<HTML><BODY><p class="MsoNormal"><span style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;" lang="EN-US" data-mce-style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;">Hi everyone,</span></p><p class="MsoNormal"><span style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;" lang="EN-US" data-mce-style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;">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 </span><span style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US; mso-fareast-language: RU;" lang="EN-US" data-mce-style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US; mso-fareast-language: RU;">of structure factor with a finite box size</span><span style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;" lang="EN-US" data-mce-style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;">. 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).</span></p><p class="MsoNormal"><span style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;" lang="EN-US" data-mce-style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;"> On this basis, I‘ve got next questions: </span></p><ol style="margin-top: 0cm;" type="1" start="1" data-mce-style="margin-top: 0cm;"><li class="MsoNormal"><span style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: UK;" lang="UK" data-mce-style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: UK;">Is it necessary to apply effect of the convolution for crystalline systems?</span><span style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;" lang="EN-US" data-mce-style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;"> If not, how escape this procedure?</span></li></ol><p class="MsoNormal" style="margin-left: 18.0pt;" data-mce-style="margin-left: 18.0pt;"><span style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: UK;" lang="UK" data-mce-style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: UK;">2. </span><span style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;" lang="EN-US" data-mce-style="font-size: 12.0pt; line-height: 115%; font-family: 'Times New Roman','serif'; mso-ansi-language: EN-US;">How these oscillations influence on the resulting model atomic configuration?</span></p><p class="MsoNormal"><span style="font-size: 12pt; line-height: 115%; font-family: 'Times New Roman', serif; background-image: initial; background-attachment: initial; background-size: initial; background-origin: initial; background-clip: initial; background-position: initial; background-repeat: initial;" lang="EN-US" data-mce-style="font-size: 12pt; line-height: 115%; font-family: 'Times New Roman', serif; background-image: initial; background-attachment: initial; background-size: initial; background-origin: initial; background-clip: initial; background-position: initial; background-repeat: initial;"> </span></p><p class="MsoNormal"><span style="font-size: 12pt; line-height: 115%; font-family: 'Times New Roman', serif; background-image: initial; background-attachment: initial; background-size: initial; background-origin: initial; background-clip: initial; background-position: initial; background-repeat: initial;" lang="EN-US" data-mce-style="font-size: 12pt; line-height: 115%; font-family: 'Times New Roman', serif; background-image: initial; background-attachment: initial; background-size: initial; background-origin: initial; background-clip: initial; background-position: initial; background-repeat: initial;">Thank you very much!</span></p><p class="MsoNormal"><span style="font-size: 12pt; line-height: 115%; font-family: 'Times New Roman', serif; background-image: initial; background-attachment: initial; background-size: initial; background-origin: initial; background-clip: initial; background-position: initial; background-repeat: initial;" lang="EN-US" data-mce-style="font-size: 12pt; line-height: 115%; font-family: 'Times New Roman', serif; background-image: initial; background-attachment: initial; background-size: initial; background-origin: initial; background-clip: initial; background-position: initial; background-repeat: initial;"> Inna Kirian</span></p></BODY></HTML>