ISPIN - Revision history

Allahyari at 14:20, 1 June 2026

2026-06-01T14:20:00Z

← Older revision		Revision as of 14:20, 1 June 2026
Line 3:		Line 3:
	Description: {{TAG\|ISPIN}} specifies whether a calculation is performed with or without spin polarization.		Description: {{TAG\|ISPIN}} specifies whether a calculation is performed with or without spin polarization.
	----		----
	In spin-polarized calculations, VASP treats spin-up and spin-down electrons separately. This is ~~important~~ for magnetic systems~~, where the two spin channels can have different occupations and energies. For~~ nonmagnetic systems~~, spin polarization~~ is ~~often~~ unnecessary and ~~a non-spin-polarized calculation is sufficient~~.		In spin-polarized calculations, VASP treats spin-up and spin-down electrons separately, allowing each spin channel to develop a different charge density and occupation. This is essential for magnetic systems; for nonmagnetic systems it is generally unnecessary and increases computational cost.

	*{{TAG\|ISPIN}}=1: non-spin-polarized ~~calculations are performed~~. ~~The spin~~-up and spin-down electrons ~~are treated as identical~~.		*{{TAG\|ISPIN}}=1: VASP performs a non-spin-polarized calculation. Spin-up and spin-down electrons share a single charge density.

	*{{TAG\|ISPIN}}=2: spin-polarized collinear ~~calculations are performed~~. ~~The spin~~-up and spin-down electrons are treated separately.		*{{TAG\|ISPIN}}=2: VASP performs a spin-polarized collinear calculation. Spin-up and spin-down electrons are treated separately.

	Spin-polarized calculations are commonly used for magnetic materials such as Fe, Co, Ni, and magnetic oxides. To initialize magnetic moments on atoms, combine {{TAG\|ISPIN}}=2 with {{TAG\|MAGMOM}}.		Spin-polarized calculations are commonly used for magnetic materials such as Fe, Co, Ni, and magnetic oxides. To initialize magnetic moments on atoms, combine {{TAG\|ISPIN}}=2 with {{TAG\|MAGMOM}}.

	~~<syntaxhighlight lang="text">~~		ISPIN = 2
	ISPIN = 2		MAGMOM = 25.0 2-5.0
	MAGMOM = 25.0 2-5.0
	~~</syntaxhighlight>~~

	This example initializes two atoms with positive magnetic moments and two atoms with negative magnetic moments, which may be useful for antiferromagnetic calculations.		This example initializes two atoms with positive magnetic moments and two atoms with negative magnetic moments, which may be useful for antiferromagnetic calculations.

	{{NB\|~~important~~\|For noncollinear calculations {{TAG\|ISPIN}} is ignored. In VASP 6.5.0, the calculation exits with an error ~~message~~ if {{TAG\|ISPIN}}{{=}}2 and {{TAG\|MAGMOM}} are used together with {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}		{{NB\|mind\|For noncollinear calculations, {{TAG\|ISPIN}} is ignored; use {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE. instead.\|:}}

			{{NB\|mind\|Since VASP 6.5.0, the calculation exits with an error if {{TAG\|ISPIN}}{{=}}2 and {{TAG\|MAGMOM}} are used together with {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|:}}

	== Related tags and articles ==		== Related tags and articles ==
Line 24:		Line 24:
	{{TAG\|LNONCOLLINEAR}}		{{TAG\|LNONCOLLINEAR}}

	{{sc\|ISPIN\|~~Examples~~\|Examples that use this tag}}		{{sc\|ISPIN\|Howto\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Magnetism]]		[[Category:INCAR tag]][[Category:Magnetism]]

Allahyari at 10:11, 29 May 2026

2026-05-29T10:11:25Z

← Older revision		Revision as of 10:11, 29 May 2026
Line 2:		Line 2:

