[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150706/9805e4d9/attachment.html>


More information about the Wien mailing list