[RMCProfile-users] How much the value of "reduction factor" should be ? 1.0 ? or less than 0.1 ?

[sajiki gou]

Dear Victor Krayzman

For the title of the question, I'm sorry for the late reply.
Your answer is clearly a very kind and helpful !

Thank you for your answer.
Thank you in the future.

()()***************************************()()
香川高等専門学校 高松キャンパス
http://www.kagawa-nct.ac.jp/
技術教育支援室
http://www.kagawa-nct.ac.jp/region/TS/takamatsu/

桟敷 剛
tel 087-869-3883
fax 087-869-3879
()()***************************************()()
-----Original Message----- 
From: Krayzman, Victor (Assoc)
Sent: Wednesday, September 07, 2016 6:37 AM
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] How much the value of "reduction factor" 
should be ? 1.0 ? or less than 0.1 ?

1. A usual value of the reduction factor is about 0.9. You can set it to 0.9 
for the beginning without a risk to make a big mistake.

2. The reduction factor as it is assumed in EXAFS theory allows taking into 
account two things:
        a) So called the non-orthogonality of initial and final state atomic 
orbitals of the absorbing atom.
        b) Some defects of the sample such as the pinholes and/or 
inhomogeneity of the sample thickness.

3. FEFF can calculate the contribution to the reduction factor caused by the 
non-orthogonality of initial and final state atomic orbitals theoretically 
or it can accept the value provided by the user. If the FEFF user sets the 
amplitude reduction parameter >0.1 FEFF accepts this value, if the FEFF user 
sets the amplitude reduction parameter <0.1 FEFF understands that it must 
calculate this value. You can find the line e.g. like
#    S02=0.936
In the chi.dat file elaborated by FEFF.

4. FEFF cannot calculate theoretically the contribution to the reduction 
factor caused by the sample defects. But this value can be estimated by the 
preliminary fit. Let’s assume you know the coordination number for the 
nearest neighbors N1 and force FEFF to calculate and use a theoretical value 
of the SO2. If you more or less successfully fit the first coordination 
sphere with theoretical values of SO2 and N1 you sample is excellent and you 
may use just a theoretical value of S02 as a reduction factor. If the FEFF 
preliminary fit gives a number of nearest neighbors N2<N1 then you have the 
set the reduction factor to the value S02*N2/N1.

I hope it will help for the beginning.
I will be happy to assist you in future.

Victor Krayzman

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On 
Behalf Of sajiki gou
Sent: Thursday, September 01, 2016 12:48 AM
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] How much the value of "reduction factor" should 
be ? 1.0 ? or less than 0.1 ?

DEAR RMCprofile group

I would like to calculate using EXAFS data.
To do so, we must obtain the some Paths.
To get a path, we must Run EXAFS_INTER.exe.

How much the value of "reduction factor" should be ?

In manual_rmc6f_exafs, It is written as follows :
“The “reduction factor” is the So2 parameter obtained in the preliminary 
fit.”

In feff file (made at feff6l), It may have been written as follows:
“HOLE 1   1.0   *  Nb K edge  (18986.0 eV), second number is S0^2”

As mensined above, reduction factor is 1.

But, in manual_rmc6f_exafs, It is written as follows too:

“Perform self-consistent FEFF calculations of the scattering paths in a 
separate folder for each cluster.
In the FEFF input file, set the amplitude-reduction parameter So2 to a value 
less than 0.1 to let FEFF estimate this parameter from the atomic overlap 
integrals.
dentify scattering paths to be used in the fit;”

reduction factor is 1.0 ? or less than 0.1 ?
If reduction factor is less than 0.1, How much it is normaly?

Thank you for your attention.

()()***************************************()()
香川高等専門学校 高松キャンパス
http://www.kagawa-nct.ac.jp/
技術教育支援室
http://www.kagawa-nct.ac.jp/region/TS/takamatsu/

桟敷 剛
tel 087-869-3883
fax 087-869-3879
()()***************************************()()
-------------- next part --------------
An HTML attachment was scrubbed...
URL: 
<http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20160901/b13c59af/attachment.html>
_______________________________________________
rmcprofile-users mailing list
rmcprofile-users at rmcprofile.org
http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users

_______________________________________________
rmcprofile-users mailing list
rmcprofile-users at rmcprofile.org
http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users