- Ifeffit - millenia.cars.aps.anl.gov

Re: [Ifeffit] Ifeffit Digest, Vol 54, Issue 15
by joshua jason kas 23 Aug '07

23 Aug '07

Hi Eckhard, Add the following card to your feff.inp file. FOLP 2 0.8 Our default overlap is not so good for hydrogen, and 0.8 is the recommended value given in the documentation. There is some instability in the calculation of the densities near the nucleus, which in hydrogen, turns out to be comparable to the total density, and gives negative densities. I don't know why folp 0.8 helps, but it does. Cheers, Josh > > Message: 1 > Date: Wed, 22 Aug 2007 14:21:14 +0200 (CEST) > From: s440697(a)stud.uni-goettingen.de > Subject: Re: [Ifeffit] log1.dat & program break > To: "Bruce Ravel" <bravel(a)anl.gov>, "XAFS Analysis using Ifeffit" > <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <54988.134.76.41.165.1187785274.squirrel(a)webmail.stud.uni-goettingen.de> > > Content-Type: text/plain;charset=iso-8859-1 > > Hi Bruce, > > maybe my mail was a little bit confusing. The log1.dat from the attachment > belongs to the first problem ("negative dens "). I found this message in > the log1.dat file. > > sincerely yours, > Eckhard > >> I don't know what the lines from the log file mean. As to the program >> crashing -- Josh addressed this in his email yesterday. >> > > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany >

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iffefit compile on BlueWhite64
by Chachi Rojas 22 Aug '07

22 Aug '07

Hello list I try to install ifeffit 1.2.9 on Linux Bluewhite64 12.0 (slackware 12.0 based) PGPLOt run perfectely, ./configure ifeffit ok but when compile, error message: ... /usr/local/src/ifeffit-1.2.9/src/lib/iff_cursor.f:68: undefined reference to `_gfortran_concat_string' /usr/X11R6/lib/libgfortranbegin.a(fmain.o): In function `main': (.text+0x5): undefined reference to `_gfortran_set_args' /usr/local/pgplot//libpgplot.so: undefined reference to `_gfortran_pow_i4_i4' /usr/local/pgplot//libpgplot.so: undefined reference to `_gfortran_transfer_array' /usr/local/pgplot//libpgplot.so: undefined reference to `_gfortran_pow_r4_i4' collect2: ld returned 1 exit status make[3]: *** [ifftest1] Error 1 make[3]: Leaving directory `/usr/local/src/ifeffit-1.2.9/src/test' make[2]: *** [all-recursive] Error 1 make[2]: Leaving directory `/usr/local/src/ifeffit-1.2.9/src' make[1]: *** [all-recursive] Error 1 make[1]: Leaving directory `/usr/local/src/ifeffit-1.2.9' make: *** [all-recursive-am] Error 2 My computer: Linux chy 2.6.21.5 #1 SMP Fri Jun 15 08:49:16 EEST 2007 x86_64 Intel(R) Core(TM)2 CPU 6400 @ 2.13GHz GenuineIntel GNU/Linux Same idea about this error message, Thanks Ch -- Chachi Rojas Ayala GMC FCF UNMSM Claro:01-97489347 email:crojasa@unmsm.edu.pe chachi.rojas(a)gmail.com

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log1.dat & program break
by s440697＠stud.uni-goettingen.de 22 Aug '07

22 Aug '07

Hello, i have 2 questions. I read in the log1.dat file (from a xanes-calculation, see also attachment) negative dens 10 2 negative dens 20 2 negative dens 30 2 negative dens 40 2 What does this mean? negative dens=negative density ?? Is this a message i have to be worried about? The second problem is a program break. I modified the entry nclusx=175 to nclusx=500 in the feff84.f to make a xanes-calculation with a 328-Atoms cluster (or maybe later more). The compilation (f77 -o feff84_500 feff84_500.f) finished without messages and i started the calculation with feff84_500 but then the prompt answered with: $ feff84_500 Killed $ I did the same procedure with nclusx=400 and compiled it. With feff84_400 the calculation works... Does anyone know if there is a problem with nclusx=500? Thanks for your help and time. sincerely yours, Eckhard Bosman --------------------------------- Eckhard Bosman e.bosman(a)stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany

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Re: [Ifeffit] nclusx=500
by joshua jason kas 22 Aug '07

22 Aug '07

Hi Eckhard, For now I will only answer your question about nclusx since I have to investigate the neg dens situation. You are running out of memory when you set nclusx=500. There are two possibilities here. 1. You don't have enough RAM. I think the problem is that feff84.f on the web has some funny defaults that need to be changed. nex is another parameter which gives the number of energy points. I am guessing that it is set to 450 in your version. Set it to 150. This was the default for feff82, and should be the default for feff84. I will change the one on the web as well. 2. Your stacksize is not set to unlimited. To figure out what the stacksize is set to, type ulimit -s If it doesn't return unlimited, type ulimit -s unlimited The above commands are for bash. I think tcsh might use a different command (limit maybe?). For the negative density stuff, could you send your feff.inp file? Cheers, Josh Kas > > Hello, > > i have 2 questions. > > I read in the log1.dat file (from a xanes-calculation, see also attachment) > negative dens 10 2 > negative dens 20 2 > negative dens 30 2 > negative dens 40 2 > What does this mean? negative dens=negative density ?? Is this a message i > have to be worried about? > > The second problem is a program break. I modified the entry nclusx=175 to > nclusx=500 in the feff84.f to make a xanes-calculation with a 328-Atoms > cluster (or maybe later more). The compilation (f77 -o feff84_500 > feff84_500.f) finished without messages and i started the calculation with > feff84_500 but then the prompt answered with: > $ feff84_500 > Killed > $ > > I did the same procedure with nclusx=400 and compiled it. With feff84_400 > the calculation works... Does anyone know if there is a problem with > nclusx=500? > > Thanks for your help and time. > > sincerely yours, > Eckhard Bosman > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany >

