Including the Spin-Orbit Coupling - Revision history

Ftran at 08:48, 11 April 2023

2023-04-11T08:48:22Z

← Older revision		Revision as of 08:48, 11 April 2023
Line 50:		Line 50:
	{{TAGBL\|LDAUU}} = 5.00 0.00		{{TAGBL\|LDAUU}} = 5.00 0.00
	{{TAGBL\|LDAUJ}} = 0.00 0.00		{{TAGBL\|LDAUJ}} = 0.00 0.00
	{{TAGBL\|LDAUPRINT}} = 2		{{TAGBL\|LDAUPRINT}} = 1
	{{TAGBL\|LMAXMIX}} = 4		{{TAGBL\|LMAXMIX}} = 4

Miranda.henrique at 17:43, 8 February 2021

2021-02-08T17:43:03Z

← Older revision		Revision as of 17:43, 8 February 2021
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	Description: Spin-Orbit Coupling (SOC) included self-consistently		Description: Spin-Orbit Coupling (SOC) included self-consistently

	The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. To modify the orientation of the spins in the crystal, we consider the second approach described ~~in the~~ [[SAXIS\|~~SAXIS~~]] ~~page~~. For the [[MAGMOM\|MAGMOM]]-tag, the total local magnetic moment is written according to the z direction (necessarily, the x and y-directions are equal to 0). The spin orientation ~~[uvw]~~ is defined by the [[SAXIS\|SAXIS]]-tag in the Cartesian frame. The Magnetocrystalline Anisotropy Energy is calculated by orientating the spins in different directions and the following equation ~~: E<sub>MAE</sub> = E<sub>[uvw]</sub> - E<sub>min</sub>, with E<sub>min</sub> the energy of the most stable spin orientation.~~		The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. To modify the orientation of the spins in the crystal, we consider the second approach described [[SAXIS\|here]]. For the [[MAGMOM\|MAGMOM]]-tag, the total local magnetic moment is written according to the z-direction (necessarily, the x and y-directions are equal to 0). The spin orientation <math>(u,v,w)</math> is defined by the [[SAXIS\|SAXIS]]-tag in the Cartesian frame. The Magnetocrystalline Anisotropy Energy is calculated by orientating the spins in different directions and the following equation

			::<math>E_{\text{MAE}} = E_{(u,v,w)} - E_0</math>

			with <math>E_0</math> the energy of the most stable spin orientation.

	More details are available in the [[SAXIS\|SAXIS]] and [[LSORBIT\|LSORBIT]] pages.		More details are available in the [[SAXIS\|SAXIS]] and [[LSORBIT\|LSORBIT]] pages.

Karsai: /* Download */

2019-11-14T13:47:55Z

Download

← Older revision		Revision as of 13:47, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~nio_SOC.tgz nio_SOC.tgz]		[[Media:nio_SOC.tgz\| nio_SOC.tgz]]
	----		----
	~~[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]~~

	[[Category:Examples]]		[[Category:Examples]]

Karsai at 10:21, 20 September 2018

2018-09-20T10:21:59Z

← Older revision		Revision as of 10:21, 20 September 2018
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	Description: Spin-Orbit Coupling (SOC) included self-consistently		Description: Spin-Orbit Coupling (SOC) included self-consistently

	The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. To modify the orientation of the spins in the crystal, we consider the second approach ~~describes~~ in the [[SAXIS\|SAXIS]] page. For the [[MAGMOM\|MAGMOM]]-tag, the total local magnetic moment is written according to the z direction (necessarily, the x and y-directions are equal to 0). The spin orientation [uvw] is defined by the [[SAXIS\|SAXIS]]-tag in the Cartesian frame. The Magnetocrystalline Anisotropy Energy is calculated by orientating the spins in different directions and the following equation : E<sub>MAE</sub> = E<sub>[uvw]</sub> - E<sub>min</sub>, with E<sub>min</sub> the energy of the most stable spin orientation.		The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. To modify the orientation of the spins in the crystal, we consider the second approach described in the [[SAXIS\|SAXIS]] page. For the [[MAGMOM\|MAGMOM]]-tag, the total local magnetic moment is written according to the z direction (necessarily, the x and y-directions are equal to 0). The spin orientation [uvw] is defined by the [[SAXIS\|SAXIS]]-tag in the Cartesian frame. The Magnetocrystalline Anisotropy Energy is calculated by orientating the spins in different directions and the following equation : E<sub>MAE</sub> = E<sub>[uvw]</sub> - E<sub>min</sub>, with E<sub>min</sub> the energy of the most stable spin orientation.

