[Wien] abit dstart

Ma Chi Chiu martin at yangtze.hku.hk
Mon Aug 11 17:18:38 CEST 2003


Dear all,

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.

Thenk you bery much

Martin




More information about the Wien mailing list