[QE-users] convergence of complex magnetic systems

[Tarek]

Dear all

I would like to optimize the structure of complex magnetic material of 
68 atoms/unit cell. I wanted to apply the equation of state to fit the 
E(V) data points. However, for the original volume (experimental), let 
it be V0, the scf calculations were converged successfully in 38 cycles 
with conv_thr = 10^-6 Ry but when I reduced the volume to 98% V0 
convergence was not attained after 100 iterations but was close to occur.

What do you suggest.

Deep thanks.

Tarek Hammad.