Calculate U for LSDA+U: Difference between revisions
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In this exercise you will calculate | |||
== {{FILE|POSCAR}} == | == {{FILE|POSCAR}} == | ||
Revision as of 16:28, 8 August 2019
In this exercise you will calculate
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
[math]\displaystyle{ U = \chi^{-1}-\chi_0^{-1} \approx \frac{1}{0.131333}-\frac{1}{0.492333} = 5.58 \; eV }[/math]