[Wien] Magnetic moments

[John Appleton]

Dear users,
I performed LDA+U bulk calculations for antiferromagnetic (AFM) and 
non-magnetic (NM) cells. As outlined in the user guide, the 
NM calculations were run as spin-polarized but the moments were 
constrained to zero using runsp_c_lapw. After optimization, the total 
magnetic moment (spin+orbital) for the AFM cell is zero, implying that 
it is non-magnetic. However compared to the NM cell, the AFM cell has 
a lower total energy. Is that possible? If the initial AFM cell has a total 
moment of zero after optimization, then I expect it to have a total energy 
that is quite close to the NM cell. I would like to state that the lattice constants 
of the two cells are quite close. Could the magnetization axis be the problem?
The default [001] direction was used.


  
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