Hi Kai: On Tue, 23 Apr 2013, Sanwald, Kai wrote:
1. changed occupancy from 0.5 to 1 in line Ni1 Ni2+ 16 d 0.625 0.625 0.625 . 0.5 0
2. subsequently deleted line
Fe2 Fe3+ 16 d 0.625 0.625 0.625 . 0.5 0
I got rid of the ATOMS warning concerning the partial occupancy but FEFF6 crashes due to atoms being postioned too closely to each other. I am pretty sure that my editing resulted in a change of the structure.
I would be very glad if someone could explain to me in some detail how I need to edit the .cif.
No, you did not change anything in the structure and you did the correct thing to generate a cluster. However this space group has two settings, separated by (1/8 1/8 1/8) and the standard setting that you get from ATOMS is the wrong one for these atomic positions. It gives a Ni-O distance of less than 1Angstrom. if you put in the shift vector, of (-0.125 -0.125 -0.125) it will work fine and you will get reasonable distances. Carlo -- Carlo U. Segre -- Duchossois Leadership Professor of Physics Director, Center for Synchrotron Radiation Research and Instrumentation Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre@iit.edu http://phys.iit.edu/~segre segre@debian.org