Dear Iffefit group.,
I am just starting to know this forum, and I read some messages from time to time and find it very useful., I have a question on the Linear Combination Fitting--using to fit my sample with a few standards.
I am experiencing that on some iterations of the fit (which gives good reduced chi square value, / good R Factor values) but shows the following, as an example:
Standard Weight E0
X 0.267(0.056) 0
Y 0.249 (0.017) 0
M 0.220 (0.015) 0
N 0.428 (0.055) 0
P 0.000 (0.082) 0
Now, I am confused about this "P" standard...as it shows 0.000 (weight); should I even choose this iteration, or will go to the the next one?
And the next question is: if the addition of all weigths is 0.999 or 1.164 --- can I consider them? What I mean is: what is the range of acceptance of sum of all weights (I am chqing the check box for force weights to sum to 1)?
thanks for your anticipated help.
saugata
> Date: Mon, 9 May 2011 15:19:05 -0700
> From:
garcia.ff.000@gmail.com> To:
ifeffit@millenia.cars.aps.anl.gov
> Subject: [Ifeffit] Linux command line ff2chi yields no output
>
> Dear users,
>
> I was able to install iffefit on linux. From the command line I run:
>
> feff6 feff.inp
>
> This worked fine and several feffnnnn.dat files were generated. Then,
> I wrote an input script, tmp.iff (shortened list of paths here), for
> ifeffit as follows:
>
> # tmp.iff
>
> path(1, file=feff0001.dat, s02 = 0.9, sigma2 = 0 .001)
> path(2, file=feff0002.dat, s02 = 0.9, sigma2 = 0 .001)
> path(3, file=feff0003.dat, s02 = 0.9, sigma2 = 0 .001)
> path(4, file=feff0004.dat, s02 = 0.9, sigma2 = 0 .001)
> path(5, file=feff0005.dat, s02 = 0.9, sigma2 = 0 .001)
> path(6, file=feff0006.dat, s02 = 0.9, sigma2 = 0 .001)
> path(7, file=feff0007.dat, s02 = 0.9, sigma2 = 0 .001)
> path(8, file=feff0008.dat, s02 = 0.9, sigma2 = 0 .001)
> path(9, file=feff0009.dat, s02 = 0.9, sigma2 = 0 .001)
> path(10, file=feff0010.dat, s02 = 0.9, sigma2 = 0 .001)
> path(11, file=feff0011.dat, s02 = 0.9, sigma2 = 0 .001)
>
> ff2chi(1-11, group=mycalc)
>
> fftf(mycalc.chi, kmin=1, kmax=15, dk=0.5, kweight=2.0, kwindow='hanning')
>
> #
>
> My aim here is to sum the paths to generate chi(k). Now if I run the
> following command:
>
> ifeffit -x tmp.iff
>
> the following output is printed on the screen:
>
> reading feff0101.dat
> reading feff0102.dat
> reading feff0103.dat
> reading feff0104.dat
> reading feff0105.dat
> reading feff0106.dat
> reading feff0107.dat
> reading feff0108.dat
> reading feff0109.dat
> reading feff0001.dat
> reading feff0002.dat
> reading feff0003.dat
> reading feff0004.dat
> reading feff0005.dat
> reading feff0006.dat
> reading feff0007.dat
> reading feff0008.dat
> reading feff0009.dat
> reading feff0010.dat
> reading feff0011.dat
>
> It appears that the feffnnnn.dat files were read successfully.
> However, no mycalc.chi output was produced by ff2chi() [and therefore
> no mycalc.chir_* output was produced by fftf()]. I don't know if my
> approach is missing an important step or my entire procedure is
> nonsensical.
>
>
> Thanks a lot!
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