Dear all, I'm performing a scf calculation for an AFM structure. I fix the magnetic moments of the Fe ions using, for instance:
starting_magnetization(1)=0.7 starting_magnetization(2)=-0.7 constrained_magnetization='atomic' I use the experimental structure of the system and perform a scf calculation for different magnetic moments (I want to estimate the GS magnetic moment). My problem is that the system only converges for one value of the starting magnetization (0.5) and doesn't converge in all the other cases I've tried. According to the pwscf documentation, LAMBDA, the Lagrange multiplier for the magnetic penalty term, ".. is reduced in the first iterations and is increased slowly up to the input value." (I've tried LAMBDA=1,10,20,30,50) Then, could it be that I should use much bigger values for LAMBDA? Is there a default value for it? I couldn't find it. Thank you in advance for you help. Best regards, Alejandro
