[Ifeffit] Energy shift

[Bruce Ravel]

On Thursday 29 January 2009 08:00:32 am Eugenio Otal wrote:
> Thanks for your time, the shift is between calculated and experiment. I
> attach two figures with and without correction, it matchs really good if I
> change 5.5eV the energy.

Eugenio,

As Matt said, Feff does not always calculate absolute energy reliably,
although John and his gang are certainly making good progress on that
front.  I think there is ample evidence, however, that Feff does a
fine job on *relative* energy.  You calculation appears to be
suggestive of both of those points.  I think you can, with confidence,
shift the Feff calculation by a few volts and carry on.

B



-- 

 Bruce Ravel  ------------------------------------ bravel at bnl.gov

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