[Ifeffit] How to make a hole on feff.inp file

[Joji Kuniya]

Hi Scott

    Thank you very much for your help. I am going to try it tomorrow.

Joji  Kuniya

----- Original Message ----- 
From: "Scott Calvin" <SCalvin at slc.edu>
To: "XAFS Analysis using Ifeffit" <ifeffit at millenia.cars.aps.anl.gov>
Sent: Thursday, June 07, 2007 7:35 PM
Subject: Re: [Ifeffit] How to make a hole on feff.inp file


> Hi Joji,
> 
> Very simple--rather than putting hydrogen in the vacancy, just delete 
> the line altogether.
> 
> Note that you can also simulate a small fraction of vacancies by 
> reducing the amplitude (i.e. coordination number) for appropriate 
> paths. For a large fraction of vacancies, that starts to throw off 
> the feff calculation, though, and removing the lines in the feff.inp 
> file makes sense.
> 
> --Scott Calvin
> Sarah Lawrewnce College
> 
> At 05:01 AM 6/7/2007, Joji Kuniya wrote:
>>Dear members
>>I have been treating with an EXAFS spectra of an oxide 
>>crystals.  This crystal has some holes (defects)
>>in the system.I have not a good idea in handling of the hole system, 
>>I put hydrogen instead of the hole.
>>I think this procedure is not appropriated. Please teach me how to 
>>make hole on a feff.inp file.
>>Thank you.
>>
>>Joji Kuniya
>>
> 
> 
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