NiO GGA: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
NiO GGA AFM | |||
NiO GGA AFM | {{TAGBL|SYSTEM}} = "NiO" | ||
Electronic minimization | |||
Electronic minimization | {{TAGBL|ENCUT}} = 450 | ||
{{TAGBL|EDIFF}} = 1E-5 | |||
{{TAGBL|LORBIT}} = 11 | |||
{{TAGBL|LREAL}} = .False. | |||
{{TAGBL|ISTART}} = 0 | |||
{{TAGBL|NELMIN}} = 6 | |||
DOS | |||
DOS | {{TAGBL|ISMEAR}} = -5 | ||
Magnetism | |||
Magnetism | {{TAGBL|ISPIN}} = 2 | ||
{{TAGBL|MAGMOM}} = 2.0 -2.0 2*0 # AFM order | |||
# {{TAGBL|MAGMOM}} = 2.0 2.0 2*0 # FM order | |||
Mixer | |||
Mixer | {{TAGBL|AMIX}} = 0.2 | ||
{{TAGBL|BMIX}} = 0.00001 | |||
{{TAGBL|AMIX_MAG}} = 0.8 | |||
{{TAGBL|BMIX_MAG}} = 0.00001 | |||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
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1.5 1.5 1.5 | 1.5 1.5 1.5 | ||
</pre> | </pre> | ||
== Download == | == Download == | ||
Revision as of 11:06, 15 March 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
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