[Ifeffit] how to built ATOM to obtian FEFF by using DFT model?

[Jeff Terry]

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)
> .......
>  
> *******************************
>  
> 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
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