Storage of the magnetic moment for each atoms

 

Brice KENGNI ZANGUIM - 2019-11-19

Where is the magnetic moment of each atom is store at the end of a calculation ?

 

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  mfechner - 2019-11-19

  you can find them in info.out

  --> here an example of the last line of one of my recent computations where under moments you find the magnetic moment within the muffin tin radius for each site.

  Note that this is only the ''spin'' moment

  best regards and happy computing
  Michael

  Charges :
  core : 32.00000000
  valence : 148.0000000
  interstitial : 18.04738829
  muffin-tins (core leakage)
  species : 1 (Fe)
  atom 1 : 24.55491801 ( 0.9755440900E-10)
  atom 2 : 24.55491801 ( 0.9755440900E-10)
  atom 3 : 24.55492510 ( 0.1030859842E-09)
  species : 2 (C)
  atom 1 : 7.966614902 ( 0.3051161501E-07)
  atom 2 : 7.966614902 ( 0.3051161590E-07)
  atom 3 : 7.966614902 ( 0.3051161546E-07)
  atom 4 : 7.966614902 ( 0.3051161546E-07)
  atom 5 : 7.966675723 ( 0.3051956932E-07)

  Moments :
  interstitial : 0.7505780701
  muffin-tins
  species : 1 (Fe)
  atom 1 : 2.565187017
  atom 2 : 2.565187017
  atom 3 : 2.565242424
  species : 2 (C)
  atom 1 : 0.1240441513
  atom 2 : 0.1240441513
  atom 3 : 0.1240441513
  atom 4 : 0.1240441513
  atom 5 : 0.1240762585

   

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  Brice KENGNI ZANGUIM - 2019-11-19

  Hello and thank for the answer.

  What about the vectorial representation of each magnetic moment on the atoms ?
  Or in this case you don't perform a non collinear magnetic calculation ?

   

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mfechner - 2019-11-20

This is true, but to do so you need to initalize with a non-colinear structure and elk will than switch to the corresponding mode.

best
Michael

 

https://sourceforge.net/p/elk/discussion/897820/thread/09ebbfd939/