== Related Tags and Sections ==

	{{TAG\|IGPAR}}, {{TAG\|DIPOL}}, {{TAG\|NPPSTR}}, {{TAG\|LCALCPOL}}, {{TAG\|LCALCEPS}}, {{TAG\|LCALCEPS}}, {{ICHARG\|ISPIN}}		{{TAG\|IGPAR}}, {{TAG\|DIPOL}}, {{TAG\|NPPSTR}}, {{TAG\|LCALCPOL}}, {{TAG\|LCALCEPS}}, {{TAG\|LCALCEPS}}, {{TAG\|ICHARG}}, {{TAG\|ISPIN}}



	== References ==		== References ==

Karsai at 14:38, 16 January 2017

2017-01-16T14:38:24Z

← Older revision		Revision as of 14:38, 16 January 2017
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	N.B.(I) In the case of spinpolarized calculations ({{TAG\|ISPIN}}=2),the Berry phase of the orbitals is evaluated separately for each spin direction. This means a ''grep'' on "<math><\mathrm{r}> </math>" will yield two sets of <math> <\mathrm{r}>_{\mathrm{ev}} </math> and <math> <\mathrm{r}>_{\mathrm{bp}}</math> terms, which have to be added to oneanother to obtain the total electronic polarization of the system.		N.B.(I) In the case of spinpolarized calculations ({{TAG\|ISPIN}}=2),the Berry phase of the orbitals is evaluated separately for each spin direction. This means a ''grep'' on "<math><\mathrm{r}> </math>" will yield two sets of <math> <\mathrm{r}>_{\mathrm{ev}} </math> and <math> <\mathrm{r}>_{\mathrm{bp}}</math> terms, which have to be added to oneanother to obtain the total electronic polarization of the system.

	N.B.(II) One should take care of the fact that the calculated "Berry phase" term <math> <\mathrm{r}>_{\mathrm{bp}}</math> along <math>\mathbf{G}_{i}</math> is, in principle, obtained modulo a certain period, determined by the lattice vector <math> \mathbf{R}_{i} </math> (<math>\mathbf{R}_{i} \cdot \mathbf{G}_{i} = 2 \pi </math>), the spin multiplicity of the orbitals, the volume of the unit cell, the number of k-point in the "perpendicular" grid, and some aspects of the symmetry of the system. More information on this particular aspect of the Berry phase calculations can be found in references <ref name="berryformalism1"/><ref name="berryformalism2"/><ref name="berryformalism3"/><ref name="berryformalism4"/><ref name="berryformalism5~~"/><ref name="berryultrasoft~~"/><ref name="berrymmars"/>.		N.B.(II) One should take care of the fact that the calculated "Berry phase" term <math> <\mathrm{r}>_{\mathrm{bp}}</math> along <math>\mathbf{G}_{i}</math> is, in principle, obtained modulo a certain period, determined by the lattice vector <math> \mathbf{R}_{i} </math> (<math>\mathbf{R}_{i} \cdot \mathbf{G}_{i} = 2 \pi </math>), the spin multiplicity of the orbitals, the volume of the unit cell, the number of k-point in the "perpendicular" grid, and some aspects of the symmetry of the system. More information on this particular aspect of the Berry phase calculations can be found in references <ref name="berryformalism1"/><ref name="berryformalism2"/><ref name="berryformalism3"/><ref name="berryformalism4"/><ref name="berryformalism5"/><ref name="berrymmars"/>.