Calculate U for LSDA+U: Difference between revisions
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== {{FILE|POSCAR}} == | |||
AFM NiO | AFM NiO | ||
4.03500000 | 4.03500000 |
Revision as of 16:27, 8 August 2019
POSCAR
AFM NiO 4.03500000 2.0000000000 1.0000000000 1.0000000000 1.0000000000 2.0000000000 1.0000000000 1.0000000000 1.0000000000 2.0000000000 1 15 16 Direct 0.0000000000 0.0000000000 0.0000000000 0.2500000000 0.2500000000 0.2500000000 0.0000000000 0.0000000000 0.5000000000 0.2500000000 0.2500000000 0.7500000000 0.0000000000 0.5000000000 0.0000000000 0.2500000000 0.7500000000 0.2500000000 0.0000000000 0.5000000000 0.5000000000 0.2500000000 0.7500000000 0.7500000000 0.5000000000 0.0000000000 0.0000000000 0.7500000000 0.2500000000 0.2500000000 0.5000000000 0.0000000000 0.5000000000 0.7500000000 0.2500000000 0.7500000000 0.5000000000 0.5000000000 0.0000000000 0.7500000000 0.7500000000 0.2500000000 0.5000000000 0.5000000000 0.5000000000 0.7500000000 0.7500000000 0.7500000000 0.1250000000 0.1250000000 0.1250000000 0.3750000000 0.3750000000 0.3750000000 0.1250000000 0.1250000000 0.6250000000 0.3750000000 0.3750000000 0.8750000000 0.1250000000 0.6250000000 0.1250000000 0.3750000000 0.8750000000 0.3750000000 0.1250000000 0.6250000000 0.6250000000 0.3750000000 0.8750000000 0.8750000000 0.6250000000 0.1250000000 0.1250000000 0.8750000000 0.3750000000 0.3750000000 0.6250000000 0.1250000000 0.6250000000 0.8750000000 0.3750000000 0.8750000000 0.6250000000 0.6250000000 0.1250000000 0.8750000000 0.8750000000 0.3750000000 0.6250000000 0.6250000000 0.6250000000 0.8750000000 0.8750000000 0.8750000000
KPOINTS
Gamma only 0 Monkhorst 1 1 1 0 0 0