NiO GGA: Difference between revisions
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''<u>Exercise :</u>'' Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS. | ''<u>Exercise :</u>'' Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS. | ||
*INCAR | *{{TAG|INCAR}} | ||
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NiO GGA AFM | NiO GGA AFM | ||
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*KPOINTS | *{{TAG|KPOINTS}} | ||
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k-points | k-points | ||
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*POSCAR | *{{TAG|POSCAR}} | ||
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NiO | NiO | ||
Revision as of 16:12, 27 February 2017
Exercise : Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS.
NiO GGA AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -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
k-points 0 gamma 4 4 4 0 0 0
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
Used INCAR Tags
AMIX, AMIX_MAG, BMIX, BMIX_MAG, EDIFF, ENCUT, ISMEAR, ISPIN, ISTART, LORBIT, LREAL, MAGMOM, NELMIN, SYSTEM
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