Determining the Magnetic Anisotropy: Difference between revisions

Revision as of 12:50, 26 February 2017

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 = Accurate, LREAL = .False.) collinear calculation (using the vasp-std script) in the ground state has to be done. Next, the Spin-Orbit Coupling (LSORBIT = .True. ; using the vasp-ncl script) is took into account non-self-consistently (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 here. For the 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-tag in the Cartesian frame. The Magnetocrystalline Anisotropy Energy is calculated by orientating the spins in different directions and the following equation : E_MAE = E_[uvw] - E_min, with E_min the energy of the most stable spin orientation.

More details are available in the SAXIS and LSORBIT pages.

Exercise : 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 self-consistent approach.

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.
  # 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.
  LORBMOM = T

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

Used INCAR Tags

AMIX, AMIX_MAG, BMIX, BMIX_MAG, EDIFF, ENCUT, GGA_COMPAT, I_CONSTRAINED_M, ICHARG, ISMEAR,ISPIN, ISYM, LAMBDA, LCHARG, LDAU, LDAUJ, LDAUL, LDAUPRINT, LDAUTYPE, LDAUU, LMAXMIX, LORBIT, LREAL, LSORBIT, LWAVE, M_CONSTR, MAGMOM, NBANDS, NELMIN, PREC, RWIGS, SAXIS, SYSTEM

Download

nio_noSOC.tgz

To the list of examples or to the main page

@@ Line 11: / Line 11: @@
 ----
-*INCAR
+*{{TAG|INCAR}}
 <pre>
 NiO MAE
@@ Line 59: / Line 59: @@
 </pre>
-*KPOINTS
+*{{TAG|KPOINTS}}
 <pre>
 k-points
@@ Line 68: / Line 68: @@
 </pre>
-*POSCAR
+*{{TAG|POSCAR}}
 <pre>
 NiO
@@ Line 83: / Line 83: @@
 </pre>
 ----
+== Used INCAR Tags ==
+{{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|GGA_COMPAT}}, {{TAG|I_CONSTRAINED_M}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}},{{TAG|ISPIN}}, {{TAG|ISYM}}, {{TAG|LAMBDA}}, {{TAG|LCHARG}}, {{TAG|LDAU}}, {{TAG|LDAUJ}}, {{TAG|LDAUL}}, {{TAG|LDAUPRINT}}, {{TAG|LDAUTYPE}}, {{TAG|LDAUU}}, {{TAG|LMAXMIX}}, {{TAG|LORBIT}}, {{TAG|LREAL}}, {{TAG|LSORBIT}}, {{TAG|LWAVE}}, {{TAG|M_CONSTR}}, {{TAG|MAGMOM}}, {{TAG|NBANDS}}, {{TAG|NELMIN}}, {{TAG|PREC}}, {{TAG|RWIGS}}, {{TAG|SAXIS}}, {{TAG|SYSTEM}}
 == Download ==
 [http://www.vasp.at/vasp-workshop/examples/nio_noSOC.tgz nio_noSOC.tgz]
 ----
 [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]