	Description: {{TAG\|ISPIN}} specifies whether a calculation is performed with or without spin polarization.		Description: {{TAG\|ISPIN}} specifies whether a calculation is performed with or without spin polarization.
			----
	In spin-polarized calculations, VASP treats spin-up and spin-down electrons separately. This is important for magnetic systems, where the two spin channels can have different occupations and energies. For nonmagnetic systems, spin polarization is often unnecessary and a non-spin-polarized calculation is sufficient.		In spin-polarized calculations, VASP treats spin-up and spin-down electrons separately. This is important for magnetic systems, where the two spin channels can have different occupations and energies. For nonmagnetic systems, spin polarization is often unnecessary and a non-spin-polarized calculation is sufficient.

Allahyari: Adding more details for spin polarization calculations

2026-05-28T11:03:22Z

Adding more details for spin polarization calculations

← Older revision		Revision as of 11:03, 28 May 2026
Line 1:		Line 1:
	{{TAGDEF\|ISPIN\|1 {{!}} 2\|1}}		{{TAGDEF\|ISPIN\|1 {{!}} 2\|1}}

	Description: {{TAG\|ISPIN}} specifies spin polarization.		Description: {{TAG\|ISPIN}} specifies whether a calculation is performed with or without spin polarization.
	~~----~~
	*{{TAG\|ISPIN}}=1: non-spin-polarized calculations are performed.
	*{{TAG\|ISPIN}}=2: spin-polarized calculations (collinear) are performed.

	~~By combining~~ {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} ~~collinear magnetism can~~ be ~~studied~~.		In spin-polarized calculations, VASP treats spin-up and spin-down electrons separately. This is important for magnetic systems, where the two spin channels can have different occupations and energies. For nonmagnetic systems, spin polarization is often unnecessary and a non-spin-polarized calculation is sufficient.
	{{NB\|important\| For noncollinear calculations {{TAG\|ISPIN}} is ignored. In VASP 6.5.0, the calculation ~~will exit~~ with an error message if {{TAG\|ISPIN}}{{=}}2 and {{TAG\|MAGMOM}} is used ~~in combination~~ with ~~the~~ {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}
			*{{TAG\|ISPIN}}=1: non-spin-polarized calculations are performed. The spin-up and spin-down electrons are treated as identical.

			*{{TAG\|ISPIN}}=2: spin-polarized collinear calculations are performed. The spin-up and spin-down electrons are treated separately.

			Spin-polarized calculations are commonly used for magnetic materials such as Fe, Co, Ni, and magnetic oxides. To initialize magnetic moments on atoms, combine {{TAG\|ISPIN}}=2 with {{TAG\|MAGMOM}}.

			<syntaxhighlight lang="text">
			ISPIN = 2
			MAGMOM = 25.0 2-5.0
			</syntaxhighlight>

			This example initializes two atoms with positive magnetic moments and two atoms with negative magnetic moments, which may be useful for antiferromagnetic calculations.

			{{NB\|important\|For noncollinear calculations {{TAG\|ISPIN}} is ignored. In VASP 6.5.0, the calculation exits with an error message if {{TAG\|ISPIN}}{{=}}2 and {{TAG\|MAGMOM}} are used together with {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|MAGMOM}}		{{TAG\|MAGMOM}}
			{{TAG\|LNONCOLLINEAR}}

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

	[[Category:INCAR tag]][[Category:Magnetism]]		[[Category:INCAR tag]][[Category:Magnetism]]

Hampel at 12:52, 15 January 2025

2025-01-15T12:52:55Z

← Older revision		Revision as of 12:52, 15 January 2025
Line 7:		Line 7:

	By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.		By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.
	{{NB\|important\| For noncollinear calculations~~, {{TAG\|ISPIN}}{{=}}1 should be used.~~ {{TAG\|ISPIN}}~~{{=}}2 performs collinear calculations, which~~ is ~~incompatible with noncollinear~~. In VASP 6.5.0, the calculation will exit with an error message if {{TAG\|ISPIN}}{{=}}2 is used in combination with the {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}		{{NB\|important\| For noncollinear calculations {{TAG\|ISPIN}} is ignored. In VASP 6.5.0, the calculation will exit with an error message if {{TAG\|ISPIN}}{{=}}2 and {{TAG\|MAGMOM}} is used in combination with the {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}

