I'm working with CASTEP for metal-organic frameworks but the energy results from the Band Structure calculations differ to those from the SCF Single point calculations besides taking a considerable amount of time. I'm trying to set up the Band Str param file to use the check (castep_bin) file from the SCF calculations but I either get a "Error model_reuse: Failed to open file" or an "algor_invert failed in inversion error." Any thoughts?