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