Re: [Ifeffit] determining reasonable fitting parameters

The reference spectrum provided in Hepheastus only goes out 50eV above the edge. How can you do EXAFS analysis on that? Am I missing something? Here's an EXAFS-length CeO2 ref, pre-edge subtracted and post-edge normalized for your XANES'ing pleasure. mam On 7/27/2016 12:53 PM, Neil M Schweitzer wrote:

Thanks to everyone for all the previous responses to my emails, I've learned a lot in the few weeks I've been on this list! I was hoping to build off of the last point Bruce made in message 3 below by asking another question. I am fitting a CeO2 reference from paths generated by feff from a cif file. Since this is my starting point, I made SO2 the same for every path (and used the coordination numbers from the cif file). If I am generating what looks to be a reasonable fit, but my SO2 is in the 0.55-0.7 range, what is my fit trying to tell me? Am I doing something wrong in my initial background subtraction in Athena?

I'm asking about the background subtraction because I recently discovered that there is a CeO2 reference provided in Hephaestus. I exported the data, and tried to fit it in Artemis using a similar methodology I used for my own sample, and I got an even lower SO2. So I don't think the small SO2 value is an artifact of the way the experiment was run (although I might be wrong, I wasn't present when the data was actually collected). The observed difference seems real because the magnitude of the signal in E-space, k-space, and R-space is lower for the Hephaestus sample compared to my experimental sample (see attached image... One note, I'm not sure why the signals are off set in the Energy plot. The Eo's are the same, and if I plot the spectra together in E-space alone, they are not offset. Maybe a bug?).

Neil

-----Original Message----- From: Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of ifeffit-request@millenia.cars.aps.anl.gov Sent: Thursday, July 21, 2016 8:01 AM To: ifeffit@millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 161, Issue 20

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Today's Topics:

1. demeter installation in OSX El Capitan (Ping, Yuan) 2. Re: determining reasonable fitting parameters (Bruce Ravel) 3. Re: determining reasonable fitting parameters (Bruce Ravel)

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Message: 1 Date: Thu, 21 Jul 2016 05:37:10 +0000 From: "Ping, Yuan" To: "ifeffit@millenia.cars.aps.anl.gov" Subject: [Ifeffit] demeter installation in OSX El Capitan Message-ID: Content-Type: text/plain; charset="windows-1252"

Dear all,

I recently upgraded my mac to OSX El Capitan, and tried to install demeter following the steps at https://urldefense.proofpoint.com/v2/url?u=http-3A__bruceravel.github.io_demeter_&d=CwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=oD5QfHEvBMM5YYrnfMF2YrJNX5aSKvlIRGd2B3iC9kQ&m=TCGdaYbJi7BT0F219p-mQqfSXpTu8VnSiBucuiAZxys&s=mJOf0GYWlZWRx9RR_r6Zd26d1gRzqee0VqmVe98TnjY&e=

XQuartz 2.7.9 (xorg-server 1.17.4), Xcode 7.3.1, command line tools, ?sudo port -v self update?, ?port upgrade outdated? were all OK. When I tried ?sudo port install xorg-server demeter?, it showed:

---> Computing dependencies for xorg-server

---> Cleaning xorg-server

---> Computing dependencies for demeter

---> Dependencies to be installed: ifeffit libgcc cctools llvm-3.8 ---> libcxx libffi llvm_select gmp isl ld64 ld64-latest libmpc mpfr ---> pgplot gcc5 ... (a long list)

Then after many attempts to fetch libcxx-3.7.1_0.darwin_15.x86_64.tbz2 from various websites, it showed:

Error: org.macports.archivefetch for port libcxx returned: archivefetch failed for libcxx @3.7.1_0

Error: Failed to install libcxx

Please see the log file for port libcxx for details:

/opt/local/var/macports/logs/_opt_local_var_macports_sources_rsync.macports.org_release_tarballs_ports_lang_libcxx/libcxx/main.log

The log file is attached. What should I do to fix it? Any suggestion will be appreciated.

Thanks. Yuan