Constrained Force Relaxation
Posted: Wed Jul 17, 2013 3:02 pm
I'm trying to relax a supercell with defect in the center (ISIF = 2) in respect to forces EDIFFG =-1.0E-3. The atoms of horizontal boundary of the cell have been fixed and are only allowed to move in the boundary plane.
This configuration does not converge. I can see that forces on the 'bulk' atoms vanish but the forces on the fixed boundary do not. Please help me understand this behaviour and how to fix it.
This configuration does not converge. I can see that forces on the 'bulk' atoms vanish but the forces on the fixed boundary do not. Please help me understand this behaviour and how to fix it.