NiO GGA: Difference between revisions

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.

INCAR

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

KPOINTS

k-points
 0
gamma
 4  4  4 
 0  0  0

POSCAR

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

@@ Line 1: / Line 1: @@
-*INCAR
+''<u>Exercise :</u>'' Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS.
-<pre>
-NiO LSDA AFM
-  SYSTEM   = "NiO"
-Electronic minimization
-  ENCUT    = 300
-  EDIFF    = 1E-4
-  LORBIT   = 11
-  LREAL = .False.
-  ISTART   = 0
-  NELMIN = 6
-DOS
-  ISMEAR   = -5
-Magnetism
-  ISPIN    = 2
-  MAGMOM   = 2.0 -2.0 2*0
-Mixer
+*{{TAG|INCAR}}
-  AMIX     = 0.2
+ NiO GGA AFM
-  BMIX     = 0.00001
+   {{TAGBL|SYSTEM}}   = "NiO"
-  AMIX_MAG = 0.8
-  BMIX_MAG = 0.00001
+ Electronic minimization
-</pre>
+   {{TAGBL|ENCUT}}    = 450
+   {{TAGBL|EDIFF}}    = 1E-5
+   {{TAGBL|LORBIT}}   = 11
+   {{TAGBL|LREAL}}    = .False.
+   {{TAGBL|ISTART}}   = 0
+   {{TAGBL|NELMIN}}   = 6
+ DOS
+   {{TAGBL|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
-*KPOINTS
+*{{TAG|KPOINTS}}
 <pre>
 k-points
@@ Line 35: / Line 36: @@
 </pre>
-*POSCAR
+*{{TAG|POSCAR}}
 <pre>
 NiO
@@ Line 51: / Line 52: @@
 == 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]]