[Wien] (no subject)

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Thu Sep 18 09:17:18 CEST 2003

> With code we have some struct files, in which one is for boron, which has
> primitive lattice but 12 atoms, this means it has a one unit of 12 atoms.
> If we want to generate struct file for any other atom or moelcule, than
> there is a need of co-ordinates of all atoms in that system.
> Using WIEN2k, how can we get co-ordinate of all atoms in that system.

The case.struct in *input* for wien2k, it cannot be obtained *by* wien2k.
Most convenient is if you get the full crystallographic data of your
material (spacegroup and atomic coordinates) from any source (book, paper,
tables, ...) and then generate by this information your case.struct using
the space group feature of w2web.


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