Determining the Magnetic Anisotropy - Revision history

Ftran at 08:48, 11 April 2023

2023-04-11T08:48:08Z

← Older revision		Revision as of 08:48, 11 April 2023
Line 57:		Line 57:
	{{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 11:52, 4 February 2021

2021-02-04T11:52:45Z

← Older revision		Revision as of 11:52, 4 February 2021
Line 9:		Line 9:
	with <math>E_0</math> the energy of the most stable spin orientation.		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.

	~~Without constraining the magnetic moments the SCF cycle might converge to the lowest energy configuration <math>E_0</math>.~~
	It might be necessary to force the different magnetic moment alignments with a constrained magnetic moments calculation to obtain the different total energies and then compute MAE. A tutorial on [[constraining the local magnetic moments]] is available.
	~~More information in the following variables [[I_CONSTRAINED_M]], [[LAMBDA]], [[M_CONSTR]] and [[RWIGS]].~~


	''<u>Exercise :</u>'' Determine the Magnetocrystalline Anisotropy Energy of NiO in a non self-consistent approach by orientating the spins along the following path : (2,2,2) --> (2,2,1) --> (2,2,0) --> ... --> (2,2,-6). Compare to the [[Including_the_Spin-Orbit_Coupling\|self-consistent approach]].		''<u>Exercise :</u>'' Determine the Magnetocrystalline Anisotropy Energy of NiO in a non self-consistent approach by orientating the spins along the following path : (2,2,2) --> (2,2,1) --> (2,2,0) --> ... --> (2,2,-6). Compare to the [[Including_the_Spin-Orbit_Coupling\|self-consistent approach]].

Miranda.henrique at 09:09, 4 February 2021

2021-02-04T09:09:38Z

← Older revision		Revision as of 09:09, 4 February 2021
Line 61:		Line 61:
	{{TAGBL\|LDAUL}} = 2 -1		{{TAGBL\|LDAUL}} = 2 -1
	{{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}} = 2
	{{TAGBL\|LMAXMIX}} = 4		{{TAGBL\|LMAXMIX}} = 4


	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}

Miranda.henrique at 08:48, 4 February 2021

2021-02-04T08:48:18Z

← Older revision		Revision as of 08:48, 4 February 2021
Line 11:		Line 11:

	Without constraining the magnetic moments the SCF cycle might converge to the lowest energy configuration <math>E_0</math>.		Without constraining the magnetic moments the SCF cycle might converge to the lowest energy configuration <math>E_0</math>.
	It might be necessary to force the different magnetic moment alignments with a constrained magnetic moments calculation to obtain the different total energies and then compute MAE.		It might be necessary to force the different magnetic moment alignments with a constrained magnetic moments calculation to obtain the different total energies and then compute MAE. A tutorial on [[constraining the local magnetic moments]] is available.
	More information in [[I_CONSTRAINED_M]], [[LAMBDA]], [[M_CONSTR]] and [[RWIGS]].		More information in the following variables [[I_CONSTRAINED_M]], [[LAMBDA]], [[M_CONSTR]] and [[RWIGS]].

Miranda.henrique at 08:39, 4 February 2021

2021-02-04T08:39:36Z

← Older revision		Revision as of 08:39, 4 February 2021
Line 37:		Line 37:
	# {{TAGBL\|GGA_COMPAT}} = .FALSE.		# {{TAGBL\|GGA_COMPAT}} = .FALSE.

	DOS		DOS
	{{TAGBL\|ISMEAR}} = -5		{{TAGBL\|ISMEAR}} = -5

	Magnetism		Magnetism
	{{TAGBL\|ISPIN}} = 2		{{TAGBL\|ISPIN}} = 2
Line 46:		Line 46:
	# {{TAGBL\|LSORBIT}} = .True.		# {{TAGBL\|LSORBIT}} = .True.
	# {{TAGBL\|SAXIS}} = 1 0 0 # Quantization axis used to rotate all spins in a direction defined in the (O,x,y,z) Cartesian frame		# {{TAGBL\|SAXIS}} = 1 0 0 # Quantization axis used to rotate all spins in a direction defined in the (O,x,y,z) Cartesian frame

	Orbital mom.		Orbital mom.
	{{TAGBL\|LORBMOM}} = T		{{TAGBL\|LORBMOM}} = T

	Mixer		Mixer
	{{TAGBL\|AMIX}} = 0.2		{{TAGBL\|AMIX}} = 0.2
Line 55:		Line 55:
	{{TAGBL\|AMIX_MAG}} = 0.8		{{TAGBL\|AMIX_MAG}} = 0.8
	{{TAGBL\|BMIX_MAG}} = 0.00001		{{TAGBL\|BMIX_MAG}} = 0.00001

	GGA+U		GGA+U
	{{TAGBL\|LDAU}} = .TRUE.		{{TAGBL\|LDAU}} = .TRUE.