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Feff for > 175 atoms
by joshua jason kas 20 Aug '07

20 Aug '07

Hi Eckhard, You did the right thing. nclusx is the parameter you want to change and you want to change it everywhere that it appears in the whole file. Bruce's suggestion to check the results is also good. Also, just so that you know, the code will eventually crash (or possibly not compile) if nclusx is set too large. There are some workarounds, but I'll leave that for another day. Cheers, Josh Kas On Mon, 20 Aug 2007, ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Feff for > 175 atoms (s440697(a)stud.uni-goettingen.de) > 2. Re: Feff for > 175 atoms (Bruce Ravel) > 3. Re: Feff for > 175 atoms (s440697(a)stud.uni-goettingen.de) > 4. Feff for > 175 atoms (appendix) (s440697(a)stud.uni-goettingen.de) > 5. Re: Feff for > 175 atoms (appendix) (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 20 Aug 2007 10:59:25 +0200 (CEST) > From: s440697(a)stud.uni-goettingen.de > Subject: [Ifeffit] Feff for > 175 atoms > To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> > Cc: Bruce Ravel <bravel(a)anl.gov> > Message-ID: > <41184.134.76.41.165.1187600365.squirrel(a)webmail.stud.uni-goettingen.de> > > Content-Type: text/plain;charset=iso-8859-1 > > Hello, > i tried to run feff with a atomcluster of 249 atoms (under linux) and got > this message: > > You specified a cluster of 249 atoms for the FMS calculation. > This exceeds the hard wired limit of 175 atoms. > The cluster size was reset to 175 and the calculation will continue. > > Then i made a feff-run with feff84_300.exe (under windows) with the same > 249-atomcluster. This worked fine. But is there a linux-version for 300 > atoms? Or is there a way to make a feff-run under linux with such big > cluster? > > I would be very thankful for an answer :-) > > sincerely yours, > Eckhard Bosman > > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany > > > > ------------------------------ > > Message: 2 > Date: Mon, 20 Aug 2007 08:15:14 -0500 > From: Bruce Ravel <bravel(a)anl.gov> > Subject: Re: [Ifeffit] Feff for > 175 atoms > To: s440697(a)stud.uni-goettingen.de, XAFS Analysis using Ifeffit > <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <200708200815.14582.bravel(a)anl.gov> > Content-Type: text/plain; charset="iso-8859-1" > > On Monday 20 August 2007, s440697(a)stud.uni-goettingen.de wrote: >> Hello, >> i tried to run feff with a atomcluster of 249 atoms (under linux) and got >> this message: >> >> You specified a cluster of 249 atoms for the FMS calculation. >> This exceeds the hard wired limit of 175 atoms. >> The cluster size was reset to 175 and the calculation will continue. >> >> Then i made a feff-run with feff84_300.exe (under windows) with the same >> 249-atomcluster. This worked fine. But is there a linux-version for 300 >> atoms? Or is there a way to make a feff-run under linux with such big >> cluster? >> >> I would be very thankful for an answer :-) > > Eckhard, > > This is not a version problem, per se. The issue is how the various > constants are set when Feff is compiled. When you unpack the source > code for feff, you will see a whole slew of directories. One of them > is called "HEADERS/". In that directory is a file called "dim.h". > Near the top of that file, you will find a constant called "nclusx". > In the source tarball, this parameter is set to 175, but you can > change it and recompile. > > Once you change that value to 300 (or whatever) and recompile Feff, > you should be able to run your problem on your linux machine. I > suspect (but do not know for sure) that the only difference between > the windows feff84_300.exe and the normal feff84.exe is the size of > the nclusx parameter. > > HTH, > B > > > > > -- > Bruce Ravel ---------------------------------------------- bravel(a)anl.gov > > Molecular Environmental Science Group, Building 203, Room E-165 > MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 > > Argonne National Laboratory phone and voice mail: (1) 630 252 5033 > Argonne IL 60439, USA fax: (1) 630 252 9793 > > My homepage: http://cars9.uchicago.edu/~ravel > EXAFS software: http://cars9.uchicago.edu/~ravel/software/ > > > > ------------------------------ > > Message: 3 > Date: Mon, 20 Aug 2007 16:02:58 +0200 (CEST) > From: s440697(a)stud.uni-goettingen.de > Subject: Re: [Ifeffit] Feff for > 175 atoms > To: "Bruce Ravel" <bravel(a)anl.gov> > Cc: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <43756.134.76.41.165.1187618578.squirrel(a)webmail.stud.uni-goettingen.de> > > Content-Type: text/plain;charset=iso-8859-1 > > Hello Bruce, > > thanks for your fast answer. Excuse me, for the stupid question. But i > can't find the packed (linux)source-code for feff with slew of > directories. I only found one single file, the feff84.f or the > feff84.tar.gz or the feff84.zip (which contains only the feff84.f file) on > the feff-distribution webpage. > (http://leonardo.phys.washington.edu/feff/Secure-area/Bin-Source-feff8/Sourc…) > > Thanks for your help. > Eckhard > >> Eckhard, >> >> This is not a version problem, per se. The issue is how the various >> constants are set when Feff is compiled. When you unpack the source >> code for feff, you will see a whole slew of directories. One of them >> is called "HEADERS/". In that directory is a file called "dim.h". >> Near the top of that file, you will find a constant called "nclusx". >> In the source tarball, this parameter is set to 175, but you can >> change it and recompile. >> >> Once you change that value to 300 (or whatever) and recompile Feff, >> you should be able to run your problem on your linux machine. I >> suspect (but do not know for sure) that the only difference between >> the windows feff84_300.exe and the normal feff84.exe is the size of >> the nclusx parameter. >> >> HTH, >> B > > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany > > > > ------------------------------ > > Message: 4 > Date: Mon, 20 Aug 2007 16:35:21 +0200 (CEST) > From: s440697(a)stud.uni-goettingen.de > Subject: [Ifeffit] Feff for > 175 atoms (appendix) > To: "Bruce Ravel" <bravel(a)anl.gov>, "XAFS Analysis using Ifeffit" > <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <53871.134.76.41.165.1187620521.squirrel(a)webmail.stud.uni-goettingen.de> > > Content-Type: text/plain;charset=iso-8859-1 > > Hello Bruce, > > i opened the one big feff84.f file and searched for "nclusx=175" and > changed this to "nclusx=300" in the whole file. Then i compiled it with > f77 -o and so on. I started my feff-run and it seems to be good. Is this > proceeding wise? I don't know much about such things :-/ > > Thanks for your help and time. > Eckhard > >> Eckhard, >> >> This is not a version problem, per se. The issue is how the various >> constants are set when Feff is compiled. When you unpack the source >> code for feff, you will see a whole slew of directories. One of them >> is called "HEADERS/". In that directory is a file called "dim.h". >> Near the top of that file, you will find a constant called "nclusx". >> In the source tarball, this parameter is set to 175, but you can >> change it and recompile. >> >> Once you change that value to 300 (or whatever) and recompile Feff, >> you should be able to run your problem on your linux machine. I >> suspect (but do not know for sure) that the only difference between >> the windows feff84_300.exe and the normal feff84.exe is the size of >> the nclusx parameter. >> >> HTH, >> B > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany > > > > ------------------------------ > > Message: 5 > Date: Mon, 20 Aug 2007 09:37:51 -0500 > From: Bruce Ravel <bravel(a)anl.gov> > Subject: Re: [Ifeffit] Feff for > 175 atoms (appendix) > To: s440697(a)stud.uni-goettingen.de > Cc: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <200708200937.51359.bravel(a)anl.gov> > Content-Type: text/plain; charset="iso-8859-1" > > On Monday 20 August 2007, s440697(a)stud.uni-goettingen.de wrote: >> i opened the one big feff84.f file and searched for "nclusx=175" and >> changed this to "nclusx=300" in the whole file. Then i compiled it with >> f77 -o and so on. I started my feff-run and it seems to be good. Is this >> proceeding wise? I don't know much about such things :-/ > > > That seems right to me. As a test, you could compare the result on > linux with nclusx=300 to what you ran on windows. If they are the > same then the two are equally right (or equally wrong!). > > B > > > -- > Bruce Ravel ---------------------------------------------- bravel(a)anl.gov > > Molecular Environmental Science Group, Building 203, Room E-165 > MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 > > Argonne National Laboratory phone and voice mail: (1) 630 252 5033 > Argonne IL 60439, USA fax: (1) 630 252 9793 > > My homepage: http://cars9.uchicago.edu/~ravel > EXAFS software: http://cars9.uchicago.edu/~ravel/software/ > > > > ------------------------------ > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > End of Ifeffit Digest, Vol 54, Issue 12 > *************************************** >

