Calculate U for LSDA+U: Difference between revisions

Revision as of 17:31, 8 August 2019

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..^[1]

POSCAR

For this calculation we will use a 2×2×2 supercell of AFM-II NiO:

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

↑ M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005).

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[cococcioni:2005-1] M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005).

[1]

@@ Line 5: / Line 5: @@
 == {{FILE|POSCAR}} ==
-For this calculation we will use a 2&times;2times;2 supercell of AFM-II NiO:
+For this calculation we will use a 2&times;2&times;2 supercell of AFM-II NiO:
   AFM  NiO