Miranda.henrique at 08:30, 4 February 2021

2021-02-04T08:30:23Z

← Older revision		Revision as of 08:30, 4 February 2021
Line 3:		Line 3:
	The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. First of all, an accurate ([[PREC\|PREC]] = Accurate, [[LREAL\|LREAL]] = .False.) collinear calculation (using the <tt>vasp_std</tt> version) in the ground state has to be done. Next, the spin-orbit coupling ([[LSORBIT\|LSORBIT]] = .True. using the <tt>vasp_ncl</tt> version) is taken into account non-self-consistently ([[ICHARG\|ICHARG]] = 11) for several spin orientations. In most cases, the changes in energies are very low (sometimes around micro-eV). The number of bands for the has to be doubled compared to the collinear run.		The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. First of all, an accurate ([[PREC\|PREC]] = Accurate, [[LREAL\|LREAL]] = .False.) collinear calculation (using the <tt>vasp_std</tt> version) in the ground state has to be done. Next, the spin-orbit coupling ([[LSORBIT\|LSORBIT]] = .True. using the <tt>vasp_ncl</tt> version) is taken into account non-self-consistently ([[ICHARG\|ICHARG]] = 11) for several spin orientations. In most cases, the changes in energies are very low (sometimes around micro-eV). The number of bands for the has to be doubled compared to the collinear run.

	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 ~~[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.~~		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.

			Without constraining the magnetic moments the SCF cycle might converge to the lowest energy configuration <math>E_0</math>.
			It might be necessary to force the different magnetic moment alignments with a constrained magnetic moments calculation to obtain the different total energies and then compute MAE.
			More information in [[I_CONSTRAINED_M]], [[LAMBDA]], [[M_CONSTR]] and [[RWIGS]].


	''<u>Exercise :</u>'' Determine the Magnetocrystalline Anisotropy Energy of NiO in a non self-consistent approach by orientating the spins along the following path : (2,2,2) --> (2,2,1) --> (2,2,0) --> ... --> (2,2,-6). Compare to the [[Including_the_Spin-Orbit_Coupling\|self-consistent approach]].		''<u>Exercise :</u>'' Determine the Magnetocrystalline Anisotropy Energy of NiO in a non self-consistent approach by orientating the spins along the following path : (2,2,2) --> (2,2,1) --> (2,2,0) --> ... --> (2,2,-6). Compare to the [[Including_the_Spin-Orbit_Coupling\|self-consistent approach]].

Miranda.henrique at 08:18, 4 February 2021

2021-02-04T08:18:05Z

← Older revision		Revision as of 08:18, 4 February 2021
Line 1:		Line 1:
	Description: Magnetocrystalline Anisotropy Energy determined non-self-consistently		Description: Magnetocrystalline Anisotropy Energy determined non-self-consistently

	The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. First of all, an accurate ([[PREC\|PREC]] = Accurate, [[LREAL\|LREAL]] = .False.) collinear calculation (using the vasp_std version) in the ground state has to be done. Next, the spin-orbit coupling ([[LSORBIT\|LSORBIT]] = .True. using the vasp_ncl version) is taken into account non-self-consistently ([[ICHARG\|ICHARG]] = 11) for several spin orientations. In most cases, the changes in energies are very low (sometimes around micro-eV). The number of bands for the has to be doubled compared to the collinear run.		The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. First of all, an accurate ([[PREC\|PREC]] = Accurate, [[LREAL\|LREAL]] = .False.) collinear calculation (using the <tt>vasp_std</tt> version) in the ground state has to be done. Next, the spin-orbit coupling ([[LSORBIT\|LSORBIT]] = .True. using the <tt>vasp_ncl</tt> version) is taken into account non-self-consistently ([[ICHARG\|ICHARG]] = 11) for several spin orientations. In most cases, the changes in energies are very low (sometimes around micro-eV). The number of bands for the has to be doubled compared to the collinear run.

	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 [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.		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 [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.

Miranda.henrique at 08:06, 4 February 2021

2021-02-04T08:06:33Z

← Older revision		Revision as of 08:06, 4 February 2021
Line 1:		Line 1:
	Description: Magnetocrystalline Anisotropy Energy determined non-self-consistently		Description: Magnetocrystalline Anisotropy Energy determined non-self-consistently

	The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. First of all, an accurate ([[PREC\|PREC]] = Accurate, [[LREAL\|LREAL]] = .False.) collinear calculation (using the ~~vasp-std script~~) in the ground state has to be done. Next, the ~~Spin~~-~~Orbit Coupling~~ ([[LSORBIT\|LSORBIT]] = .True. ; using the ~~vasp-ncl script~~) is taken into account non-self-consistently ([[ICHARG\|ICHARG]] = 11) for several spin orientations. In most of cases, the changes in energies are very low (sometimes~~, it could be about the~~ micro-eV). The number of bands has to be ~~twice~~ compared to a collinear run).		The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. First of all, an accurate ([[PREC\|PREC]] = Accurate, [[LREAL\|LREAL]] = .False.) collinear calculation (using the vasp_std version) in the ground state has to be done. Next, the spin-orbit coupling ([[LSORBIT\|LSORBIT]] = .True. using the vasp_ncl version) is taken into account non-self-consistently ([[ICHARG\|ICHARG]] = 11) for several spin orientations. In most cases, the changes in energies are very low (sometimes around micro-eV). The number of bands for the has to be doubled compared to the collinear run.

