On Friday 05 May 2006 09:19, you wrote:
Dear Bruce I try to write the Atoms.inp file of a apatite which has been published by suetsugu. the space group is P6 bar (please find the publication attached [Journal of Solid State Chemistry 155, 292 } 297 (2000)]). How can i write this space group in the atoms.inp file? Thanks in advance Take care
Hi Dominique, This should work: space = p -6 HTH, B -- Bruce Ravel ---------------------------------------------- bravel@anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/