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Re: [Ifeffit] Update on the NSLS XAFS course
by Bruce Ravel 20 Aug '07

20 Aug '07

Hi folks, Anatoly asked me to mention that there is an XAS short course at the NSLS coming up soon: Application of XAFS to Nanocatalysis Science Location: Brookhaven National Laboratory Dates: October 25-27, 2007 Website: http://www.nsls.bnl.gov/newsroom/events/workshops/2007/exafs/ Please pass this information along to your associates and graduate students who may benefit from learning about advanced applications of XAFS technique to catalysis research. B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/

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答复: Ifeffit Digest, Vol 54, Issue 10
by Wang Ke-Fan 18 Aug '07

18 Aug '07

Hi everyone, Joji and Bruce The method advised by Joji is very effective. I transferred the data group to "C:\Program Files\Ifeffit\examples\Athena", and renamed the data group of "xafs", and then everything is OK. Thank you very much,Joji! Wang -----邮件原件----- 发件人: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] 代表 ifeffit-request(a)millenia.cars.aps.anl.gov 发送时间: 2007年8月18日 1:00 收件人: ifeffit(a)millenia.cars.aps.anl.gov 主题: Ifeffit Digest, Vol 54, Issue 10 Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Re: The IFEFFIT 1.2.10 at Win XP SP2 (Joji Kuniya) 2. Re: The IFEFFIT 1.2.10 at Win XP SP2 (Bruce Ravel) ---------------------------------------------------------------------- Message: 1 Date: Fri, 17 Aug 2007 22:37:40 +0900 From: "Joji Kuniya" <thinkpadt60(a)silk.ocn.ne.jp> Subject: Re: [Ifeffit] The IFEFFIT 1.2.10 at Win XP SP2 To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <002101c7e0d3$c8b11c00$030ba8c0@kuniya2> Content-Type: text/plain; charset="iso-8859-1" Hi Wang My name is Joji Kuniya. I encountered just as your file reading problem. I moved the file from desktop(??????) to another disk which is exist Ifeffit program, and changed the file name from Japanese (I have been using a Japanese model PC) to English. So that, Athena program successfully reads the files. I think that Athena program could not read the Chinese word in your file pass. I recommend to you that to change your analyzing file name from Chinese to English. Best regards Joji Kuniya ----- Original Message ----- From: Wang Ke-Fan To: ifeffit(a)millenia.cars.aps.anl.gov Sent: Friday, August 17, 2007 8:46 PM Subject: [Ifeffit] The IFEFFIT 1.2.10 at Win XP SP2 Hi everyone and Matt To make the problem happened to me clearer, please import the data 1-4.Dat attached and see the result. The result on my Windows XP SP2 is also attached in name of 1-4.jpg. The case may be different from others. The IFEFFIT is downloaded from "http://cars9.uchicago.edu/~ifeffit/src/ifeffit-1.2.10.exe". Wang ---------------------------------------------------------------------------- -- _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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The IFEFFIT 1.2.10 at Win XP SP2
by Wang Ke-Fan 17 Aug '07

