How to make a hole on feff.inp file
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
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
Hi Scott
Thank you very much for your help. I am going to try it tomorrow.
Joji Kuniya
----- Original Message -----
From: "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
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
participants (2)
-
Joji Kuniya -
Scott Calvin