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.
BiCrO3.fdf
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