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
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