NiO LSDA+U: Difference between revisions
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*INCAR | *INCAR | ||
<pre> | <pre> | ||
SYSTEM = NiO | |||
ISTART = 0 | |||
ISPIN = 2 | |||
MAGMOM = 2.0 -2.0 2*0 | |||
ENMAX = 250.0 | |||
EDIFF = 1E-3 | |||
ISMEAR = -5 | |||
AMIX = 0.2 | |||
LDAU = .TRUE. | BMIX = 0.00001 | ||
AMIX_MAG = 0.8 | |||
BMIX_MAG = 0.00001 | |||
LORBIT = 11 | |||
LDAU = .TRUE. | |||
LDAUTYPE = 2 | |||
LDAUL = 2 -1 | |||
LDAUU = 8.00 0.00 | |||
LDAUJ = 0.95 0.00 | |||
LDAUPRINT = 2 | |||
LMAXMIX = 4 ! Important: mix paw occupancies up to L=4 | |||
</pre> | </pre> | ||
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*POSCAR | *POSCAR | ||
<pre> | <pre> | ||
NiO | AFM NiO | ||
4.17 | 4.17 | ||
1.0 0.5 0.5 | 1.0 0.5 0.5 | ||
Revision as of 15:47, 24 August 2016
Description: antiferromagnetic NiO in the LSDA+U (Dudarev's approach).
- INCAR
SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR = -5 AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 LORBIT = 11 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 8.00 0.00 LDAUJ = 0.95 0.00 LDAUPRINT = 2 LMAXMIX = 4 ! Important: mix paw occupancies up to L=4
- KPOINTS
k-points 0 gamma 4 4 4 0 0 0
- POSCAR
AFM 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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