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

[Scott Calvin]

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
>