Calculate U for LSDA+U: Difference between revisions

Revision as of 16:48, 8 August 2019

Task

In this exercise you will calculate the U parameter for the LDA+U treatment of Ni d-electrons in NiO using the linear response ansatz of Cococcioni et al..^[1]

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

$U=\chi ^{-1}-\chi _{0}^{-1}\approx {\frac {1}{0.131333}}-{\frac {1}{0.492333}}=5.58\;eV$

↑ Cite error: Invalid <ref> tag; no text was provided for refs named cococcioni:2005

[cococcioni:2005-1] Cite error: Invalid <ref> tag; no text was provided for refs named cococcioni:2005

[1]

@@ Line 1: / Line 1: @@
 == Task ==
-In this exercise you will calculate the U parameter for the LDA+U treatment of Ni ''d''-electrons in NiO using the linear response ansatz of Cococcioni ''et al.''.
+In this exercise you will calculate the U parameter for the LDA+U treatment of Ni ''d''-electrons in NiO using the linear response ansatz of Cococcioni ''et al.''.<ref name="cococcioni:2005"/>
 == {{FILE|POSCAR}} ==