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

Csheldon at 12:08, 15 January 2025

2025-01-15T12:08:50Z

← Older revision		Revision as of 12:08, 15 January 2025
Line 7:		Line 7:

	By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.		By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.
	{{NB\|important\| For noncollinear calculations, {{TAG\|ISPIN}}{{=}}1 should be used. {{TAG\|ISPIN}}{{=}}2 performs collinear calculations, which is incompatible with noncollinear. In VASP 6.5.0, the calculation will ~~crash~~ if {{TAG\|ISPIN}}{{=}}2 is used in combination with the {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}		{{NB\|important\| For noncollinear calculations, {{TAG\|ISPIN}}{{=}}1 should be used. {{TAG\|ISPIN}}{{=}}2 performs collinear calculations, which is incompatible with noncollinear. In VASP 6.5.0, the calculation will exit with an error message if {{TAG\|ISPIN}}{{=}}2 is used in combination with the {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}

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

Csheldon at 10:48, 10 January 2025

2025-01-10T10:48:48Z

← Older revision		Revision as of 10:48, 10 January 2025
Line 7:		Line 7:

	By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.		By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.
	{{NB\|important\| For noncollinear calculations, {{TAG\|ISPIN}}{{=}}1 should be used. {{TAG\|ISPIN}}{{=}}2 performs collinear calculations, which noncollinear ~~make redundant~~. In VASP 6.5.0, the calculation will crash if {{TAG\|ISPIN}}{{=}}2 is used in combination with the {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}		{{NB\|important\| For noncollinear calculations, {{TAG\|ISPIN}}{{=}}1 should be used. {{TAG\|ISPIN}}{{=}}2 performs collinear calculations, which is incompatible with noncollinear. In VASP 6.5.0, the calculation will crash if {{TAG\|ISPIN}}{{=}}2 is used in combination with the {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}

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

Csheldon at 09:36, 9 January 2025

2025-01-09T09:36:00Z

← Older revision		Revision as of 09:36, 9 January 2025
Line 7:		Line 7:

	By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.		By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.

	{{NB\|important\| For noncollinear calculations, {{TAG\|ISPIN}}{{=}}1 should be used. {{TAG\|ISPIN}}{{=}}2 performs collinear calculations, which noncollinear make redundant. In VASP 6.5.0, the calculation will crash if {{TAG\|ISPIN}}{{=}}2 is used in combination with the {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}		{{NB\|important\| For noncollinear calculations, {{TAG\|ISPIN}}{{=}}1 should be used. {{TAG\|ISPIN}}{{=}}2 performs collinear calculations, which noncollinear make redundant. In VASP 6.5.0, the calculation will crash if {{TAG\|ISPIN}}{{=}}2 is used in combination with the {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}


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

Csheldon at 09:34, 9 January 2025

2025-01-09T09:34:28Z

← Older revision		Revision as of 09:34, 9 January 2025
Line 8:		Line 8:
	By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.		By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.

	{{NB\|important\| For noncollinear calculations, {{TAG\|ISPIN}}=1 should be used. {{TAG\|ISPIN}}=2 performs collinear calculations, which noncollinear make redundant. In VASP 6.5.0, the calculation will crash if {{TAG\|ISPIN}}=2 is used in combination with the {{TAG\|LNONCOLLINEAR}}=.TRUE.\|}}		{{NB\|important\| For noncollinear calculations, {{TAG\|ISPIN}}{{=}}1 should be used. {{TAG\|ISPIN}}{{=}}2 performs collinear calculations, which noncollinear make redundant. In VASP 6.5.0, the calculation will crash if {{TAG\|ISPIN}}{{=}}2 is used in combination with the {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}

Csheldon at 09:25, 9 January 2025

2025-01-09T09:25:35Z

← Older revision		Revision as of 09:25, 9 January 2025
Line 7:		Line 7:

	By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.		By combining {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} collinear magnetism can be studied.

