Attaching *struct files will certainly help to facilitate the discussion. The site of the supercell depends on your future plans and available computational resources. Do you want to model defects, composition alloy, surface?
Oleg > On Jul 6, 2015, at 12:55, Alpa Dashora <dashora...@gmail.com> wrote: > > 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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
