NiO GGA

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Revision as of 16:00, 24 August 2016 by Xavier (talk | contribs) (Created page with "*INCAR <pre> NiO LSDA AFM SYSTEM = "NiO" Electronic minimization ENCUT = 300 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS I...")
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  • INCAR
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
  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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