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NiO

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Revision as of 11:31, 5 June 2012 by Mmars (talk | contribs) (Created page with 'Description: NiO, an antiferromagnet. ---- *INCAR <pre> SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR = -5 AMI…')
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Description: NiO, an antiferromagnet.


  • INCAR
SYSTEM   = NiO

ISTART   = 0

ISPIN    = 2
MAGMOM   = 2.0 -2.0 2*0 

ENMAX    = 250.0
EDIFF    = 1E-3

ISMEAR   = -5

AMIX     = 0.2
BMIX     = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001

LORBIT   = 11
  • KPOINTS
k-points
 0
gamma
 4  4  4 
 0  0  0
  • POSCAR
AFM  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

4_2_NiO.tgz


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