NiO: Difference between revisions

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Description: NiO, an antiferromagnet.
Description: NiO, an antiferromagnet.



Revision as of 13:48, 17 May 2017

Description: NiO, an antiferromagnet.


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
k-points
 0
gamma
 4  4  4 
 0  0  0
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

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4_2_NiO.tgz


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