[Wien] Confusion regarding AFM structure of a spinel compound

[shamik chakrabarti]

Dear Wien2k users,

                    I was running AFM calculation of a spinel compound by
flipping the spin in case.inst & by running spin polarize calculation.
During structure optimization, the AFM structure appears well with zero
moments per unit cell. However, when I have started an SCF by taking the
optimized structure the calculation converges in 50 iterations with a
moment ~ 8 muB/per unit cell. Also, the atoms which are connected with AFM
ordering do not show equal moments with opposite directions. The moment of
an atom is 2.7muB while the atom connected with AFM ordering showed a
moment of -0.77  muB.

The convergence criteria was set as: -ec 0.0001, -cc 0.0001, fc 1.0 &
the calculation converges in 50 iterations.

I have set 14 k-points for 56 atomic cells & also using GGA+U with U=6 eV
for the TM atom.

Any response in this regard will be helpful for us.

Thanks in advance,

with regards,
-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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