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Inna Kiryan nike503 at mail.ru
Tue Nov 24 16:59:21 GMT 2015

Hi everyone,
I am working with a structure factor calculated from X-ray data (λ=0.7093Å) for crystalline Si. In the result of simulation, I’ve obtained a good agreement between experimental and model structure factors. But these functions have strong oscillations at low value of Q. I am know, that these oscillations are connected with the effect of the convolution  of structure factor with a finite box size . Applying the effect of convolution in the case of crystalline systems, we impose constrains on long-range order, which are not permissible for crystalline systems. In this regard, this procedure was not performed in the previous version of the RMC software (RMC_POW-2.4).
 On this basis, I‘ve got next questions: 
*  Is it necessary to apply effect of the convolution  for crystalline systems? If not, how escape this procedure?
2.  How these oscillations influence on the resulting model atomic configuration?
Thank you very much!
 Inna Kirian
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