	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 [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.		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 [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.

Miranda.henrique at 07:13, 18 August 2020

2020-08-18T07:13:07Z

← Older revision		Revision as of 07:13, 18 August 2020
Line 3:		Line 3:
	The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. First of all, an accurate ([[PREC\|PREC]] = Accurate, [[LREAL\|LREAL]] = .False.) collinear calculation (using the vasp-std script) in the ground state has to be done. Next, the Spin-Orbit Coupling ([[LSORBIT\|LSORBIT]] = .True. ; using the vasp-ncl script) is taken into account non-self-consistently ([[ICHARG\|ICHARG]] = 11) for several spin orientations. In most of cases, the changes in energies are very low (sometimes, it could be about the micro-eV). The number of bands has to be twice compared to a collinear run).		The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. First of all, an accurate ([[PREC\|PREC]] = Accurate, [[LREAL\|LREAL]] = .False.) collinear calculation (using the vasp-std script) in the ground state has to be done. Next, the Spin-Orbit Coupling ([[LSORBIT\|LSORBIT]] = .True. ; using the vasp-ncl script) is taken into account non-self-consistently ([[ICHARG\|ICHARG]] = 11) for several spin orientations. In most of cases, the changes in energies are very low (sometimes, it could be about the micro-eV). The number of bands has to be twice compared to a collinear run).

	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.		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 [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.

Miranda.henrique at 07:12, 18 August 2020

2020-08-18T07:12:40Z

← Older revision		Revision as of 07:12, 18 August 2020
Line 1:		Line 1:
	Description: Magnetocrystalline Anisotropy Energy determined non-self-consistently		Description: Magnetocrystalline Anisotropy Energy determined non-self-consistently

	The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. First of all, an accurate ([[PREC\|PREC]] = Accurate, [[LREAL\|LREAL]] = .False.) collinear calculation (using the vasp-std script) in the ground state has to be done. Next, the Spin-Orbit Coupling ([[LSORBIT\|LSORBIT]] = .True. ; using the vasp-ncl script) is ~~took~~ into account non-self-consistently ([[ICHARG\|ICHARG]] = 11) for several spin orientations. In most of cases, the changes in energies are very low (sometimes, it could be about the micro-eV). The number of bands has to be twice compared to a collinear run).		The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. First of all, an accurate ([[PREC\|PREC]] = Accurate, [[LREAL\|LREAL]] = .False.) collinear calculation (using the vasp-std script) in the ground state has to be done. Next, the Spin-Orbit Coupling ([[LSORBIT\|LSORBIT]] = .True. ; using the vasp-ncl script) is taken into account non-self-consistently ([[ICHARG\|ICHARG]] = 11) for several spin orientations. In most of cases, the changes in energies are very low (sometimes, it could be about the micro-eV). The number of bands has to be twice compared to a collinear run).

	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.		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.

← Older revision		Revision as of 08:48, 11 April 2023
Line 57:		Line 57:
	{{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

← Older revision		Revision as of 09:09, 4 February 2021
Line 61:		Line 61:
	{{TAGBL\|LDAUL}} = 2 -1		{{TAGBL\|LDAUL}} = 2 -1
	{{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}} = 2
	{{TAGBL\|LMAXMIX}} = 4		{{TAGBL\|LMAXMIX}} = 4


	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}

← Older revision		Revision as of 08:39, 4 February 2021
Line 37:		Line 37:
	# {{TAGBL\|GGA_COMPAT}} = .FALSE.		# {{TAGBL\|GGA_COMPAT}} = .FALSE.

	DOS		DOS
	{{TAGBL\|ISMEAR}} = -5		{{TAGBL\|ISMEAR}} = -5

	Magnetism		Magnetism
	{{TAGBL\|ISPIN}} = 2		{{TAGBL\|ISPIN}} = 2
Line 46:		Line 46:
	# {{TAGBL\|LSORBIT}} = .True.		# {{TAGBL\|LSORBIT}} = .True.
	# {{TAGBL\|SAXIS}} = 1 0 0 # Quantization axis used to rotate all spins in a direction defined in the (O,x,y,z) Cartesian frame		# {{TAGBL\|SAXIS}} = 1 0 0 # Quantization axis used to rotate all spins in a direction defined in the (O,x,y,z) Cartesian frame

	Orbital mom.		Orbital mom.
	{{TAGBL\|LORBMOM}} = T		{{TAGBL\|LORBMOM}} = T

	Mixer		Mixer
	{{TAGBL\|AMIX}} = 0.2		{{TAGBL\|AMIX}} = 0.2
Line 55:		Line 55:
	{{TAGBL\|AMIX_MAG}} = 0.8		{{TAGBL\|AMIX_MAG}} = 0.8
	{{TAGBL\|BMIX_MAG}} = 0.00001		{{TAGBL\|BMIX_MAG}} = 0.00001

	GGA+U		GGA+U
	{{TAGBL\|LDAU}} = .TRUE.		{{TAGBL\|LDAU}} = .TRUE.