Including the Spin-Orbit Coupling: Difference between revisions
(Created page with "Description: Spin-Orbit Coupling (SOC) included in the AFM NiO in the GGA+U (Dudarev's approach). ---- *INCAR <pre> NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization...") |
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Electronic minimization | Electronic minimization | ||
ENCUT | ENCUT = 300 | ||
EDIFF | EDIFF = 1E-6 | ||
LORBIT | LORBIT = 11 | ||
LREAL | LREAL = .False. | ||
ISTART | ISTART = 0 | ||
ISYM | ISYM = -1 | ||
NELMIN | NELMIN = 6 | ||
LSORBIT = .True. | LSORBIT = .True. | ||
LNONCOLLINEAR = .True. | LNONCOLLINEAR = .True. | ||
Revision as of 16:22, 24 August 2016
Description: Spin-Orbit Coupling (SOC) included in the AFM NiO in the GGA+U (Dudarev's approach).
- INCAR
NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 300 EDIFF = 1E-6 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LNONCOLLINEAR = .True. DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2 0 0 2 0 0 6*0 Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 8.00 0.00 LDAUJ = 0.95 0.00 LDAUPRINT = 2 LMAXMIX = 4
- KPOINTS
k-points 0 gamma 4 4 4 0 0 0
- POSCAR
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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