Karsai at 10:50, 15 March 2017

2017-03-15T10:50:56Z

← Older revision		Revision as of 10:50, 15 March 2017
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	----		----
	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	~~<pre>~~		NiO GGA+U SOC
	NiO GGA+U SOC		{{TAGBL\|SYSTEM}} = "NiO"
	SYSTEM = "NiO"
			Electronic minimization
	Electronic minimization		{{TAGBL\|ENCUT}} = 450
	ENCUT = 450		{{TAGBL\|EDIFF}} = 1E-7
	EDIFF = 1E-7		{{TAGBL\|LORBIT}} = 11
	LORBIT = 11		{{TAGBL\|LREAL}} = .False.
	LREAL = .False.		{{TAGBL\|ISTART}} = 0
	ISTART = 0		{{TAGBL\|ISYM}} = -1
	ISYM = -1		{{TAGBL\|NELMIN}} = 6
	NELMIN = 6		{{TAGBL\|LSORBIT}} = .True.
	LSORBIT = .True.		{{TAGBL\|LWAVE}} = .False.
	LWAVE = .False.		{{TAGBL\|LCHARG}} = .False.
	LCHARG = .False.
			DOS
	DOS		{{TAGBL\|ISMEAR}} = -5
	ISMEAR = -5
			Magnetism
	Magnetism		{{TAGBL\|ISPIN}} = 2
	ISPIN = 2		{{TAGBL\|MAGMOM}} = 0 0 2 0 0 -2 6*0
	MAGMOM = 0 0 2 0 0 -2 6*0		{{TAGBL\|SAXIS}} = 2 2 2
	SAXIS = 2 2 2
			Orbital Moment
	Orbital Moment		{{TAGBL\|LORBMOM}} = T
	LORBMOM = T
			Mixer
	Mixer		{{TAGBL\|AMIX}} = 0.2
	AMIX = 0.2		{{TAGBL\|BMIX}} = 0.00001
	BMIX = 0.00001		{{TAGBL\|AMIX_MAG}} = 0.8
	AMIX_MAG = 0.8		{{TAGBL\|BMIX_MAG}} = 0.00001
	BMIX_MAG = 0.00001
			GGA+U
	GGA+U		{{TAGBL\|LDAU}} = .TRUE.
	LDAU = .TRUE.		{{TAGBL\|LDAUTYPE}} = 2
	LDAUTYPE = 2		{{TAGBL\|LDAUL}} = 2 -1
	LDAUL = 2 -1		{{TAGBL\|LDAUU}} = 5.00 0.00
	LDAUU = 5.00 0.00		{{TAGBL\|LDAUJ}} = 0.00 0.00
	LDAUJ = 0.00 0.00		{{TAGBL\|LDAUPRINT}} = 2
	LDAUPRINT = 2		{{TAGBL\|LMAXMIX}} = 4
	LMAXMIX = 4
	~~</pre>~~

	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}
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	1.5 1.5 1.5		1.5 1.5 1.5
	</pre>		</pre>

	~~== Used INCAR Tags ==~~
	{{TAG\|AMIX}}, {{TAG\|AMIX_MAG}}, {{TAG\|BMIX}}, {{TAG\|BMIX_MAG}}, {{TAG\|EDIFF}}, {{TAG\|ENCUT}}, {{TAG\|ISMEAR}}, {{TAG\|ISPIN}}, {{TAG\|ISTART}}, {{TAG\|ISYM}}, {{TAG\|LCHARG}}, {{TAG\|LDAU}}, {{TAG\|LDAUJ}}, {{TAG\|LDAUL}}, {{TAG\|LDAUPRINT}}, {{TAG\|LDAUTYPE}}, {{TAG\|LDAUU}}, {{TAG\|LMAXMIX}}, {{TAG\|LORBIT}}, {{TAG\|LORBMOM}}, {{TAG\|LREAL}}, {{TAG\|LSORBIT}}, {{TAG\|LWAVE}}, {{TAG\|MAGMOM}}, {{TAG\|NELMIN}}, {{TAG\|SAXIS}}, {{TAG\|SYSTEM}}

	== Download ==		== Download ==

Karsai at 14:48, 27 February 2017

2017-02-27T14:48:30Z

← Older revision		Revision as of 14:48, 27 February 2017
Line 8:		Line 8:
	''<u>Exercise :</u>'' Determine the total magnetic moment by adding the orbital moment of the Ni atoms. Calculate the Magnetocrystalline Anisotropy Energy of NiO by orientating the spins along the following path : (2,2,2) --> (2,2,1) --> (2,2,0) --> ... --> (2,2,-6). Identify the most stable spin orientation according to this path.		''<u>Exercise :</u>'' Determine the total magnetic moment by adding the orbital moment of the Ni atoms. Calculate the Magnetocrystalline Anisotropy Energy of NiO by orientating the spins along the following path : (2,2,2) --> (2,2,1) --> (2,2,0) --> ... --> (2,2,-6). Identify the most stable spin orientation according to this path.
	----		----
	*INCAR		*{{TAG\|INCAR}}
	<pre>		<pre>
	NiO GGA+U SOC		NiO GGA+U SOC
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	</pre>		</pre>

	*KPOINTS		*{{TAG\|KPOINTS}}
	<pre>		<pre>
	k-points		k-points
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	</pre>		</pre>

