[Ifeffit] Re: atoms.inp

Bruce Ravel bravel at anl.gov
Fri May 5 15:22:27 CDT 2006


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 at 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/



More information about the Ifeffit mailing list