Determining the Magnetic Anisotropy: Difference between revisions
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Description: Magnetocrystalline Anisotropy Energy | Description: Magnetocrystalline Anisotropy Energy | ||
The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according different directions. First of all, an accurate ([[PREC|PREC]] = Accurate, [[LREAL|LREAL]] = .False.) collinear calculation in the ground state has to be done because of the very low changes in measured energies (sometimes, it could be about the micro-eV). After that, the Spin-Orbit Coupling is took into account non-self-consistently ([[ICHARG|ICHARG]] = 11). | |||
---- | ---- | ||
*INCAR | *INCAR | ||
<pre> | <pre> | ||
NiO | NiO MAE | ||
SYSTEM = "NiO" | SYSTEM = "NiO" | ||
Electronic minimization | Electronic minimization | ||
PREC = Accurate | |||
ENCUT = 450 | ENCUT = 450 | ||
EDIFF = 1E-7 | EDIFF = 1E-7 | ||
LORBIT = 11 | LORBIT = 11 | ||
LREAL = .False. | LREAL = .False. | ||
ISYM = -1 | ISYM = -1 | ||
NELMIN = 6 | NELMIN = 6 | ||
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# LCHARG = .FALSE. | # LCHARG = .FALSE. | ||
# LWAVE = .FALSE. | # LWAVE = .FALSE. | ||
# NBANDS = | # NBANDS = 52 | ||
# GGA_COMPAT = .FALSE. | # GGA_COMPAT = .FALSE. | ||
| Line 26: | Line 28: | ||
Magnetism | Magnetism | ||
ISPIN = 2 | ISPIN = 2 | ||
MAGMOM = 0 0 2 0 0 -2 6*0 # | MAGMOM = 2.0 -2.0 2*0.0 | ||
# MAGMOM = 0 0 2 0 0 -2 6*0 # Including Spin-orbit | |||
# LSORBIT = .True. | # LSORBIT = .True. | ||
# LNONCOLLINEAR = .True. | # LNONCOLLINEAR = .True. | ||
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</pre> | </pre> | ||
---- | ---- | ||
Firstly, a collinear calculation has to be done. The magnetic anisotropy is determined non-self-consistently by rotating all spins according to a defined direction | Firstly, a collinear calculation has to be done. The magnetic anisotropy is determined non-self-consistently by rotating all spins according to a defined direction [uvw]. 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. | ||
== Download == | == Download == | ||
Revision as of 13:38, 25 August 2016
Description: Magnetocrystalline Anisotropy Energy
The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according different directions. First of all, an accurate (PREC = Accurate, LREAL = .False.) collinear calculation in the ground state has to be done because of the very low changes in measured energies (sometimes, it could be about the micro-eV). After that, the Spin-Orbit Coupling is took into account non-self-consistently (ICHARG = 11).
- INCAR
NiO MAE SYSTEM = "NiO" Electronic minimization PREC = Accurate ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 # ICHARG = 11 # LCHARG = .FALSE. # LWAVE = .FALSE. # NBANDS = 52 # GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 # MAGMOM = 0 0 2 0 0 -2 6*0 # Including Spin-orbit # LSORBIT = .True. # LNONCOLLINEAR = .True. # SAXIS = 1 0 0 # Quantization axis used to rotate all spins in a direction defined in the (O,x,y,z) Cartesian frame Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4
- KPOINTS
k-points 0 gamma 4 4 4 0 0 0
- POSCAR
NiO 4.17 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 2 2 Cartesian 0.0 0.0 0.0 1.0 1.0 1.0 0.5 0.5 0.5 1.5 1.5 1.5
Firstly, a collinear calculation has to be done. The magnetic anisotropy is determined non-self-consistently by rotating all spins according to a defined direction [uvw]. The Magnetocrystalline Anisotropy Energy is calculated by orientating the spins in different directions and the following equation : EMAE = E[uvw] - Emin, with Emin the energy of the most stable spin orientation.
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