Spin-orbit coupling in a Ni monolayer

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Task

Spin-orbit coupling (SOC) in a freestanding Ni monolayer.

Input

POSCAR

fcc Ni 100 surface
 3.53
   .50000   .50000   .00000
  -.50000   .50000   .00000
   .00000   .00000  5.00000
  1
Cartesian
   .00000   .00000   .00000

INCAR

SYSTEM        = Ni (100) monolayer
ISTART        = 0
ENCUT         = 270.00
LNONCOLLINEAR = .TRUE.
MAGMOM        = 0.0 0.0 1.0
VOSKOWN       = 1
LSORBIT       = .TRUE.
    
LMAXMIX       = 4
  • Initialization of moment along z-direction (out of plane) (MAGMOM = 0.0 0.0 1.0).
  • Spin-orbit interaction switched on (LSORBIT=.TRUE.).
  • For the second calculation, switch to in-plane magnetization by setting MAGMOM = 1.0 0.0 0.0 in the INCAR file.

KPOINTS

k-points
 0
Monkhorst-Pack
9 9 1
0 0 0

Calculation

Download

4_4_SOI_Ni.tgz

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