Dear users, dear Kay,

I have a probably naive question: I am calculating the band structure of a cuprate system that should not be magnetic in GGA, but is AFM adding some U value. In GGA, I set some initial local B fields (everything collinear) on two different Cu atoms (let's call them Cu1 and Cu2). Let's say +2 on Cu1 and -2 on Cu2. I set reducebf = 1. (so no action on the B field in each scf step, right?). I obtain a converged solution to a finite magnetic moment locally on the two Cu atoms (actually with a reversed sign, i.e. - 0.13 on Cu1 and +0.13 on Cu2).

The point is that when I set reducebf = 0.5 , the system converges to a non-magnetic solution (zero local moments on Cu1 and Cu2), with clearly strong modification of the band structure close to Fermi, which is exactly what I want to check with an all electron calculation.

So I have a reducebf-dependent solution. Am I doing something wrong? The total energies differ on the third decimal.

Is there any "proper" choice of reducebf parameter to resolve this ambiguity?

Thanks!

Andrea