Identifying the symmetry
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I generated a nanotube from a slab. After optimizing I would like to use the symmetry of the nanotube and (only) the atoms of the assymetric unit in additional calculations. However, by getting the coordinates of the atoms of the assymetric cell in the output, and using the group as identified through the symmetry operations in the .gui file, the supercell generated (when looking at it in the crysplot) is not what I expected. There are some atoms very close to each other. Is there a robust way to select the atoms of the assymetric cell and the symmetry group in order to proceed with further calculations? Or, what I am doing wrong?
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Dear Piquini,
thank you for your email. Is there any possibility to have a look at your input-output files? If you prefer you can send them to [email protected]. -
Dear Prof. Piquini,
I am sorry but I never received your files. Could you please try again?
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