[Wien] .struct files

[Stefaan Cottenier]

> I have used init_lapw using the example case.struct files and have no
> problems there. When it comes to making my own file I was wondering
> what are the initial values I would need to run the nn, symmetry and
> sgroup programs? From chapter 4 of the user's guide it seems all you
> would need are the title, lattice type, format mode,and lattice
> constants and angles. When I try to run x nn on a .struct file with
> just these is does not complete, and if I fill in the first line of
> the atomic-index the x nn program will complete but without returning
> any values and the symmetry and sgroup programs will not run. I am
> working with A2B2O7 type transition-metal pyrochlore oxides.

You need the coordinates of your atoms as well.

If you have a cif file (in the setting used by wien2k), then it is most 
convenient to use cif2struct to translate that into a valid structure file.

Stefaan