Hi Ulas In my point of view, your convergence for MD (MD.MaxForceTol 0.005 eV/Ang), is too small, 0.05 should be fine, you can check how much Tol you achieve at each of your MD steps in your output file, you probably already achieve 0.05 or less.
Thanks Ahmed Ahmed Huzayyin Postdoctoral Research Fellow ECE Department University of Toronto ________________________________ From: Ulas Koroglu <[email protected]> To: [email protected] Sent: Monday, May 14, 2012 8:01 AM Subject: [SIESTA-L] Geometry Optimization Dear Siesta Users, I would like to do geometry optimization for BiCoO3 crystal but I didn't achieve. The geometry optimization didn't converge for 3000 steps (MD.NumCGsteps = 3000). I didn't find what problem is. Please anyone help me. I attached my BiCrO3.fdf file. Thanks. Ulas Koroglu.
