NiO GGA: Difference between revisions

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''<u>Exercise :</u>'' Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS.
''<u>Exercise :</u>'' Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS.


*INCAR
*{{TAG|INCAR}}
<pre>
<pre>
NiO GGA AFM
NiO GGA AFM
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</pre>
</pre>


*KPOINTS
*{{TAG|KPOINTS}}
<pre>
<pre>
k-points
k-points
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</pre>
</pre>


*POSCAR
*{{TAG|POSCAR}}
<pre>
<pre>
NiO
NiO

Revision as of 16:12, 27 February 2017

Exercise : Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS.

NiO GGA AFM
  SYSTEM   = "NiO"

Electronic minimization
  ENCUT    = 450
  EDIFF    = 1E-5
  LORBIT   = 11
  LREAL    = .False.
  ISTART   = 0
  NELMIN   = 6

DOS
  ISMEAR   = -5

Magnetism
  ISPIN    = 2
  MAGMOM   = 2.0 -2.0 2*0  # AFM order
  # MAGMOM   = 2.0 2.0 2*0 # FM order

Mixer
  AMIX     = 0.2
  BMIX     = 0.00001
  AMIX_MAG = 0.8
  BMIX_MAG = 0.00001 
k-points
 0
gamma
 4  4  4 
 0  0  0
NiO
 4.17
 1.0 0.5 0.5
 0.5 1.0 0.5
 0.5 0.5 1.0
 2 2
Cartesian
 0.0 0.0 0.0
 1.0 1.0 1.0
 0.5 0.5 0.5
 1.5 1.5 1.5

Used INCAR Tags

AMIX, AMIX_MAG, BMIX, BMIX_MAG, EDIFF, ENCUT, ISMEAR, ISPIN, ISTART, LORBIT, LREAL, MAGMOM, NELMIN, SYSTEM

Download

nio_gga.tgz


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