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

Revision as of 11:35, 15 March 2017

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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@@ Line 3: / Line 3: @@
 ----
 *{{TAG|INCAR}}
-<pre>
+ {{TAGBL|SYSTEM}}        = Fe (100) monolayer
-SYSTEM        = Fe (100) monolayer
+ {{TAGBL|ISTART}}        = 0
-ISTART        = 0
+ {{TAGBL|ENCUT}}         = 270.00
-ENCUT         = 270.00
+ {{TAGBL|LNONCOLLINEAR}} = .TRUE.
-LNONCOLLINEAR = .TRUE.
+ {{TAGBL|MAGMOM}}        = 0.0 0.0 3.0
-MAGMOM        = 0.0 0.0 3.0
+ {{TAGBL|VOSKOWN}}       = 1
-VOSKOWN       = 1
+ {{TAGBL|LSORBIT}}       = .TRUE.
-LSORBIT       = .TRUE.
+ {{TAGBL|LMAXMIX}}       = 4
-LMAXMIX       = 4
-</pre>
 *{{TAG|KPOINTS}}
@@ Line 35: / Line 33: @@
     .00000   .00000   .00000
 </pre>
-== Used INCAR Tags ==
-{{TAG|ENCUT}}, {{TAG|ISTART}}, {{TAG|LMAXMIX}}, {{TAG|LNONCOLLINEAR}}, {{TAG|LSORBIT}}, {{TAG|MAGMOM}}, {{TAG|SYSTEM}}, {{TAG|VOSKOWN}}
 == Download ==