On Sunday 13 November 2005 16:19, Mauro Rovezzi wrote:
Hi to all,
I have noticed that Atoms fails to generate a correct "feff.inp" file in the case of alloys. For example, let's take the Ni_xCu_{1-x}, x=0.5, an fcc substitutional. If I put Ni as central atom and give 0.5 occupancy on the shared Cu-Ni site (0,0,0.5) the result is a normal Ni fcc without Cu.
The only thing Atoms "fails" to do in the case you describe is to mislead you into thinking that the problem is so simple as you would like it to be. http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2002-July/000092.html (The second link on that page does not get redirected properly at this time. Look on this page: http://cars9.uchicago.edu/~ravel/talks/course/notes.html ) Scott's and Anatoly's responses with suggestions for dealing with the dopant problem were chock full of excellent advice. B -- Bruce Ravel ----------------------------------- bravel@anl.gov -or- ravel@phys.washington.edu Environmental Research Division, Building 203, Room E-165 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/exafs/