[Wien] structure file

[Laurence Marks]

Almost certainly this is because you are not setting up the
structure(s) correctly. When you enter atom positions you need to have
these correct to 8 numbers after the decimal point for special
positions. For instance "0.33330" is not correct for 1/3, it has to be
0.33333333.

Look at what the different files being produced, read the output in
the log files and it will all be in there.

2009/7/16 bothina hamad <both_hamad at yahoo.com>:
> 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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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.