[Ifeffit] artemis can not use a cif file

["Dr. Dariusz A. Zając"]

Hi Shaofeng,

feff, because I suppose you stacked in this moment of paths' 
calculations, is not suitable for partial occupancy.
There are already few discussions and tutorial about it (see below) - 
try to find something about doping. In principle the partial occupancy 
and doping can be in the same way calculated.
I do not know what you want to do, but my first suggestion would be - 
calculate FEFF paths with full occupation, and later in Artemis change 
the parameter N  (no. of degeneracy) to desired and for desired paths.

you can have a look also here
https://www.google.pl/#sclient=psy-ab&q=doping+%2B[ifeffit]&oq=doping+%2B[ifeffit]&gs_l=hp.3...5371.10248.2.10875.5.5.0.0.0.0.144.526.1j4.5.0...0.0...1c.1.9.hp.e9ABLCClltg&psj=1&bav=on.2,or.r_cp.r_qf.&bvm=bv.45512109,d.Yms&fp=c9abf273936dad2e&biw=1024&bih=470
https://www.google.pl/#sclient=psy-ab&q=partial+occupancy+%2B[ifeffit]&oq=partial+occupancy+%2B[ifeffit]&gs_l=hp.3...31481.34165.3.34414.17.17.0.0.0.3.122.1277.13j4.17.0...0.0...1c.1.9.hp.kamqDtF1aTI&psj=1&bav=on.2,or.r_cp.r_qf.&bvm=bv.45512109,d.Yms&fp=c9abf273936dad2e&biw=1024&bih=470

kicaj


W dniu 13-04-23 04:54, Shaofeng Wang pisze:
> Hi Bruce,
> I want to use a crystal structure file to calculate the path. But the 
> software remind me it can not use crystal data whick has sites of 
> partial occupancy. How can I solve this problem. See the file in 
> attachment.
> Shaofeng
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20130423/a0c5616a/attachment.html>