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

Revision as of 14:11, 17 May 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.

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

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 1: / Line 1: @@
 {{Template:Magnetism}}
-Description: Spin-orbit coupling (SOC) in a freestanding Fe monolayer.
+== Task ==
+Spin-orbit coupling (SOC) in a freestanding Fe monolayer.
+== Input ==
+=== {{TAG|POSCAR}} ===
+<pre>
+fcc Fe 100 surface
+.45
+   .50000   .50000   .00000
+  -.50000   .50000   .00000
+   .00000   .00000  5.00000
+Cartesian
+   .00000   .00000   .00000
+</pre>
+=== {{TAG|INCAR}} ===
-----
-*{{TAG|INCAR}}
   {{TAGBL|SYSTEM}}        = Fe (100) monolayer
   {{TAGBL|ISTART}}        = 0
@@ Line 15: / Line 31: @@
   {{TAGBL|LMAXMIX}}       = 4
-*{{TAG|KPOINTS}}
+=== {{TAG|KPOINTS}} ===
 <pre>
 k-points
@@ Line 24: / Line 40: @@
 </pre>
-*{{TAG|POSCAR}}
+== Calculation ==
-<pre>
-fcc Fe 100 surface
-.45
-   .50000   .50000   .00000
-  -.50000   .50000   .00000
-   .00000   .00000  5.00000
-Cartesian
-   .00000   .00000   .00000
-</pre>
 == Download ==