On Monday, April 04, 2011 06:51:23 pm Matthew Marcus wrote:
Another question is whether, if you add a sigma2 to feff.inp, what
does FEFF do?
Ick! As good of a question as that might be, I have to recommend
against that practice in the strongest possible terms. Adding
sigma^2 0 (or S0^2 1,
Hi Matthew,
On Mon, Apr 4, 2011 at 5:51 PM, Matthew Marcus mamar...@lbl.gov wrote:
OK, so if you don't add a sigma2 to your FEFF input file, then IFEFFIT will
do the correction properly. Another question
is whether, if you add a sigma2 to feff.inp, what does FEFF do?
mam
FEFF's
Thanks, Bruce.
Does the math expression in IFEFFIT include the term -4k*sigma2*(1/labmda
+1/R) in the phase? If yes, the 1st cumulant is sigma1= R+dR. If no, sigma1=
R+dR+2*sigma2*(1/labmda +1/R). It this correct?
Yuan
On 4/1/11 2:18 PM, Bruce Ravel bra...@bnl.gov wrote:
On Friday, April 01,
: [Ifeffit] Third cumulant in DWF
On Monday, April 04, 2011 05:25:39 pm Ping, Yuan wrote:
Does the math expression in IFEFFIT include the term -4k*sigma2*(1/labmda
+1/R) in the phase? If yes, the 1st cumulant is sigma1= R+dR. If no,
sigma1= R+dR+2*sigma2*(1/labmda +1/R). It this correct?
When
On Monday, April 04, 2011 06:01:20 pm Ping, Yuan wrote:
So the term is included? Please see the attached paper. I meant the Coj(k)
in Eq. (5).
The answer is yes, Matt wrote Ifeffit correctly. But I am beginning
to suspect that I am will never be able to answer your question to
your
OK, so if you don't add a sigma2 to your FEFF input file, then IFEFFIT will do
the correction properly. Another question
is whether, if you add a sigma2 to feff.inp, what does FEFF do?
mam
On 4/4/2011 3:37 PM, Bruce Ravel wrote:
On Monday, April 04, 2011 06:01:20 pm Ping, Yuan wrote:
Hi Yuan, (Bruce, Matthew),
Yes, the correction described by Tranquada and Ingalls is explicitly
included in ifeffit's fits.
There are a couple different effects going on. Short of doing actual
integrals over g(R), we try to take all the effects into account.
The cumulant expansion models the
Dear IFEFFIT experts:
Is it possible to add a k^3 term in the phase for fitting to take into account
anharmonic effect? The fitted coefficient will be proportional to the 3rd
cumulant of Debye-Waller factor. I work with high-temperature high-pressure
systems where anharmonic effect is not
