NiO GGA: Difference between revisions

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   LREAL    = .False.
   LREAL    = .False.
   ISTART  = 0
   ISTART  = 0
   NELMIN = 6
   NELMIN = 6


DOS
DOS

Revision as of 16:08, 24 August 2016

  • INCAR
NiO GGA 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
  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

Ni111clean_400eV.tgz


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