Spin-orbit coupling in a Fe monolayer: Difference between revisions

Revision as of 12:36, 13 June 2017

Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer >constraining local magnetic moments > List of tutorials

Task

Spin-orbit coupling (SOC) in a freestanding Fe monolayer. This example is carried out in total analogy to Spin-orbit coupling in a Ni monolayer.

Input

POSCAR

fcc Fe 100 surface
 3.45
   .50000   .50000   .00000
  -.50000   .50000   .00000
   .00000   .00000  5.00000
  1
Cartesian
   .00000   .00000   .00000

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

For the second calculation, switch to in-plane magnetiztion by setting MAGMOM= 3.0 0.0 0.0.

KPOINTS

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

Calculation

Download

4_4_SOI_Fe.tgz

To the list of examples or to the main page

@@ Line 30: / Line 30: @@
   {{TAGBL|LMAXMIX}}       = 4
+*For the second calculation, switch to in-plane magnetiztion by setting {{TAG|MAGMOM}}= 3.0 0.0 0.0.
 === {{TAG|KPOINTS}} ===