NiO LSDA+U: Difference between revisions
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== Task == | |||
Calculation of antiferromagnetic NiO in the LSDA+U (Dudarev's approach). | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
<pre> | |||
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 | |||
</pre> | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|SYSTEM}} = NiO | {{TAGBL|SYSTEM}} = NiO | ||
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{{TAGBL|LMAXMIX}} = 4 ! Important: mix paw occupancies up to L=4 | {{TAGBL|LMAXMIX}} = 4 ! Important: mix paw occupancies up to L=4 | ||
=== {{TAG|KPOINTS}} === | |||
<pre> | <pre> | ||
k-points | k-points | ||
| Line 42: | Line 61: | ||
</pre> | </pre> | ||
== Calculation == | |||
== Download == | == Download == | ||
Revision as of 14:10, 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
Task
Calculation of antiferromagnetic NiO in the LSDA+U (Dudarev's approach).
Input
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
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
Calculation
Download
To the list of examples or to the main page