17 Aug '07

Hi everyone and Matt To make the problem happened to me clearer, please import the data 1-4.Dat attached and see the result. The result on my Windows XP SP2 is also attached in name of 1-4.jpg. The case may be different from others. The IFEFFIT is downloaded from " <http://cars9.uchicago.edu/~ifeffit/src/ifeffit-1.2.10.exe> http://cars9.uchicago.edu/~ifeffit/src/ifeffit-1.2.10.exe". Wang

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Two simple question about Athena
by Wang Ke-Fan 15 Aug '07

15 Aug '07

Hi everyone I am a beginner about IFEFFIT. Now I have some XAFS data measured at BL13B of KEK, Japan, using 100 pixel Ge array detectors. They are named such as *.dat. edt. Is there someone from KEK and I can discuss with him on the data processing? Another question I found is that, the Athena 1.2.10 downloaded from " <http://cars9.uchicago.edu/~ifeffit/src/ifeffit-1.2.10.exe> http://cars9.uchicago.edu/~ifeffit/src/ifeffit-1.2.10.exe" can not open file like this: 10957.9 0.00489 10966.26 0.00481 10974.63 0.00469 10983.01 0.00458 ........ The left is energy, the right is mu(E) The preprocessing software often alert that "Could not read xxx (file does not exit)". Such case does not happen to version 1.2.9. I guess that the new version could not work well on Windows XP. Does some one else meet such things? Wang

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New version does not run under Win2000?
by Joji Kuniya 15 Aug '07

15 Aug '07

Hi Bruce Good morning. I tried to install your new version of Ifeffit on to my Win2000 PC, because I am using Win2000 at my office. But, I can not install it. Does the new version run only under Win XP? And, I have file opening problem just as the Dr. Wang experienced. So, I using old version (1.2.9). I can read file name before loading on Athena program under new version running. It is useful for data managing. So, I hope for clean up this problem. Thank you. Joji Kuniya

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Beamline / Scientific Positions at the Australian Synchrotron
by Chris Glover 15 Aug '07

15 Aug '07

Dear XAFS Colleagues, A number of Beamline Scientist / Scientist (10) and Beamline Scientific Support (4) positions have just been advertised at the Australian Synchrotron. Two positions are related to the XAFS beamline. I encourage you to spread this advertisement far and wide and encourage suitable persons to apply. Further details are available here: http://www.synchrotron.vic.gov.au/content.asp?Document_ID=125 Regards Chris Glover.

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Fwd: 答复: About EXAFS process software
by Bruce Ravel 14 Aug '07

