[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
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