View source for Spin-orbit coupling in a Ni monolayer

{{Template:Magnetism}}

== Task ==

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

== Input ==

=== {{TAG|POSCAR}} ===
<pre>
fcc Ni 100 surface
 3.53
   .50000   .50000   .00000
  -.50000   .50000   .00000
   .00000   .00000  5.00000
  1
Cartesian
   .00000   .00000   .00000
</pre>

=== {{TAG|INCAR}} ===

 {{TAGBL|SYSTEM}}        = Ni (100) monolayer
 {{TAGBL|ISTART}}        = 0
 {{TAGBL|ENCUT}}         = 270.00
 {{TAGBL|LNONCOLLINEAR}} = .TRUE.
 {{TAGBL|MAGMOM}}        = 0.0 0.0 1.0
 {{TAGBL|VOSKOWN}}       = 1
 {{TAGBL|LSORBIT}}       = .TRUE.
     
 {{TAGBL|LMAXMIX}}       = 4

*Initialization of moment along z-direction (out of plane) ({{TAG|MAGMOM}} = 0.0 0.0 1.0).
*Spin-orbit interaction switched on ({{TAG|LSORBIT}}=''.TRUE.'').
*For the second calculation, switch to in-plane magnetization by setting {{TAG|MAGMOM}} = 1.0 0.0 0.0 in the {{TAG|INCAR}} file.

=== {{TAG|KPOINTS}} ===
<pre>
k-points
 0
Monkhorst-Pack
9 9 1
0 0 0
</pre>

== Calculation ==

*The sample output for the total energy using out of plane magnetization is given in the {{TAG|OSZICAR}} file:
 ...
 DAV:  20    -0.371322930070E+01    0.15852E-03   -0.11632E-03   636   0.235E-01    0.225E-02
 DAV:  21    -0.371323204989E+01   -0.27492E-05   -0.13047E-05   500   0.184E-02
    1 F= -.37132320E+01 E0= -.37139803E+01  d E =0.224478E-02  mag=  0.0000  0.0000  0.9035
*The sample output for the total energy using in plane magnetization looks like the following:
 ...
 DAV:  19    -0.371443443024E+01   -0.80757E-04   -0.35822E-03  1084   0.323E-01    0.119E-02
 DAV:  20    -0.371446032472E+01   -0.25894E-04   -0.42423E-05   916   0.263E-02
    1 F= -.37144603E+01 E0= -.37150300E+01  d E =0.170900E-02  mag=  0.9049  0.0000  0.0000

*From the energy difference of these calculations we see that the easy axis lies in plane:
<math>E_{\textrm{MAX}}=E(m_{\perp})-E(m_{\parallel})=1.2 \, \textrm{meV}</math>

== Download ==
[http://www.vasp.at/vasp-workshop/examples/4_4_SOI_Ni.tgz 4_4_SOI_Ni.tgz]
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