NiO LSDA+U: Difference between revisions
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*INCAR | *{{TAG|INCAR}} | ||
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SYSTEM = NiO | SYSTEM = NiO | ||
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*KPOINTS | *{{TAG|KPOINTS}} | ||
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k-points | k-points | ||
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*POSCAR | *{{TAG|POSCAR}} | ||
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AFM NiO | AFM NiO | ||
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1.5 1.5 1.5 | 1.5 1.5 1.5 | ||
</pre> | </pre> | ||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/4_3_NiO_LSDA+U.tgz 4_3_NiO_LSDA+U.tgz] | [http://www.vasp.at/vasp-workshop/examples/4_3_NiO_LSDA+U.tgz 4_3_NiO_LSDA+U.tgz] | ||
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[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 10:03, 17 February 2017
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