> :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-boun...@zeus.theochem.tuwien.ac.at] Namens Sherif Yehia Verzonden: zaterdag 24 februari 2018 19:30 Aan: wien@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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