How to determine the magnetic nature of materials ?

 [Wien] How to determine magnetic configuration

Pylak Maciej Fri, 6 Aug 2010 09:42:00 +0200

Dear Prof. Blaha and Wien2k Users
My aim is to calculated case of MnF2 which has antiferromagnetic
configuration. I have defined struct file using Cmmm space group to
distinguish Mn atoms and set initial configuration in case.inst file (I
have flipped spins for one Mn to get antiferromagnetism) but my results
strongly depends on this initial configuration (if I set e.g. the same
spin for both Mn atoms, at the end I will get the results as it will be
ferromagnetic, and total energy is non higher than for afm). So my
question is: should I know exactly magnetic configuration of my case at
the beginning or it may be determine during scf cycle (and I am doing
something wrong)?
Thanks in advance
Maciej Pylak 

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