[Ifeffit] Limitations of maximum number of points in a data file in Athena

[Harishchandra Singh]

Hi All,

I have a query regarding limitation of maximum number of data points
(or maximum size) of data file in to be imported in Athena.
It would be great to hear form you all.

Harish
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Re: [Ifeffit] Units for various parameters of ‘feffNNNN.dat’ file

[Bruce Ravel]

On 02/28/2017 11:09 AM, Samy Ould-Chikh wrote:

I am a bit surprised about φc and φeff.
I was expecting radian unit...


Sorry, as Matt said, phase is intended to be interpreted as radians.  I 
suppose that was stated unclearly.  Phi is added to 2*k*R.  k*R is 
[Ang^-1]*[Ang], which is unitless and interpreted as radians.


And I forgot about that page in the Larch manual.  It's great that Matt 
captured that in the modern documentation.


B


--
 Bruce Ravel   bra...@bnl.gov

 National Institute of Standards and Technology
 Synchrotron Science Group at NSLS-II
 Building 743, Room 114
 Upton NY, 11973

 Homepage:http://bruceravel.github.io/home/
 Software:https://github.com/bruceravel
 Demeter: http://bruceravel.github.io/demeter/
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Re: [Ifeffit] Units for various parameters of ‘feffNNNN.dat’ file

[Samy Ould-Chikh]

Thanks Bruce.

Indeed having the real equation that Artemis is manipulating would be great for 
recent version too.

I am a bit surprised about φc and φeff.
I was expecting radian unit...


Best Regards,
Samy Ould-Chikh

KAUST Catalysis Center
Bldg.3,Level 4, #4231
4700 King Abdullah University of Science & Technology
Thuwal 23955-6900
Kingdom of Saudi Arabia

Tel: +966 12 8084486
E-mail: samy.ouldch...@kaust.edu.sa
Website:  http://kcc.kaust.edu.sa/Pages/Home.aspx




-Original Message-
From: Ifeffit [mailto:ifeffit-boun...@millenia.cars.aps.anl.gov] On Behalf Of 
Bruce Ravel
Sent: Tuesday, February 28, 2017 6:48 PM
To: XAFS Analysis using Ifeffit 
Subject: Re: [Ifeffit] Units for various parameters of ‘feff.dat’ file


On 02/28/2017 10:10 AM, Samy Ould-Chikh wrote:
> Dear Ifeffit mailing list,
>
>
>
> I have a question which concern units and I can’t find the answer in
> the Feff manual.
>
> In a FeffNNN.dat output file, what are the unit of the numbers (if
> any) corresponding to
>
> φc,
>
> |Feff|,
>
> φeff,
>
> the reduction factor,
>
> λ,
>
> Re(p)

Samy,

This is a peculiar reference, but I think the clearest written explanation of 
this is in the manual for the ancient "feffit" program.
Here is a copy of its manual:

http://cars.uchicago.edu/~newville/feffit/feffit.pdf

You will want to look at page 22.  While the rest of the manual is not so 
useful anymore (in the sense that there are very few users of the old feffit 
remaining), it's explanation of how the feff.dat files are used is 
excellent.

Eq. 6.1 should clarify how each term is used and what the units are.
Column 1 is, of course, inverse Angstroms.  Columns 2, 3, and 4 are unitless.  
The two phase terms go into the argument of the sine, thus must be unitless.  
The amplitude term is multiplied by N and S02, thus is also unitless.  The 
reduction factor, as well, is unitless -- it is used in the computation of the 
amplitude term in equation 6.1.

Lambda has units of angstroms, the real part of p (which is the complex 
wavenumber used in the Feff calculation) has units of inverse Angstrom.

I am pretty certain I got all that right.

I think it would be a good idea to capture all of this information as well as 
eq. 6.1 in the Artemis manual.

HTH,
B


--
  Bruce Ravel   bra...@bnl.gov

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  Building 743, Room 114
  Upton NY, 11973

  Homepage:http://bruceravel.github.io/home/
  Software:https://github.com/bruceravel
  Demeter: http://bruceravel.github.io/demeter/
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Re: [Ifeffit] Units for various parameters of ‘feffNNNN.dat’ file

[Matt Newville]

On Tue, Feb 28, 2017 at 9:48 AM, Bruce Ravel  wrote:

