[Ifeffit] Artemis: How to treat Neglected? DS path

2012-02-03 Thread Takahide Yamaguchi
Dear all,

I have been analyzing some EXAFS data based on crystal structure by Artemis.

The model construction and analysis within the First shell had come
along OK.
And I would like to refine the analysis of higher shell including
multiple scattering.

But the problem about How to treat the MS path(especially DS) is
existing in the way to goal.

Generally, Considering triangle arrangement (A-B-C; A is Absorber, B is
nearest neighbor, C is the next neighbor)
offers the possibility of two double scattering paths.
Stated another way, the following two type can be readily considerable.

Type I: A--B--C--A and Type II; A--C--B--A

By calculation of FEFF on Artemis, a number of DS is computed and
listed, of course on my computer.
However, I could find JUST ONLY type II double scatter, no type I.

In this case, should I simply multiply the amplitude by two?

Or, are there reasonable answer to neglected type I path?

I will be glad with your help.

Best regards,
Takahide





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Re: [Ifeffit] Artemis: How to treat Neglected? DS path

2012-02-03 Thread Dr. Dariusz A. Zając

Have you checked the value of the degeneracy of this path?
IMHO A-B-C-A and A-C-B-A paths are identical
best regards
Dariusz

W dniu 12-02-03 09:31, Takahide Yamaguchi pisze:

Dear all,

I have been analyzing some EXAFS data based on crystal structure by Artemis.

The model construction and analysis within the First shell had come
along OK.
And I would like to refine the analysis of higher shell including
multiple scattering.

But the problem about How to treat the MS path(especially DS) is
existing in the way to goal.

Generally, Considering triangle arrangement (A-B-C; A is Absorber, B is
nearest neighbor, C is the next neighbor)
offers the possibility of two double scattering paths.
Stated another way, the following two type can be readily considerable.

Type I: A--B--C--A and Type II; A--C--B--A

By calculation of FEFF on Artemis, a number of DS is computed and
listed, of course on my computer.
However, I could find JUST ONLY type II double scatter, no type I.

In this case, should I simply multiply the amplitude by two?

Or, are there reasonable answer to neglected type I path?

I will be glad with your help.

Best regards,
Takahide





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Re: [Ifeffit] Artemis: How to treat Neglected? DS path

2012-02-03 Thread Ravel, Bruce

Hi Takahide,

See the first full paragraph below equation A.1 in Zabinski et al, Phys. Rev. B 
52, 2995–3009 (1995), http://dx.doi.org/10.1103/PhysRevB.52.2995

Regards,
B


From: ifeffit-boun...@millenia.cars.aps.anl.gov 
[ifeffit-boun...@millenia.cars.aps.anl.gov] on behalf of Takahide Yamaguchi 
[11nm0...@mcs.ibaraki.ac.jp]
Sent: Friday, February 03, 2012 3:31 AM
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] Artemis: How to treat Neglected? DS path

Dear all,

I have been analyzing some EXAFS data based on crystal structure by Artemis.

The model construction and analysis within the First shell had come
along OK.
And I would like to refine the analysis of higher shell including
multiple scattering.

But the problem about How to treat the MS path(especially DS) is
existing in the way to goal.

Generally, Considering triangle arrangement (A-B-C; A is Absorber, B is
nearest neighbor, C is the next neighbor)
offers the possibility of two double scattering paths.
Stated another way, the following two type can be readily considerable.

Type I: A--B--C--A and Type II; A--C--B--A

By calculation of FEFF on Artemis, a number of DS is computed and
listed, of course on my computer.
However, I could find JUST ONLY type II double scatter, no type I.

In this case, should I simply multiply the amplitude by two?

Or, are there reasonable answer to neglected type I path?

I will be glad with your help.

Best regards,
Takahide





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Re: [Ifeffit] Sudden Difficulty with Importing Data into Athena

2012-02-03 Thread George Sterbinsky
Tony, You ask are there hidden files I should remove as well that aren't
removed...? I do find a Perl folder in my Library folder. I'm not sure
if this was installed by iXAFS or affects iXAFS...

