Bingbing Zhang posted a comment on discussion Help

Dear developers and users, I used cif2cell (vesion 1.2.10) to generate .cell file as input file of CASTEP by using the following command cif2cell XXX.cif -p castep. The most job are suceeded when running CASTEP but a few of them meet mistake. It said "Error detected in cell_factor_group_symmetry: Symmetry operations do not form a product group" in .castep file. So, I trace back to .cell file and find that there are some repetition of # Symm. op. For example, to ICSD-18211, symm. op. 3 and 4 are same,...