Dear PWusers:
I do not understand how PWSCF generate the symmetry operations from ibrav and crystal coordinates. A simple example: C diamond (Fd-3m) with C at 8a (0,0,0) (Cell choice 1). If I run a calculation with ibrav 2 (cubic F-centered) and two C atoms at 0,0,0 and 3/4,1/4,3/4 the program found 16 symmetry operations. But if I change the second position to the equivalent one 1/4 1/4 1/4, then the program found successfully 48 symmetry operations. I have found this problem with more complex structures and it is not easy to check all the possibilities of equivalent positions combinations. Any kind of help will be welcome, Best wishes, Miguel A. Salvad? Miguel A. Salvad? Dpto. Quimica Fisica y Analitica Universidad de Oviedo Spain E-mail: mass at uniovi.es -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060523/1c4788e2/attachment.htm
