Dear Wien2k users and Prof. Blaha, I have generated 2x2x2 and 2x2x1 supercell of anatase TiO2 (space group: I 41/a m d (No. 141)) with tetragonal structure. In both the cases the number of atoms in supercell are 48.
Which supercell I should use for further calculation? Is there any formula to calculate number of atoms in supercell for tetragonal bodycentered structure? I have one more query: the number of atom will remain same if I construct these supercells with some other band structure code. Please guide me to understand it. With regards, -- Alpa Dashora
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