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Spin-orbit coupling in a Fe monolayer

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Description: Spin-orbit coupling (SOC) in a freestanding Fe monolayer.


  • INCAR
SYSTEM        = Fe (100) monolayer
ISTART        = 0
ENCUT         = 270.00
LNONCOLLINEAR = .TRUE.
MAGMOM        = 0.0 0.0 3.0
VOSKOWN       = 1
LSORBIT       = .TRUE.

LMAXMIX       = 4
  • KPOINTS
k-points
 0
Monkhorst-Pack
9 9 1
0 0 0
  • POSCAR
fcc Fe 100 surface
 3.45
   .50000   .50000   .00000
  -.50000   .50000   .00000
   .00000   .00000  5.00000
  1
Cartesian
   .00000   .00000   .00000

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4_4_SOI_Fe.tgz


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