George




On Thu, Feb 2, 2012 at 8:18 PM, Tony Kelly tkell...@gmail.com wrote:

 This will make me seem pretty dense, but I'm still trying to figure
 out how to reply to specific threads in the list-serve from my gmail,
 and I keep seeming to create new threads... for which I wholeheartedly
 apologize if it's becoming annoying.  But I really do thank everyone
 for their help and patience thus far.

 What I've attempted since earlier today:
 1.  Completely reinstalling from older versions and newer versions of
 IFEFFIT onto the Mac.  Didn't work.
 2.  I went to two other Macs, did a clean install of the newest iXAFS
 software and it worked fine... which can only mean something really
 crazy is going on with the Mac I am trying to use for my work.  I'd
 like to mention again that I was able to import data just fine last
 night, and it was only this morning that things started breaking.
 3.  I've reinstalled X11 and XQuartz.
 4.  I've checked the data files on the other Mac machines (and Dr.
 Zając checked them) and the files were fine.
 5.  I attempted to run from the command line and found some errors
 that weren't there at one time.
 6.  I then checked my version of perl, and it is version 5

 bash-3.2$ perl -v

 This is perl, v5.10.0 built for darwin-thread-multi-2level
 (with 2 registered patches, see perl -V for more detail)

 6.  Something that MAY shed light on the situation... when I open
 iXAFS from the Application menu in the Dock (I'll try attaching an
 image), it seems that iXAFS is broken or not installing correctly.
 However, I can then open iXAFS up in the FINDER window, it looks
 okay and can be opened... it just doesn't function correctly.  What
 I don't understand is why a clean install doesn't fit the problem...
 are there hidden files I should remove as well that aren't removed
 when I uninstall iXAFS from the application directory with (rm -rf ) ?

 7.  George mentions that his build is different than my own, so now I
 am looking at my structure (modified for more pleasant viewing), but
 the directory does seem to exist.:

 bash-3.2$ ls /Applications/iXAFS.app/
 Contents

 ls /Applications/iXAFS.app/Contents/
 Info.plist  MacOS   PkgInfo Resources

 ls /Applications/iXAFS.app/Contents/Resources/
 Artemis.icnsAthena.icns English.lproj
 Hephaestus.icns Horae   iXAFS Shell.icns
 iXAFS Shell.sh  iXAFS.icns

 ls /Applications/iXAFS.app/Contents/Resources/Horae/bin/
 Aquaterm.appatoms   crc32
  feffit
 ifeffit libpng-config   perlindex
 tkpod
 artemis autobk  diffkk
  findatp
 ifeffit_shell.pllibpng12-config rdaj
 athena  chartex feff6
 hephaestus  ixafs-env   lsprj
 tkmore


 Tony Kelly, M.Sc.
 DTRA PhD Student
 Air Force Institute of Technology
 Nuclear Physics and Engineering



 On Thu, Feb 2, 2012 at 5:15 PM,
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  Today's Topics:
 
1. Re: Sudden Difficulty with Importing Data into Athena
   (Dr. Dariusz A. Zaj?c)
2.  Sudden Difficulty with Importing Data into Athena (Tony Kelly)
3. Re: Sudden Difficulty with Importing Data into Athena
   (Bruce Ravel)
4. Re: Sudden Difficulty with Importing Data into Athena (Tony Kelly)
5. Re: Sudden Difficulty with Importing Data into Athena
   (Dr. Dariusz A. Zaj?c)
6. Re: Sudden Difficulty with Importing Data into Athena
   (Dr. Dariusz A. Zaj?c)
 
 
  --
 
  Message: 1
  Date: Thu, 02 Feb 2012 19:07:32 +0100
  From: Dr. Dariusz A. Zaj?c ki...@ifj.edu.pl
  To: XAFS Analysis using Ifeffit ifeffit@millenia.cars.aps.anl.gov
  Subject: Re: [Ifeffit] Sudden Difficulty with Importing Data into
 Athena
  Message-ID: 4f2ad0e4.3010...@ifj.edu.pl
  Content-Type: text/plain; charset=UTF-8; format=flowed
 
  check the data, if at the end of  files are some zeros or strange
  numbers or even empty line(maybe). That what you described can be
  exactly caused by problem with the data in file, eg. injection during
  measurements
 
  W dniu 12-02-02