[Wien] space group + number of atoms and positions

[Stefaan Cottenier]

> But I can't understand, if know the space group of a system, how can I
decide what position
>and how many atom position I should insert in WIEN2k.

Look up the full crystallographic information about your compound (for
instance in the experimental papers where its structure has been determined
first). You will find there the name of the space group and the so-called
Wyckoff positions. With this knowledge, look at
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table?from=getwp , select
the space group, and look at the coordinates for the Wyckoff positions you
need : these are the coordinates you need to use in WIEN2k.

Stefaan