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
Calculation
- The total magnetic moment should be 0 in the OSZICAR file:
DAV: 13 -0.267936242334E+02 0.12794E-03 -0.12638E-04 552 0.298E-01 0.169E-02 DAV: 14 -0.267936352231E+02 -0.10990E-04 -0.21775E-05 520 0.107E-01 1 F= -.26793635E+02 E0= -.26793635E+02 d E =0.000000E+00 mag= 0.0000
- The partial and integrated magnetic moments within the PAW spheres are given in the OUTCAR file:
magnetization (x) # of ion s p d tot ---------------------------------------- 1 -0.012 -0.014 1.245 1.219 2 0.012 0.014 -1.242 -1.216 3 0.000 -0.001 0.000 -0.001 4 0.000 -0.001 0.000 -0.001 ----------------------------------------------- tot 0.000 -0.003 0.003 0.000
- The example total DOS and the partial l-decomposed DOS for the d orbitals of Ni should look like the following:
