[Wien] Wien Digest, Vol 147, Issue 4

[Stefaan Cottenier]

> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    6.82028
>
> Can I ask is the  MMTOT  per formula unit

As the output quoted above tells, it is per unit cell (where ‘unit cell’ is the one you have defined in case.struct).

Stefaan



Van: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] Namens Sherif Yehia
Verzonden: zaterdag 24 februari 2018 19:30
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] Wien Digest, Vol 147, Issue 4

Dear  Users



      In calculating YFe2  I got this result for the moment as follows


SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =   -0.98948
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.31749
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    2.11118
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    6.82028

Can I ask is the  MMTOT  per formula unit

Thank you


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