[Wien] structure file

bothina hamad both_hamad at yahoo.com
Thu Jul 16 12:00:43 CEST 2009


Dear wien users,
                       During  initialization of some calculations, the symmetry of atoms breaks and a new structure file with a larger number of inequivalent atoms appears. However, sometimes after accepting the new structure suggested by the program, the structure file shrink (fails) and the initialization stops.

can someone explain this for me please.

Thanks in advance

Bothina



      
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