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 > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- 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.