NiO GGA: Difference between revisions

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.

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

Used INCAR Tags

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

Download

nio_gga.tgz

To the list of examples or to the main page

@@ Line 52: / Line 52: @@
 .5 1.5 1.5
 </pre>
+== Used INCAR Tags ==
+{{AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|LORBIT}}, {{TAG|LREAL}}, {{TAG|MAGMOM}}, {{TAG|NELMIN}}, {{TAG|SYSTEM}}
 == Download ==
 [http://www.vasp.at/vasp-workshop/examples/nio_gga.tgz nio_gga.tgz]
 ----
 [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]