[QE-users] magnetic or non-magnetic?

[Matthew Marcus]

I'm working on relaxing a structure (Ni3F2(OH)4) which comes out 
ferromagnetic when I allow the Ni to have magnetism.  However, I'm 
interested in comparing with experimental observations at RT, where the 
actual material is probably not magnetic.  Which crystal structure 
should I believe, the low-temp, ferromagnetic one or the one done 
without starting magnetization?

The structure comes from replacing 1/3 of the OH in beta-Ni(OH)2 with F. 
  The hydroxide is antiferromagnetic at low temperatures.  I suspect the 
reason my substituted structure isn't AFM is that it's a 1x1x3 
superlattice with layers of Ni(OH,F) octahedra in the ab plane, so it's 
impossible for thr Ni to alternate layer-by-layer due to the odd number 
of layers.
	Matthew Marcus