the units for moments in elk INFO.OUT ?

 

Nancy Elewa - 2017-03-24

Hi elk users
i am asking about the units for moments in elk INFO.OUT ?
Thanks

 

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  mfechner - 2017-03-24

  Dear nancy,

  the units of the charge moments in info.out is in electron charge

  the units of the magnetic moments are in muB, as typical for DFT codes.

  last the if you compute the expectation values of LS operators (tasks=15,16) remember the g-factor for getting the magnetic moment.

  best regards
  Michael

   

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  Nancy Elewa - 2017-03-25

  Thanks Michael for your answer

   

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mfechner - 2019-12-02

The g-factor is not calculated by the code direclty,

but you can compute L and S and hence we convert it into a gfactor

as M=muB(L+2S)=muBg*S

best
michael

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Brice KENGNI ZANGUIM - 2019-12-02

Hello mfechner.
Is the g factor calculated by the code or not ?
If yes where can we get it ?

 

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https://sourceforge.net/p/elk/discussion/897820/thread/b224589f/