[Wien] structgen

[Peter Blaha]

When using w2web and a spacegroup, you need only on set of fractional
coordinates for each of the non-equivalent atoms. w2web will then generate
automatically the equivalent set (all the other fractional coordinates).

When using the lattice type (P,B,F,H,..) only, you must specify ALL
atomic positions.

> i noticed when using wien-in-box that when building a unit cell, once a
> spacegroup was entered along with cell's fractional coordinates all
> other atoms in the unit cell would also be added into the case.struct
> file.
>
> i have noticed that only what is entered into structgen appears in the
> case.file
>
> is this correct, or do i need to add all atom coords. in unit cell?
>
> (please forgive my sophomoric explanation ... i'm still familiarizing
> myself with crystallography)

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------