14 Aug '07

Hi Wang, I am forwarding my answer to the Ifeffit mailing list. One of the most important reasons for having a mailing list is to provide a resource for people like yourself who are new to EXAFS or to EXAFS analysis using Ifeffit and the related software. The URL for the mailing list is in my earlier email to you, shown below. I *strongly* encourage you to join and to post your questions there. The reason is that there are several people who answer questions on the mailing list. This gives you the benefit of the advice of several experts. What's more, if I am busy (as I will be when beam time starts tomorrow), there are other people available to answer your questions. > I have some simple question about IFEFFIT. Recently, from > "http://cars9.uchicago.edu/~ifeffit/src/ifeffit-1.2.10.exe" I have download > the lasted version. However, it can not open the attached .dat file which > can be opened correctly by version 1.2.9. I had no problem opening those data in Athena. They are very glitchy and a bit noisy but there is nothing wrong with those data. > There are many such simple difficulties for me to learn the software. I > am like a snail climbing on the way. Is there some study video on IFEFFIT to > be downloaded? Or else, would you kind to help me process 7 data about GeSi > alloy (formed in Ge/Siquantum dots)? I have the Ge-Si FEFF file. I synpathize with the difficulty of getting started with this software. It's non-trivial to use and basically everything is written in English. I am not in a position to offer to process data for you. Our software has many hundreds of users -- I simply cannot provide that kind of support without burying myself. I will however, point you in the direction of educational materials that are available. 1. The Athena document is a good place to start: http://cars9.uchicago.edu/~ravel/software/doc/Athena/html/ You also have a copy of the document on your computer if you installed the 1.2.10 windows installer. 2. More Ifeffit-related documentation is found here: http://cars9.uchicago.edu/iffwiki/Documentation 3. The stuff on this page: http://xafs.org/Tutorials is of very high quality. 4. Many of the workshops listed here have downloadable materials that are useful: http://xafs.org/Workshops 5. There is a very handy Artemis tutorial by Scott Calvin here: http://cars9.uchicago.edu/iffwiki/HoraeSoftware#contrib It walks you through an analysis of zinc oxide -- a fairly simple system. 6. I have, in fact, started thinking about using video to teach the use of the software. My first stab at doing this can be found here: http://cars9.uchicago.edu/iffwiki/HoraeSoftware#screencasts It's not perfect, but you might find it useful. Hope that helps. When it doesn't, feel free to ask questions here on the mailing list. Regards, Bruce > thank you for your consideration! > Yours sincerely > Dr Wang Kefan > -----????----- > ???: Bruce Ravel [mailto:bravel@anl.gov] > ????: 2007?7?26? 20:18 > ???: Wang Ke-Fan > ??: Re: About EXAFS process software > On Wednesday 25 July 2007, you wrote: > > Dear Bruce Ravel: > > > > Hi! > > > > I am a newcomer for EXAFS processing software. Now I am interesting > your > > IFEFFIT. But I found that your software may be based on the FEFF, which is > > charged software. Now I want to know, whether I can deal with my EXAFS > data > > or not completely free of charge. If not, may you give me some advices in > > view of a beginner? I have a little experience on USTCXAFS3.0 (a common > > software by NSRL XAFS group, China). > Hi Wang, > You are mistaken about the licensing conditions. Ifeffit ships with > version Feff6L, which carries a license that is rather like the BSD > license. See > http://cars9.uchicago.edu/iffwiki/License > When you install Ifeffit, Feff6L will also be installed on you > computer and, as the licence clearly states, Feff6L is freely > redistributable and free of cost. > That version cannot compute XANES in the manner of Feff8, but is just > fine for EXAFS analysis. > I highly recommend that you join the Ifeffit mailing list: > http://cars9.uchicago.edu/mailman/listinfo/ifeffit/ > It is a great resource for information about Feff and Ifeffit and a > friendly place to ask questions about XAS and about the software. > It is a pleasure to hear from you. Ifeffit has lots of users, but > very few in any of the east asian countries. I am very pleased to > hear that our community is growing in China. ;-) > Regards, > Bruce > -- > Bruce Ravel ---------------------------------------------- bravel(a)anl.gov > Molecular Environmental Science Group, Building 203, Room E-165 > MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 > Argonne National Laboratory phone and voice mail: (1) 630 252 5033 > Argonne IL 60439, USA fax: (1) 630 252 9793 > My homepage: http://cars9.uchicago.edu/~ravel > EXAFS software: http://cars9.uchicago.edu/~ravel/software/ -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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Re: [Ifeffit] Ifeffit Digest, Vol 54, Issue 5
by ssanche3＠uiuc.edu 13 Aug '07

