[Wien] Same number of atoms in 2x2x2 and 2x2x1 supercell
Alpa Dashora
dashoralpa at gmail.com
Mon Jul 6 18:55:06 CEST 2015
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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