>
> On 02/28/2017 10:10 AM, Samy Ould-Chikh wrote:
>
>> Dear Ifeffit mailing list,
>>
>>
>>
>> I have a question which concern units and I can’t find the answer in the
>> Feff manual.
>>
>> In a FeffNNN.dat output file, what are the unit of the numbers (if any)
>> corresponding to
>>
>> φc,
>>
>> |Feff|,
>>
>> φeff,
>>
>> the reduction factor,
>>
>> λ,
>>
>> Re(p)
>>
>
> Samy,
>
> This is a peculiar reference, but I think the clearest written explanation
> of this is in the manual for the ancient "feffit" program. Here is a copy
> of its manual:
>
> http://cars.uchicago.edu/~newville/feffit/feffit.pdf
>
> You will want to look at page 22.  While the rest of the manual is not so
> useful anymore (in the sense that there are very few users of the old
> feffit remaining), it's explanation of how the feff.dat files are used
> is excellent.
>
> Eq. 6.1 should clarify how each term is used and what the units are.
> Column 1 is, of course, inverse Angstroms.  Columns 2, 3, and 4 are
> unitless.  The two phase terms go into the argument of the sine, thus must
> be unitless.  The amplitude term is multiplied by N and S02, thus is also
> unitless.  The reduction factor, as well, is unitless -- it is used in the
> computation of the amplitude term in equation 6.1.
>
> Lambda has units of angstroms, the real part of p (which is the complex
> wavenumber used in the Feff calculation) has units of inverse Angstrom.
>
> I am pretty certain I got all that right.
>
> I think it would be a good idea to capture all of this information as well
> as eq. 6.1 in the Artemis manual.
>
> HTH,
> B
>
>
Yes, the units for the data in the columns are:
  mag[feff] and red factor: unitless terms for amplitude
  real[2*phc] and phase[feff]: radians
  k, real[p]: inverse Ang
  lambda: Ang

See  http://cars.uchicago.edu/xraylarch/xafs/feffpaths.html and
http://cars.uchicago.edu/xraylarch/xafs/feffpaths.html#the-exafs-equation-using-feff-and-feffpath-groups

--Matt
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Re: [Ifeffit] Units for various parameters of ‘feffNNNN.dat’ file

[Bruce Ravel]

On 02/28/2017 10:10 AM, Samy Ould-Chikh wrote:

Dear Ifeffit mailing list,



I have a question which concern units and I can’t find the answer in the
Feff manual.

In a FeffNNN.dat output file, what are the unit of the numbers (if any)
corresponding to

φc,

|Feff|,

φeff,

the reduction factor,

λ,

Re(p)


Samy,

This is a peculiar reference, but I think the clearest written 
explanation of this is in the manual for the ancient "feffit" program. 
Here is a copy of its manual:


http://cars.uchicago.edu/~newville/feffit/feffit.pdf

You will want to look at page 22.  While the rest of the manual is not 
so useful anymore (in the sense that there are very few users of the old 
feffit remaining), it's explanation of how the feff.dat files are 
used is excellent.


Eq. 6.1 should clarify how each term is used and what the units are. 
Column 1 is, of course, inverse Angstroms.  Columns 2, 3, and 4 are 
unitless.  The two phase terms go into the argument of the sine, thus 
must be unitless.  The amplitude term is multiplied by N and S02, thus 
is also unitless.  The reduction factor, as well, is unitless -- it is 
used in the computation of the amplitude term in equation 6.1.


Lambda has units of angstroms, the real part of p (which is the complex 
wavenumber used in the Feff calculation) has units of inverse Angstrom.


I am pretty certain I got all that right.

I think it would be a good idea to capture all of this information as 
well as eq. 6.1 in the Artemis manual.


HTH,
B


--
 Bruce Ravel   bra...@bnl.gov

 National Institute of Standards and Technology
 Synchrotron Science Group at NSLS-II
 Building 743, Room 114
 Upton NY, 11973

 Homepage:http://bruceravel.github.io/home/
 Software:https://github.com/bruceravel
 Demeter: http://bruceravel.github.io/demeter/
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[Ifeffit] Units for various parameters of ‘feffNNNN.dat’ file

[Samy Ould-Chikh]

Dear Ifeffit mailing list,

I have a question which concern units and I can’t find the answer in the Feff 
manual.
In a FeffNNN.dat output file, what are the unit of the numbers (if any) 
corresponding to
φc,
|Feff|,
φeff,
the reduction factor,
λ,
Re(p)

Thanks for the help.

Best Regards,
Samy Ould-Chikh

KAUST Catalysis Center
Bldg.3,Level 4, #4231
4700 King Abdullah University of Science & Technology
Thuwal 23955-6900
Kingdom of Saudi Arabia

Tel: +966 12 8084486
E-mail: samy.ouldch...@kaust.edu.sa
Website:  http://kcc.kaust.edu.sa/Pages/Home.aspx





From: Ifeffit [mailto:ifeffit-boun...@millenia.cars.aps.anl.gov] On Behalf Of 
Ritimukta Sarangi
Sent: Thursday, February 23, 2017 11:17 PM
To: XAFS Analysis using Ifeffit 
Subject: [Ifeffit] SSRL EXAFS Summer School 2017

Hello everyone,
Responding to popular demand, the SSRL summer school will be held during the 
last week of June in 2017. More information will be available on the SSRL 
website soon and I will send a link to the school webpage to this list (when 
its available). Stay tuned!
Best,
-Riti Sarangi
SSRL



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