NiO

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Task

Calculation of NiO, an antiferromagnet.

Input

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

• AFM coupling: 4 atoms in the basis (instead of 2).

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

• Initial magnetic moments of 2μB (Ni) and 0μB (O).
• AMIX=0.2 and AMIX_MAG=0.8 (default), BMIX and BMIX_MAG practically zero, i.e. linear mixing.

KPOINTS

k-points
 0
gamma
 4  4  4 
 0  0  0

Download

4_2_NiO.tgz

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