NiO GGA: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
''<u>Exercise :</u>'' Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS. | |||
*INCAR | *INCAR | ||
<pre> | <pre> | ||
| Line 7: | Line 9: | ||
PREC = Accurate | PREC = Accurate | ||
ENCUT = 450 | ENCUT = 450 | ||
EDIFF = 1E- | EDIFF = 1E-5 | ||
LORBIT = 11 | LORBIT = 11 | ||
LREAL = .False. | LREAL = .False. | ||
| Line 18: | Line 20: | ||
Magnetism | Magnetism | ||
ISPIN = 2 | ISPIN = 2 | ||
MAGMOM = 2.0 -2.0 2*0 | MAGMOM = 2.0 -2.0 2*0 # AFM order | ||
# MAGMOM = 2.0 2.0 2*0 # FM order | |||
Mixer | Mixer | ||
Revision as of 13:20, 28 August 2016
Exercise : Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS.
- INCAR
NiO GGA AFM SYSTEM = "NiO" Electronic minimization PREC = Accurate 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
- 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
Download
To the list of examples or to the main page