[Wien] abit dstart

[Peter Blaha]

> I am trying to calculate the bandstructure of my molecule. However, the
> program stops in dstart with the below error message:
>
>  'ROTDEF' - no symmetry operation found.
>  'ROTDEF' - for jatom, index 1 3
>  'ROTDEF' - atomposition of jatom   0.6843476   0.4608157   0.2557014
>  'ROTDEF' - atomposition of index   0.5942330   0.6632163   0.2557014
>
> Where is the problem? My molecule has 180 atoms in unit cell (Primitive
> cell with a=b=38;c=64 bohr) and 22 inequivalent atoms.

Rerun init_lapw again and follow the suggestions of nn and/or sgroup.
Check for errors in case.outputs

Do NOT change the positions of equivalent atoms by hand!

                                      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/
--------------------------------------------------------------------------