NiO LSDA+U: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{Template:Magnetism}} | |||
Description: antiferromagnetic NiO in the LSDA+U (Dudarev's approach). | Description: antiferromagnetic NiO in the LSDA+U (Dudarev's approach). | ||
Revision as of 13:48, 17 May 2017
Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer >constraining local magnetic moments > List of tutorials
Description: antiferromagnetic NiO in the LSDA+U (Dudarev's approach).
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
k-points 0 gamma 4 4 4 0 0 0
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
Download
To the list of examples or to the main page