			{{NB\|important\| For noncollinear calculations, {{TAG\|ISPIN}}=1 should be used. {{TAG\|ISPIN}}=2 performs collinear calculations, which noncollinear make redundant. In VASP 6.5.0, the calculation will crash if {{TAG\|ISPIN}}=2 is used in combination with the {{TAG\|LNONCOLLINEAR}}=.TRUE.\|}}


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

Huebsch at 09:23, 17 October 2024

2024-10-17T09:23:08Z

← Older revision		Revision as of 09:23, 17 October 2024
Line 12:		Line 12:

	{{sc\|ISPIN\|Examples\|Examples that use this tag}}		{{sc\|ISPIN\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:INCAR tag~~]][[Category:Electronic minimization~~]][[Category:Magnetism]]		[[Category:INCAR tag]][[Category:Magnetism]]

← Older revision		Revision as of 11:03, 28 May 2026
Line 1:		Line 1:
	{{TAGDEF\|ISPIN\|1 {{!}} 2\|1}}		{{TAGDEF\|ISPIN\|1 {{!}} 2\|1}}

	Description: {{TAG\|ISPIN}} specifies spin polarization.		Description: {{TAG\|ISPIN}} specifies whether a calculation is performed with or without spin polarization.
	~~----~~
	*{{TAG\|ISPIN}}=1: non-spin-polarized calculations are performed.
	*{{TAG\|ISPIN}}=2: spin-polarized calculations (collinear) are performed.

	~~By combining~~ {{TAG\|ISPIN}} with {{TAG\|MAGMOM}} ~~collinear magnetism can~~ be ~~studied~~.		In spin-polarized calculations, VASP treats spin-up and spin-down electrons separately. This is important for magnetic systems, where the two spin channels can have different occupations and energies. For nonmagnetic systems, spin polarization is often unnecessary and a non-spin-polarized calculation is sufficient.
	{{NB\|important\| For noncollinear calculations {{TAG\|ISPIN}} is ignored. In VASP 6.5.0, the calculation ~~will exit~~ with an error message if {{TAG\|ISPIN}}{{=}}2 and {{TAG\|MAGMOM}} is used ~~in combination~~ with ~~the~~ {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}
			*{{TAG\|ISPIN}}=1: non-spin-polarized calculations are performed. The spin-up and spin-down electrons are treated as identical.

			*{{TAG\|ISPIN}}=2: spin-polarized collinear calculations are performed. The spin-up and spin-down electrons are treated separately.

			Spin-polarized calculations are commonly used for magnetic materials such as Fe, Co, Ni, and magnetic oxides. To initialize magnetic moments on atoms, combine {{TAG\|ISPIN}}=2 with {{TAG\|MAGMOM}}.

			<syntaxhighlight lang="text">
			ISPIN = 2
			MAGMOM = 25.0 2-5.0
			</syntaxhighlight>

			This example initializes two atoms with positive magnetic moments and two atoms with negative magnetic moments, which may be useful for antiferromagnetic calculations.

			{{NB\|important\|For noncollinear calculations {{TAG\|ISPIN}} is ignored. In VASP 6.5.0, the calculation exits with an error message if {{TAG\|ISPIN}}{{=}}2 and {{TAG\|MAGMOM}} are used together with {{TAG\|LNONCOLLINEAR}}{{=}}.TRUE.\|}}

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|MAGMOM}}		{{TAG\|MAGMOM}}
			{{TAG\|LNONCOLLINEAR}}

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

	[[Category:INCAR tag]][[Category:Magnetism]]		[[Category:INCAR tag]][[Category:Magnetism]]