13 Aug '07

Hello again, I removed the artemis projects and the autosave file from C:\Program Files\Ifeffit\horae\stash\. The problem still presists. Everytime the window opens to either save a project or open a new data set Artemis crashes. Is there anything else I can do? Sincerely, Sergio Sanchez ---- Original message ---- >Date: Mon, 13 Aug 2007 12:00:01 -0500 >From: ifeffit-request(a)millenia.cars.aps.anl.gov >Subject: Ifeffit Digest, Vol 54, Issue 5 >To: ifeffit(a)millenia.cars.aps.anl.gov > >Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > >To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > >You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > >When replying, please edit your Subject line so it is more specific >than "Re: Contents of Ifeffit digest..." > > >Today's Topics: > > 1. Re: problems in the current version of Artemis for Windows > (scalvin(a)slc.edu) > 2. EXAFS Divination Set results (scalvin(a)slc.edu) > 3. xanes feff8 sulfur (s440697(a)stud.uni-goettingen.de) > > >---------------------------------------------------------------------- > >Message: 1 >Date: Sun, 12 Aug 2007 21:50:30 -0400 (EDT) >From: scalvin(a)slc.edu >Subject: Re: [Ifeffit] problems in the current version of Artemis for > Windows >To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> >Message-ID: <1443.69.124.51.122.1186969830.squirrel(a)mail.slc.edu> >Content-Type: text/plain;charset=iso-8859-1 > >Hi Bruce (and others, if the spam filter lets this through), > >At 10:36 AM 8/1/2007, you wrote: > > >1. The most serious bug is a scenario where Artemis simply hangs when > you start it. > In the current version, there is bug in the place where Artemis > checks for abandoned projects, resulting in the behavior described > above. For now, the work-around is to close the Artemis console > window then, using your file manager, look at this folder: > C:\Program Files\Ifeffit\horae\stash\ > In that folder you should find several folders with names like > artemis.project.0 > artemis.project.1 > and so on. Toss each of those folders into the recycling bin and > try starting Artemis. It should work now. > >I've found that I also have to remove the artemis.autosave file or it >still won't work. Rather than putting it in the recycle bin, I put it in >another folder, and then have Artemis open it as if it were a regular >project. Voila! I can still recover the project... > >--Scott Calvin >Sarah Lawrence College > > > > >------------------------------ > >Message: 2 >Date: Sun, 12 Aug 2007 22:00:56 -0400 (EDT) >From: scalvin(a)slc.edu >Subject: [Ifeffit] EXAFS Divination Set results >To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> >Message-ID: <1481.69.124.51.122.1186970456.squirrel(a)mail.slc.edu> >Content-Type: text/plain;charset=iso-8859-1 > >Hi all, > >I thought you might want to know about the first results from the "EXAFS >Divination Set" project I've been plugging. I don't think the results will >be any surprised to the veterans on this list, but might give novices an >idea of what's possible. > >To briefly recap, my students made up mixtures of various iron compounds >in various proportions, and then I analyzed them "blind." The idea was to >see how well XAFS analysis as practiced by an "expert'" can do in that >kind of case. Unfortunately, unbeknownst to me, the standards were poorly >prepped (i.e. they were very uneven). So these results show what can be >done with poor samples. I'm planning a follow-up for this fall using an >entirely new set of samples and standards prepped as carefully as we can. >Presumably better samples will generate more accurate results. >Nonetheless, it's nice to know what can be done under conditions that are >far from ideal. > >The first two samples I analyzed were mixtures of known compounds in >unknown amounts (iron and hematite in one case; iron, goethite, and >humboltine in the other). My analysis gave the correct percent composition >to within 15 percentage points in all cases. > >The next four samples were mixtures of two or three compounds from a list >(iron, hematite, goethite, humboltine, FeO, lepidocrocite, and magnetite). >I didn't know which compounds were chosen, whether there were two or >three, and how much of each. In two of the four cases I correctly >identified the compounds present. In one case I identified two of the >three compounds, and noted that there might be a third present in a small >concentration but that I couldn't confirm that; the three compounds proved >to be present. In the last case I correctly identified the majority >compound but misidentified the minor contributor. In three cases I found >the correct percent compositions to within 10 percentage points; the last >was off badly. > >The next three samples involved a compound completely unknown to me mixed >with one or two compounds known to me. I correctly identified the class of >the completely unknown compound. In two cases the percent compositions I >found were correct within 10 percentage points; the other within 16. > >The last sample was a mixture of the complete unknown with one or two >compounds chosen from the list, but without me knowing which ones. As >already indicated, I correctly identified the class of the complete >unknown. I also identified one of the two other compounds as definitely >present and the other as most likely if there were a third compound >involved. Percent compositions for this sample were not accurate. > >You could therefore argue that this shows that bad data yields bad >results. But I'd tend to look at it another way--even questionable data >can yield pretty good results. In all cases but one the substances were >correctly identified (twice provisionally as a possible minor >contributor), despite the fact that many of the candidate substances are >structurally similar in that they involve octahedrally coordinated iron. >Percent compositions were usually good rough guides, although on occasion >they went astray. > >I'll leave these data up at > >http://xafs.org/EXAFS_Divination_Set > >and let you know when I get the high-quality follow-up project posted... > >--Scott Calvin >Sarah Lawrence College > > > >------------------------------ > >Message: 3 >Date: Mon, 13 Aug 2007 13:00:19 +0200 (CEST) >From: s440697(a)stud.uni-goettingen.de >Subject: [Ifeffit] xanes feff8 sulfur >To: ifeffit(a)millenia.cars.aps.anl.gov >Message-ID: > <51243.134.76.41.165.1187002819.squirrel(a)webmail.stud.uni-goettingen.de> > >Content-Type: text/plain;charset=iso-8859-1 > >Hello! > >Does anybody know a person, who has experience respective the topics >xanes+feff8 and sulfur K-Edges? >I would be very thankful for an answer :-) > >sincerely yours, >Eckhard Bosman > > >--------------------------------- >Eckhard Bosman >e.bosman(a)stud.uni-goettingen.de >+49 (0)551-39-14441 >Raum: E0.104 >Institut f?r R?ntgenphysik >Friedrich-Hund-Platz 1 >37077 G?ttingen >Germany > > > >------------------------------ > >_______________________________________________ >Ifeffit mailing list >Ifeffit(a)millenia.cars.aps.anl.gov >http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > >End of Ifeffit Digest, Vol 54, Issue 5 >**************************************

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xanes feff8 sulfur
by s440697＠stud.uni-goettingen.de 13 Aug '07

13 Aug '07

Hello! Does anybody know a person, who has experience respective the topics xanes+feff8 and sulfur K-Edges? I would be very thankful for an answer :-) sincerely yours, Eckhard Bosman --------------------------------- Eckhard Bosman e.bosman(a)stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany

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k range in ARTEMIS fitting
by Yuan Ping 13 Aug '07

13 Aug '07

Hello Bruce, Thank you for sharing your software. I found IFEFFIT in google and installed it recently in my MAC OSX computer. Trying to learn how to use it, I took a sample chi_k data (Al, k-edge) and played with the fitting in Artemis. One problem I can't solve by myself is that no matter how I chose the k range, r range, dr, dk, the fitting always stops at k~ 3 even though the data covers k= 1-8. So in the plot, the fit curve is much shorter than the data. Is this a plotting problem or a fitting problem? I've saved and attached the project to this email. Thank you very much for your attention. Yuan

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Regarding dopant additions in ATOMS
by Andrew Campos 02 Aug '07

02 Aug '07

Hi everyone, I am having an issue trying to figure out a way to simulate the XANES environment using FEFF 8.4 for some catalyst we are working with. What I am trying to do is use different structures from a crystal database which are from the Rietveld Structure Refinement method from the XRD patterns. The issue I'm having is trying to account for vacancies, which when compiling the crystal structure in ATOMS I think I am allowed to have 9 dopants (from the ATOMS manual, however it is saying there is an error past five dopants, all of which are null, but that is irrelevant I guess) " *** Warning at line 13 You have exceeded the maximum number of dopants. ATOMS will ignore this and all further dopants.-" I'm wondering if there is a better way to account for site occupancies <1, or whether this is altogether a bad idea to try and simulate the XANES environment in the first place. ATOMS is a great program however I might be doing something wrong. I appreciate any insight anyone can give in this! Sincerely, Andrew Campos

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Iron(III) carboxylate structures
by Scott Calvin 01 Aug '07

01 Aug '07

Hi all, Anyone out there have a structure (or a reference to a structure) for a carboylate salt of iron(III), e.g. iron(III) acetate or iron(III) citrate? The closest I've found is a really short Nature article from 1965, but I'd like something more quantitative. I'm particularly interested in the Fe-Fe coordination and distance. --Scott Calvin Sarah Lawrence College P.S. The mailing list's spam filter has decided that when I send messages from home I am actually engaged in something shady and is blocking me. This is the last day I know I'll be at SLC for a while, so I'm likely to have a hard time responding via the list until this gets straightened out. It's just the Ifeffit list, though--I can still send to people inside the ANL firewall with no problems.

