Hi pwscf users, I am trying to do non-collinear calculation and add a penalty functional to the Hamiltonian in order to constrain direction of magnetic moment of some atoms in my desired direction. So I added these tags to my usual input file:
noncolin=.TRUE. constrained_magnetization='atomic' angle1(i)= desired amount in degree i=1,ntyp angle2(i)= desired amount in degree i=1,ntyp lambda=desired amount as the result, I expect that the code will keep the direction of magnetic moments in desired direction and in every step just changes the magnitude of magnetization until the convergence achieves, but I see the magnetic moment of every atom is changing in both magnitude and direction in every step. 1) Am I missing something in my input file? or the whole procedure is different from what I expected? 2) How starting_magnetization will be related to this constraining process? 3) How does code choose the radius of the sphere around every atom for calculating the charge and magnetic moment of every atom? I appreciate any help in finding the answers of these questions. ______________________________ Sahar Mirshamsi Quantum Theory Project (QTP) and Physics Department, University of Florida
