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  • NiO GGA
    -2.0 2*0 # AFM order # MAGMOM = 2.0 2.0 2*0 # FM order Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 KPOINTS k-points 0 gamma 4 4 4
    1 KB (142 words) - 14:09, 14 November 2019
  • NiO HSE06
    ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 Hybrid functional #LHFCALC = .TRUE
    1 KB (163 words) - 14:12, 14 November 2019
  • NiO
    = -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
    2 KB (350 words) - 14:08, 14 November 2019
  • NiO GGA+U
    ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE =
    2 KB (248 words) - 14:10, 14 November 2019
  • Constraining the local magnetic moments
    LAMBDA = 1 RWIGS = 1.30 0.70 Orbital moment LORBMOM = T Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE =
    2 KB (250 words) - 15:01, 14 November 2019
  • Estimation of J magnetic coupling
    0 -2.0 2*0 # AFM conf. # MAGMOM = 2*2.0 2*0 # FM conf. Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE =
    2 KB (297 words) - 13:22, 14 November 2019
  • Including the Spin-Orbit Coupling
    2 0 0 -2 6*0 SAXIS = 2 2 2 Orbital Moment LORBMOM = T Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE =
    2 KB (322 words) - 13:47, 14 November 2019
  • Constraining local magnetic moments
    VOSKOWN = 1 LORBIT = 11 ! mix slowly when increasing LAMBDA # AMIX = 0.1 # BMIX = 0.00001 # AMIX_MAG = 0.2 # BMIX_MAG = 0.00001 # I_CONSTRAINED_M = 1 # RWIGS
    5 KB (739 words) - 09:01, 14 November 2019
  • Determining the Magnetic Anisotropy
    the (O,x,y,z) Cartesian frame Orbital mom. LORBMOM = T Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE =
    3 KB (423 words) - 07:13, 18 August 2020
  • NiO LSDA+U
    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 LDAU = .TRUE. LDAUTYPE
    6 KB (1,250 words) - 08:58, 14 November 2019
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