	*POSCAR		*{{TAG\|POSCAR}}
	<pre>		<pre>
	NiO		NiO
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	1.5 1.5 1.5		1.5 1.5 1.5
	</pre>		</pre>

			== Used INCAR Tags ==
			{{TAG\|AMIX}}, {{TAG\|AMIX_MAG}}, {{TAG\|BMIX}}, {{TAG\|BMIX_MAG}}, {{TAG\|EDIFF}}, {{TAG\|ENCUT}}, {{TAG\|ISMEAR}}, {{TAG\|ISPIN}}, {{TAG\|ISTART}}, {{TAG\|ISYM}}, {{TAG\|LCHARG}}, {{TAG\|LDAU}}, {{TAG\|LDAUJ}}, {{TAG\|LDAUL}}, {{TAG\|LDAUPRINT}}, {{TAG\|LDAUTYPE}}, {{TAG\|LDAUU}}, {{TAG\|LMAXMIX}}, {{TAG\|LORBIT}}, {{TAG\|LORBMOM}}, {{TAG\|LREAL}}, {{TAG\|LSORBIT}}, {{TAG\|LWAVE}}, {{TAG\|MAGMOM}}, {{TAG\|NELMIN}}, {{TAG\|SAXIS}}, {{TAG\|SYSTEM}}

	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/nio_SOC.tgz nio_SOC.tgz]		[http://www.vasp.at/vasp-workshop/examples/nio_SOC.tgz nio_SOC.tgz]

	----		----
	[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

	[[Category:Examples]]		[[Category:Examples]]

Xavier at 14:59, 4 September 2016

2016-09-04T14:59:34Z

← Older revision		Revision as of 14:59, 4 September 2016
Line 15:		Line 15:
	Electronic minimization		Electronic minimization
	ENCUT = 450		ENCUT = 450
	EDIFF = 1E-5		EDIFF = 1E-7
	LORBIT = 11		LORBIT = 11
	LREAL = .False.		LREAL = .False.

Vaspmaster: /* Download */

2016-09-01T09:11:21Z

Download

← Older revision		Revision as of 09:11, 1 September 2016
Line 77:		Line 77:

	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/~~NiO_magnetism~~.tgz ~~NiO_magnetism~~.tgz]		[http://www.vasp.at/vasp-workshop/examples/nio_SOC.tgz nio_SOC.tgz]

	----		----

Vaspmaster at 08:59, 1 September 2016

2016-09-01T08:59:45Z

← Older revision		Revision as of 08:59, 1 September 2016
Line 76:		Line 76:
	</pre>		</pre>

			== Download ==
			[http://www.vasp.at/vasp-workshop/examples/NiO_magnetism.tgz NiO_magnetism.tgz]

	----		----

Xavier at 23:43, 31 August 2016

2016-08-31T23:43:29Z

← Older revision		Revision as of 23:43, 31 August 2016
Line 1:		Line 1:
	Description: Spin-Orbit Coupling (SOC) included self-consistently		Description: Spin-Orbit Coupling (SOC) included self-consistently

	The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. To modify the orientation of the spins in the crystal, we consider the second approach describes [[SAXIS\|~~here~~]]. For the [[MAGMOM\|MAGMOM]]-tag, the total local magnetic moment is written according to the z direction (necessarily, the x and y-directions are equal to 0). The spin orientation [uvw] is defined by the [[SAXIS\|SAXIS]]-tag in the Cartesian frame. The Magnetocrystalline Anisotropy Energy is calculated by orientating the spins in different directions and the following equation : E<sub>MAE</sub> = E<sub>[uvw]</sub> - E<sub>min</sub>, with E<sub>min</sub> the energy of the most stable spin orientation.		The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. To modify the orientation of the spins in the crystal, we consider the second approach describes in the [[SAXIS\|SAXIS]] page. For the [[MAGMOM\|MAGMOM]]-tag, the total local magnetic moment is written according to the z direction (necessarily, the x and y-directions are equal to 0). The spin orientation [uvw] is defined by the [[SAXIS\|SAXIS]]-tag in the Cartesian frame. The Magnetocrystalline Anisotropy Energy is calculated by orientating the spins in different directions and the following equation : E<sub>MAE</sub> = E<sub>[uvw]</sub> - E<sub>min</sub>, with E<sub>min</sub> the energy of the most stable spin orientation.

← Older revision		Revision as of 08:48, 11 April 2023
Line 50:		Line 50:
	{{TAGBL\|LDAUU}} = 5.00 0.00		{{TAGBL\|LDAUU}} = 5.00 0.00
	{{TAGBL\|LDAUJ}} = 0.00 0.00		{{TAGBL\|LDAUJ}} = 0.00 0.00
	{{TAGBL\|LDAUPRINT}} = 2		{{TAGBL\|LDAUPRINT}} = 1
	{{TAGBL\|LMAXMIX}} = 4		{{TAGBL\|LMAXMIX}} = 4