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}} | ||
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 | |||
{{TAGBL|ISPIN}} = 2 | |||
{{TAGBL|MAGMOM}} = 2.0 -2.0 2*0 # AFM order | |||
# {{TAGBL|MAGMOM}} = 2.0 2.0 2*0 # FM order | |||
Mixer | |||
{{TAGBL|AMIX}} = 0.2 | |||
{{TAGBL|BMIX}} = 0.00001 | |||
{{TAGBL|AMIX_MAG}} = 0.8 | |||
{{TAGBL|BMIX_MAG}} = 0.00001 | |||
*{{TAG|KPOINTS}} | |||
*KPOINTS | |||
<pre> | <pre> | ||
k-points | k-points | ||
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</pre> | </pre> | ||
*POSCAR | *{{TAG|POSCAR}} | ||
<pre> | <pre> | ||
NiO | NiO | ||
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== Download == | == Download == | ||
[ | [[Media:nio_gga.tgz| nio_gga.tgz]] | ||
---- | ---- | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 14:09, 14 November 2019
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