[Wien] Help regarding magnetic moment

[Lyudmila Dobysheva]

On 20.05.2015 09:20, Rishi Singh wrote:
>                     I have calculated the magnetic moment of TbFe3
> having (166 R-3m symmetry)
> rhombohedral with hexagonal phase. It comes to be as
> Magnetic moment in interstitial region:0.04754
> Magnetic moment on sphere one:5.37467
> Magnetic moment on sphere two: 3.07170
> however the literature values have been reported as 3.13μB reported in

A very quick look through the paper: they found a firrImagnetic order.
Have you considered a negative iron moment?
If not - edit the case.inst file (make the starting Fe moment negative), 
try and find the ferrImagnetic solution, compare the total energies of 
ferrI- and ferrOmagnetic solutions and then check the moments.

Best wishes
   Lyudmila Dobysheva
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