Dear Francois,If you know the exact fraction of each bond valence at the same
site, you can solve this problem. For example, the element A has two different
states V1 and V2 in x site. V1 occupies 60%, and V2 occupies 40%. Then you can
edit your file, copy the oiginal row where the atom lie into another row. The
original row (for V1) and the new row (for V2) are the same except occupancy,
and the occupancy needs to be updated, namely, the original occ multiplies
their respective fraction of different state. Here, original occ*0.6 for V1,
and original occ*0.4 for V2.
Best regards, Daxu
On Thursday, May 21, 2015 11:53 PM, François Goutenoire
<[email protected]> wrote:
Dear Rietveld users, I am currently using Bond_str from the fullprof suite
to calculate the valence of my different atoms. I would like to calculate the
bond valence in the case of mixed sites with different oxidation state. Does
anyone have found a solution to do this calculation of the mixed site in the
CLF file. Or is there another nice program to calculate Bond Valence ,
distortion, global instability, …
Best regards!
--
*********************************************************************************************
Pr. Francois GOUTENOIRE - Responsable du département Oxydes
e-mail: [email protected]
Tel: 02.43.83.33.54
FAX: 02.43.83.35.06
Département des Oxydes et Fluorures
Institut des Molécules et des Matériaux du Mans
IMMM - UMR CNRS 6283
Université du Maine - Avenue Olivier Messiaen
F-72085 Le Mans Cedex 9
FRANCE
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