NiO LSDA+U: Difference between revisions
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*INCAR | *INCAR | ||
<pre> | <pre> | ||
SYSTEM = NiO | NiO LSDA AFM | ||
SYSTEM = "NiO" | |||
ISTART = 0 | Electronic minimization | ||
ENCUT = 300 | |||
EDIFF = 1E-4 | |||
LORBIT = 11 | |||
LREAL = .False. | |||
ISTART = 0 | |||
NELMIN = 6 | |||
DOS | |||
ISMEAR = -5 | |||
Magnetism | |||
ISPIN = 2 | |||
MAGMOM = 2.0 -2.0 2*0 | |||
Mixer | |||
AMIX = 0.2 | |||
BMIX = 0.00001 | |||
AMIX_MAG = 0.8 | |||
BMIX_MAG = 0.00001 | |||
LSDA+U | |||
LDAU = .TRUE. | |||
LDAUTYPE = 2 | |||
LDAUL = 2 -1 | |||
LDAUU = 8.00 0.00 | |||
LDAUJ = 0.95 0.00 | |||
LDAUPRINT = 2 | |||
LDAU = .TRUE. | LMAXMIX = 4 | ||
LDAUTYPE = 2 | |||
LDAUL = 2 -1 | |||
LDAUU = 8.00 0.00 | |||
LDAUJ = 0.95 0.00 | |||
LDAUPRINT = 2 | |||
LMAXMIX | |||
</pre> | </pre> | ||
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*POSCAR | *POSCAR | ||
<pre> | <pre> | ||
NiO | |||
4.17 | 4.17 | ||
1.0 0.5 0.5 | 1.0 0.5 0.5 | ||
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== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/ | [http://www.vasp.at/vasp-workshop/examples/Ni111clean_400eV.tgz Ni111clean_400eV.tgz] | ||
---- | ---- | ||
Revision as of 15:38, 24 August 2016
Description: antiferromagnetic NiO in the LSDA+U (Dudarev's approach).
- INCAR
NiO LSDA AFM SYSTEM = "NiO" Electronic minimization ENCUT = 300 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 LSDA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 8.00 0.00 LDAUJ = 0.95 0.00 LDAUPRINT = 2 LMAXMIX = 4
- 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
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