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problems in the current version of Artemis for Windows
by Bruce Ravel 01 Aug '07

01 Aug '07

Hi, I rolled out a new version of Artemis in time for last week's XAFS Summer School at the APS. Unsurprisingly, a few bugs cropped up during the course of the week. Three of them are serious enough that I wanted to offer some advice on how to work around them until I manage to fix them. All three of these problems affect Windows users and appear not to affect Mac or linux users. 1. The most serious bug is a scenario where Artemis simply hangs when you start it. The symptom is that the console window appears, followed by the splash screen. Then Artemis' main windows fails to appear. The bug involves how I attempt to clean up when Artemis finds evidence of a large number of abandoned projects. In normal operation, Artemis uses disk space in a special folder to organize the data, feff, and other files associated with a project. When you exit Artemis normally, that folder is zipped up into a project file and removed from disk. When Artemis exits abnormally, the folder can be left in place. When Artemis notices four such apparently abandoned folders, it posts a dialog box offering to clean up the mess before continuing. In the current version, there is bug in the place where Artemis checks for abandoned projects, resulting in the behavior described above. For now, the work-around is to close the Artemis console window then, using your file manager, look at this folder: C:\Program Files\Ifeffit\horae\stash\ In that folder you should find several folders with names like artemis.project.0 artemis.project.1 and so on. Toss each of those folders into the recycling bin and try starting Artemis. It should work now. 2. A problem with similar symptoms might happen on Vista. If you do not have sufficient privilege to write files to C:\Program Files\Ifeffit\ then Artemis' splashscreen will appear then disappear without Artemis' main window appearing. For the Vista user, the solution to this problem is either to run Artemis with higher privilege (which may be frowned upon by the people who administer your computer) or to reinstall Ifeffit into a location where you have write privilege. 3. Many people have noticed that, after using the "Write special output" item in the Theory menu (which can be used to save an atoms.inp file, a feff.inp file, or other kinds of files), you are unable to save the file by clicking the "Save" button. The work around is to select the entire contents of the palette using the mouse or Control-a and then to cut-and-paste the contents into Notepad or Wordpad. I am hard at work on these and many other problems (see http://cars9.uchicago.edu/iffwiki/HoraeToDoList) and am hoping to make an update of the windows package and a new release of the tarball next week. Until then, hopefully this message will help you work around the most serious problems in the current version of Artemis. Regards, B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/

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Bug in Artemis 0.8.010?
by Joji Kuniya 31 Jul '07

31 Jul '07

Hi Bruce Thank you for new version of Artemis. It works so good. But there is a problem on my PC working. Artemis makes feff.inp files on the screen, but I can not save it. When I click save button on the Artemis palette, my PC only says only "ping". And, in the Echo palette, there is a message that "Artemis trapped one or more errors! Error message dumped to screen". Is there some good idea to solve thins problem? Thank you Joji Kuniya

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Debye Waller factors for Water Molecules
by Paul Fons 30 Jul '07

30 Jul '07

I am analyzing some Zn organo-metallic protein complexes and have take EXAFS data at low temperature at the Zn edge. I am now in the midst of trying to fit the data. For the mean squared relative displacement terms, I am using Grant's DFT parameterizations for the Zn-cysteine system. This is working fine. In one of my complexes, I also have a water molecule within the "first shell". Does anyone have a suggestion for a reasonable MSRD term for this (at 20 K)? Paul Dr. Paul Fons Nano-Optics Reseach Team Team Leader National Institute for Advanced Industrial Science & Technology METI Center for Applied Near-Field Optics Research (CANFOR) AIST Central 4, Higashi 1-1-1 Tsukuba, Ibaraki JAPAN 305-8568 tel. +81-298-61-5636 fax. +81-298-61-2939 email: paul-fons(a)aist.go.jp The following lines are in a Japanese font 〒305-8562 茨城県つくば市つくば中央東 1-1-1 産業技術総合研究所近接場光応用工学研究センター近接場光基礎研究チーム　チーム長ポール・フォンス

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Basic question in XANES calculation
by Joji Kuniya 27 Jul '07

27 Jul '07

Dear Sirs I am a beginner in XANES analysis. I tried to XANES simulation of Pt by Artemis program. Artemis stopped the calculation by memory limitation. I tried to down cluster size and RMAX parameter, and added "NLEG 4" after FMS sentence on feff.inp. But Artemis stopped the calculation with the same warning again. Please teach me how to make a good feff.inp file for XANES analysis. My PC is a notebook type PC(ThinkPad T60 with 2G memory). Thnak you. Joji Kuniya

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PPC Macintosh version of Horae 65 on SourceForge
by Paul Fons 25 Jul '07

25 Jul '07

I have made a new Macintosh installer for the PPC version of Horae 065 available on sourceforge. It would be neat if it could be copied to the cars download list in the wiki as well. Let me know if there are any problems. It seems to work fine on my end. As there are now two versions, a PPC and an Intel version, I have included PPC in the installer name, e.g. Ifeffit-1.2.9-Mac10.4_PPC_horae65_pkg.dmg Paul p.s. perhaps we should put the Horae 065 installer for Intel on the SourceForge site as well?

