NiO GGA: Difference between revisions

From VASP Wiki
No edit summary
 
(7 intermediate revisions by 3 users not shown)
Line 1: Line 1:
''<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>
NiO GGA AFM
NiO GGA AFM
  {{TAGBL|SYSTEM}}   = "NiO"
  SYSTEM  = "NiO"
   
 
Electronic minimization
Electronic minimization
  {{TAGBL|ENCUT}}   = 450
  ENCUT    = 450
  {{TAGBL|EDIFF}}   = 1E-5
  EDIFF    = 1E-5
  {{TAGBL|LORBIT}}   = 11
  LORBIT  = 11
  {{TAGBL|LREAL}}   = .False.
  LREAL    = .False.
  {{TAGBL|ISTART}}   = 0
  ISTART  = 0
  {{TAGBL|NELMIN}}   = 6
  NELMIN  = 6
   
 
DOS
DOS
  {{TAGBL|ISMEAR}}   = -5
  ISMEAR  = -5
   
Magnetism
  {{TAGBL|ISPIN}}    = 2
  {{TAGBL|MAGMOM}}  = 2.0 -2.0 2*0  # AFM order
  # {{TAGBL|MAGMOM}}  = 2.0 2.0 2*0 # FM order
   
Mixer
  {{TAGBL|AMIX}}    = 0.2
  {{TAGBL|BMIX}}    = 0.00001
  {{TAGBL|AMIX_MAG}} = 0.8
  {{TAGBL|BMIX_MAG}} = 0.00001


Magnetism
*{{TAG|KPOINTS}}
  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
</pre>
 
*KPOINTS
<pre>
<pre>
k-points
k-points
Line 38: Line 36:
</pre>
</pre>


*POSCAR
*{{TAG|POSCAR}}
<pre>
<pre>
NiO
NiO
Line 54: Line 52:


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/Ni111clean_400eV.tgz Ni111clean_400eV.tgz]
[[Media:nio_gga.tgz| nio_gga.tgz]]
 
----
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]


[[Category:Examples]]
[[Category:Examples]]

Latest revision as of 14:09, 14 November 2019

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

Download

nio_gga.tgz