Hi everyone! can u please help me? I was so glad that Prof. J F W Mosselmans gave me advice about EXAFS analysis of complex solution system in last time. Here i have an another question about how to bulit ATOM to obtain FEFF by using DFT model. When getting a reasonable zinc complex model caculated by Density Functional Theory, i wish use it to clarify the experimental EXAFS data. But i don't know how to bulit ATOM file using this model. Except for the coordinates in the DFT output file, i don't know how to get the other structure information including space, cell parameter etc. ********************************* title=name space=? a=? b=? c=? alpha=? beta=? gamma=? ( How to get these data? ) rmax = 8.0 core = Zn1 atom Zn 0 -0.25 -0.125 Zn1 1 (I can get the atom coordinates from the DFT output file) ....... ******************************* Is there any other methods to create the corresponding ATOM file? Thank you very much. winejar 2012-03-09 发件人： Takahide Yamaguchi 发送时间： 2012-03-08 16:00:36 收件人： ifeffit 抄送： 主题： [Ifeffit] what is the reasonable arc-tan for edge jump Dear all, I was so glad that Bruce and Zajac gave me advice about MS path treatment in last time. Thank you very much. Now, I am working on analysis of Cu K edge by using EDG_FIT, following previous papers. I am wondering if someone gave me comment about current problem for me. And my question about XANES analysis is "what the reasonable arc-tan is as a back ground of XANES." In previous some papers, Cu K edge were deconvoluted by assuming arc-tan edge jump function. But I couldn't found the reasonable mention for the shape of arc-tan. For example of Cu(II), one paper (1), which has interest in the metalloproteins active site, the arc-tan were positioned around 8992 eV with 5 eV hwhm approximatly. But in another paper (2), which reported about high valence Cu(III), the arc-tan for Cu(II) complex looks having narrow hwhm at higher positons (around at 8984 eV). (1) J. Phys. Chem. B 2000, 104,10814-10819 (2) JACS 2000, 122, 5775-5787 Are there any reason which can explain these difference? I hope any comment and advice. Takahide