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[Fwd: Re: Mac intel OSX - Feff6 whereabouts]
by Katie Evans 24 Jul '07

24 Jul '07

Thanks for the advice, but sadly it didn't work. I also tried deleting the whole .horae and Perl folders and then reinstalling iXAFS, but that didn't help either. I checked the artermisrc file and it does say feff6 in the correct place, it just doesn't seem to be able to find feff6. Any more tips? Cheers, Katy ---------------------------- Original Message ---------------------------- Subject: Re: [Ifeffit] Mac intel OSX - Feff6 whereabouts From: "Jeff Terry" <terryj(a)iit.edu> Date: Tue, July 17, 2007 6:53 am To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> -------------------------------------------------------------------------- Hi Katy, I ran into this problem about two weeks ago. I have no idea why, it had worked fine for a few months before that. Paul's suggestion worked for me. Jeff On Jul 16, 2007, at 3:09 PM, paul fons wrote: > I can't say I have had this problem with either of my Intel Macs, > but I do know a solution that seems to have worked for others... that is to delete the preferences file for artemis which is located in your home directory under ".horae" and is named "artemisrc". Note that the "." (dot) in the directory name. This causes the finder and the default unix file listing "ls" command to not output the name as such preference files are considered "noise". To > delete the preference file you should run the command "rm ~/.horae/ artemisrc". This hopefully will help things... > Paul > On Jul 16, 2007, at 2:46 AM, Katy Evans wrote: > >> Hi, >> >> Apologies if this question has a very simple answer but I can't work it out. I installed the iXAFS package onto my new Mac (OSX 10.4.8) and almost everything works very well and it is very >> pleasant to use so thankyou. >> >> BUT Feff6 won't run. >> >> I can fit to existing Feff calculations but I can't make new ones, from .inp files that used to work on my other computer, or from quick first shell calculations. >> >> The message from Artemis starts 'This error is probably due to having Artemis configured incorrectly and so it does not know how to run Feff on your computer...' and goes on to say that I should check the value of the Feff executable in Preferences, and set it to Feff6. So I checked it and it was indeed Feff6. >> >> I looked for Feff6 on my computer and could only find a Feff6.atp file in the Perl directory (/Library/Perl/5.8.6/darwin-thread- multi-2level/Xray/atp) - should there be anything else? I tried typing this address into the box for the Feff executable option but this didn't help. >> >> I tried to remove everything and reinstall from the disk image but I am not sure if that was successful since I still only got the option to 'upgrade' when I clicked on the installer package. Where are all the things I need to remove if I want to get rid of the old version? >> >> Thankyou, Katy >> >> >> Katy Evans Dept. App. Geol. >> k.evans(a)curtin.edu.au Curtin University >> Tel: 0061 8 9266 4682 Bentley >> Fax: 0061 8 9266 3153 GPO Box U 1987, WA6845 >> >> >> >> >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit(a)millenia.cars.aps.anl.gov >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > Paul Fons > Team Leader > Nano-Optics Research Team > paul-fons(a)aist.go.jp > > Center for Applied Near-Field Optics > National Institute of Advanced Industrial Technology > Tsukuba Central 4, Higashi 1-1-1 > Tsukuba, Ibaraki Japan 305-8562 > > tel. +81-298-61-5635 > fax. +81-298-61-2939 > > The following lines are in a Japanese font > ã305-8562 è¨åçã¤ãã°å¸ã¤ãã°ä¸å¤®æ± 1-1-1 > ç£æ¥æè¡ç·åç ç©¶æ > è¿æ¥å ´åå¿ç¨å·¥å¦ç ç©¶ã»ã³ã¿ã¼ > è¿æ¥å ´ååºç¤ç ç©¶ãã¼ã ããã¼ã é· > ãã¼ã«ã»ãã©ã³ã¹ > > > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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Athena 0.8.053, Artemis 0.8.010, Hephaestus 0.16
by Bruce Ravel 22 Jul '07

22 Jul '07

Hi folks, Just in time for the APS XAFS summer school, I am pleased (and relieved!) to release the latest source code for my XAS analysis programs Athena, Artemis, and Hephaestus. Here is a discussion of the new features: http://cars9.uchicago.edu/iffwiki/HoraeVersion065 Tarballs with the new source code can be found at my web site and at SourceForge. Matt and I are very close to having a new installer package for Windows. We will make an announcement when it hits SourceForge and the Ifeffit website. Hopefully packages for Mac/Motorola, Mac/Intel, and debian will be available soon. This release features LOTS of fixed bugs and user interface improvements to all three programs. The biggest new feature in Athena is the project selection dialog, which is described here: http://cars9.uchicago.edu/~ravel/software/doc/Athena/html/import/projsel.ht… Hephaestus sports an interesting new tool for helping you select the correct fluorescence filter: http://cars9.uchicago.edu/~ravel/software/doc/Athena/html/hephaestus.html#p… As always, let me know about any comments, suggestions, observations, or bug reports you might have. Thanks to everyone who helped with this release. Regards, B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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feff6 and mac intel os x
by Katy Evans 18 Jul '07

18 Jul '07

Yay it works. I got the address for Feff6 by doing 'Show package contents' and then typed it into the Feff6 executable box, with Feff6 included at the end. And its all good. Thankyou for the suggestions and quick responses. Cheers, Katy Katy Evans Dept. App. Geol. k.evans(a)curtin.edu.au Curtin University Tel: 0061 8 9266 4682 Bentley Fax: 0061 8 9266 3153 GPO Box U 1987, WA6845

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