Calculate U for LSDA+U: Difference between revisions
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=== {{FILE|POSCAR}} === | === {{FILE|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 | |||
=== {{FILE|KPOINTS}} === | === {{FILE|KPOINTS}} === | ||
<math> U = \chi^{-1}-\chi_0^{-1} \approx \frac{1}{0.131333}-\frac{1}{0.492333} = 5.58 \; eV </math> | <math> U = \chi^{-1}-\chi_0^{-1} \approx \frac{1}{0.131333}-\frac{1}{0.492333} = 5.58 \; eV </math> | ||
Revision as of 16:11, 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