Calculate U for LSDA+U

Task

In this exercise you will calculate the U parameter for the LSDA+U treatment of Ni d-electrons in NiO using the linear response ansatz of Cococcioni et al..

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

$U = \chi^{-1}-\chi_0^{-1} \approx \frac{1}{0.131333}-\frac{1}{0.492333} = 5.58 \; eV$

References

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