[Wien] Results of ferromagnetic state is same as ferrimagneticstate?

[Jinyun Li]

Dear Mr. Cottenier:
  Yes, I got it. Thank you again for your detailed explanation.

Best regards,
Jinyun Li

> >  As you mentioned, I obtained twice the ferrimagnetic solution and this
frequently happens. 
> >In fact, I used this "flip spin configution" method to get energy difference
between ferromagnetic state and ferrimagnetic state
> >in the past, and it seems working well. Now I wonder in what situation can this
happen? 
> >
> It happens when DFT (or nature) "does not like at all" the spin 
> configuration you have started from. And following the reply of Gerhard 
> Fecher, it is clear why this is the case for your compound: being a 4d 
> element, Mo is unlikely to develop a big magnetic moment of its own. If 
> it gets a moment, it is induced by the Fe moment. And therefore Fe 
> dictates completely what the magnitude and orientation of this moment 
> should be. If you try to flip it, it will refuse. If, on the other hand, 
> you would t ry the same compound with e.g. Co instead of Mo, you will 
> probably get solutions both for the ferromagnetic and ferrimagnetic cases.
> 
> >And as you mentioned, I can try a 
> >FSM calculation to get the virtual ferromagnetic state, the magnetic moment in
the unit cell I should specify is 0.00605+3.77188+0.26145+0.00538*2+0.08241*6 =
4.53855 mu_B ? 
> >  
> >
> That is what I meant, yes, but it will be clear now that for Mo this 
> doesn't make much sense.
> 
> Stefaan
> 
> 
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