Hello, If you have done a DFT calculation, you can take the atom coordinates from the calculation and just put them directly into a Feff input file. No need to use atoms. If you are not sure how to build a feff input file, you can run a dummy atoms file with Zn to get a rough template and work with the Feff users manual to determine how to set the parameters. Jeff On Mar 8, 2012, at 11:13 PM, winejar8324 wrote:
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) .......
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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 _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit