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

Rutile Rbkq remove question.
by 沛昌蔡 16 Mar '08

16 Mar '08

To Dear authors: We have a Rbkg question about Rutile, and in order to demonstrate these questions more clearly, we make it up on attach .ppt file, and thanks for your great helping before. Pei ___________________________________________________________________ 付費才容量無上限？Yahoo!奇摩電子信箱2.0免費給你，信件永遠不必刪！ - 馬上體驗！

4 3

switching to FEFF8 in Artemis
by Matthew Marcus 11 Mar '08

11 Mar '08

I have FEFF8 and would like to get Artemis to use it for EXAFS calculations. I figured out how to use the Edit Preferences menu to point Artemis to the executable and how to get the ATOMS module to use the FEFF8_EXAFS template to generate feff.inp files which result in the generation of feffNNNN.dat files. What doesn't work is that QFS still uses the feff6 template. Without doing something nasty like overwriting the feff6 template with a copy of the feff8 template, how can I get the whole system to work with feff8? Also, I found that when simulating Pu3Ga (a simple Cu3Au structure) out to 10A, feff8 chucked up an error about too many paths, while feff6 did it happily. Is there a way to fix that? How much difference does using feff8 make in terms of proper description of MS paths for k>2, anyway? Do I really win by going through the trouble? mam

2 2

Re: [Ifeffit] Compiling Feff 8.4 on Linux
by prange 04 Mar '08

04 Mar '08

> Hi Adam, Feff 8.4 currently does not work with gfortran, but people have successfully used g95 (http://www.g95.org/) which is also free and open source, with feff 8.1 and 8.4. Good luck, Micah Prange University of Washington Physics > Hi all, > > I have having difficulty compiling feff 8.4. I am using gcc version > 4.1.1 20070105 (Red Hat 4.1.1-52) on Scientific Linux 5.0. It > compiles but gives many warnings like: > Warning: Obsolete: arithmetic IF statement at (1) > In file FEFF810.F:4208 > > if (i-1) 85,85,83 > > The compile finished however and I tried to run it. The input file > was a BN example file that came with Feff 8.1. It runs for a little > while and stops with: > Done with module 1: potentials. > Calculating LDOS ... > At line 47994 of file feff84.f > Fortran runtime error: Bad value during integer read > > I compiled using: gfortran -O2 -o feff84 feff84.f > > Has anyone seen this sort of thing? Or compiled Feff 8.4 with > gfortran? I did the same with feff 8.1 and it compiled and ran > correctly. > > Cheers, > Adam > > -- > ---------------------------------------------------------- > Dr. M. Adam Webb > HASYLAB at DESY > Notkestrasse 85 > D-22607 Hamburg > Germany > > Phone: +49 40 8998-1994, Fax: +49 40 8998-2787 > E-mail: adam.webb(a)desy.de > -----------------------------------------------------------

2 1

Compiling Feff 8.4 on Linux
by Adam Webb 04 Mar '08

04 Mar '08

Hi all, I have having difficulty compiling feff 8.4. I am using gcc version 4.1.1 20070105 (Red Hat 4.1.1-52) on Scientific Linux 5.0. It compiles but gives many warnings like: Warning: Obsolete: arithmetic IF statement at (1) In file FEFF810.F:4208 if (i-1) 85,85,83 The compile finished however and I tried to run it. The input file was a BN example file that came with Feff 8.1. It runs for a little while and stops with: Done with module 1: potentials. Calculating LDOS ... At line 47994 of file feff84.f Fortran runtime error: Bad value during integer read I compiled using: gfortran -O2 -o feff84 feff84.f Has anyone seen this sort of thing? Or compiled Feff 8.4 with gfortran? I did the same with feff 8.1 and it compiled and ran correctly. Cheers, Adam -- ---------------------------------------------------------- Dr. M. Adam Webb HASYLAB at DESY Notkestrasse 85 D-22607 Hamburg Germany Phone: +49 40 8998-1994, Fax: +49 40 8998-2787 E-mail: adam.webb(a)desy.de -----------------------------------------------------------

2 1

feff82 issue with perovskites
by Francesco Giannici 03 Mar '08

03 Mar '08

Hi all, when calculating paths around Ba (K-edge) in the cubic perovskite BaZrO3, the third path (Ba-Ba) is totally screwed up in the 2.6 - 3.8 ang^-1 range, with amplitude going up to 1000. You can find the input file at http://giannici.altervista.org/feff.inp Actually, this is also the case of Gd:BaCeO3, substituting one Gd for one Ce, and calculating paths for the Gd K-edge: the Gd-Ba path shows the same issue. This applies to Feff8.2 on Debian, Fedora, and MacOSX 10.4.11. I found that playing around with FOLPs seems to help, but I´m not very confident with that, and I´d like to hear your opinion on what the cause could be. (Yeah, just throwing away all those low-k data would also be a solution). On the other hand, Zr and In K-edge in Ba(In,Zr)O3 work just fine, as do Ce, Ba, Y and In K-edges in Ba(Y/In,Ce)O3. Also Gd K-edge in Gd2O3 works fine. Cheers from Stuttgart, -- Francesco Giannici Dip. di Chimica Inorganica e Analitica Università di Palermo / ISMN-CNR giannici(a)pa.ismn.cnr.it

2 1

Query regarding inequivalent sites in the EXAFS fitting
by Bindu R. 29 Feb '08

29 Feb '08

Dear Bruce, Could you please tell me if there is an option to do the EXAFS fitting for a compound having the absorbing atoms at two inequivalent crystallographic sites. For example, In Ca3Co2O6 compound, the Co ion occupies two inequivalent crystallographic sites with the Co1-O bond distance at 1.960 and Co2-O at 2.09 Ang. How does one invoke the contribution of both the bond distances in the first shell fitting? Best regards Bindu Dr.Bindu R. Visiting Fellow DCMP&MS Tata Institute of Fundamental Research Homi Bhabha Road Colaba Mumbai-400 005 India Mobile-919892536830 --------------------------------- 5, 50, 500, 5000 - Store N number of mails in your inbox. Click here.

4 7

phase shift correction
by Bindu R. 24 Feb '08

24 Feb '08

Could you tell me... Why the peak in the Fourier transform of the experimental spectrum is less than the actual one. Why it is required to include the scattering phase shift correction in the experimental one? As it is expected that the experimental one should show the actual bond length. Bindu Dr.Bindu R. Visiting Scientist DCMP&MS Tata Institute of Fundamental Research Homi Bhabha Road Colaba Mumbai-400 005 India Mobile-919892536830 --------------------------------- Forgot the famous last words? Access your message archive online. Click here.

6 8

Re: [Ifeffit] thanks for your posting
by Matt Newville 23 Feb '08

23 Feb '08

Hi Mustafa, On Fri, Feb 22, 2008 at 1:13 PM, Mustafa Hussein <mustafa.hussein86(a)yahoo.com> wrote: > Dear Prof Newville, > > Thanks for your reply. I have some questions, I am listing them below, OK. I'm going to forward with to the mailing list as well. > I am simulating the excited state dynamics of two platinum atoms, can I > specify two atoms as absorbing atoms? or I have to re-run the calculation > again to average over the two sites of absorption? You have to re-run the calculation again. > I used the Atoms.inp Archive, but I did not arrive at a molecule that might > be similar to mine. > So I need to build an input file? it is okay, I think I can deal with shell > scripting. That's fine. Using Pt metal might be a good place to start too. > What is meant by HOLE? and the values 1 and 1.0 are the default or they can > be changed? and at what basis? In HOLE 1 1.0 the first '1' means "Use the K edge (1s electron)" which is one of the most common edges used for EXAFS. For Pt you may want to simulate the more-commonly-measured L3 edge, which would use HOLE 4 The '1.0' means "multiply by a constant factor of 1.0", which is there to allow one to put in a factor (usually called S02) that multiplies the calculated EXAFS. For now, leave it as 1.0 -- it can be dealt with later or ignored for a pure simulation. There is some documentation for this on the Feff web page. > What do the 0.00000 coordinates for the absorbing atom mean? I suppose they > mean the atom is centered in a computational box or something, I do not know > exactly!! Feff needs only atomic coordinates of a "cluster of atoms" -- it could be a molecule, part of a crystalline solid, or coordinates from a simulation for a liqud, glass, etc. It does not need or implicitly impose periodic boundary conditions. So the coordinates are all in Angstroms, but relative to some arbitrary origin. It's common to put the absorbing atom at 0,0,0, but it is not necessary: "ipot = 0" specifies the absorbing atom. If you can generate x,y,z coordinates in Angstroms from your simulation, just use those. > You input six oxygen atoms, what are they? all bonded to two Mn atoms?? or > they are pertinent to solvent molecules? For the example I gave, those oxygens were bonded to the Mn. For EXAFS it generally does not matter a great deal whether the atoms are bonded or not, though for a gas or liquid 'residence time' is a factor, and the cluster should reflect a "snapshot" of the atomic arrangement on the timescale of the EXAFS measurement (which is femto-seconds). In many cases, the solvent is visible, especially for metals in water -- the hydration shell is seen. > I quote "generally feff needs no more than a few hundred atoms", of the > molecule in question, or including solvent molecules too? Actually, I am > doing my simulation in the gas phase, would this be okay with the input > requirements? Oh, sure. One potential (pun intended, sorry!) issue is that Feff does a real space calculation of the atomic potentials for the atoms in your cluster. For a gas phase (or non-condensed molecule) the 'emptiness' on the outside of the cluster can make the calculation a little less reliable. In my experience, I often put a few extra waters (well, O atoms) around a small molecule just to help the calculation. Also, note that for Feff6 that comes with Ifeffit/Artemis, it's recommended to take out all the H atoms -- they aren't see by the x-rays anyway and make the potentials calculation harder. I'm hope someone from the mailing list might be able to add more insight on simulations for small molecules.... Hope that helps, --Matt

1 0

Re: [Ifeffit] Ifeffit Digest, Vol 60, Issue 4
by joshua jason kas 22 Feb '08

22 Feb '08

Another way to get feff to run is to define the stoichiometry. I found that the following cards work. Change the SCF definition to the following SCF 3.46808 0 30 0.05 and change the potential definition to POTENTIALS * ipot z [ label l_scmt l_fms stoichiometry ] 0 26 Fe -1 -1 1 1 26 Fe -1 -1 1000 2 29 Cu -1 -1 1 This makes feff assume that there are many Fe atoms for each Cu atom, which was what I was assuming from your feff.inp. Cheers, Josh > Message: 1 > Date: Thu, 21 Feb 2008 13:52:31 -0600 > From: "Matt Newville" <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] problem with feff.inp > To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <b8522e3d0802211152p6fa9c908v24ba67bc2dfc81b2(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > It looks like the SCF calculation is having a hard time with the new > potential. The input file you sent only has atoms out to 2.48 Ang > (though perhaps you truncated it when posting???), but the > > SCF 4 0 30 0.2 1 > > in your feff.inp means to make a self-consistent potential out to 4 > Ang. Without any atoms out that far, I can imagine it would have > problems. I think you'll probably need a larger cluster than a > single shell for a reasonable XANES simulation. > > Hope that helps, > > --Matt >

1 0

sorting files in Athena
by Dominik Samuelis 22 Feb '08

22 Feb '08

Hi Dariusz, > I use Iffefit under Win XP, and every time when I open (import) more > files I have them in such order: 1, 11, 12, 13, ... , 19, 2, 20, 21, 22, > ... , 29, 3, 30, 31 ... etc. > So, my question is if there is some "hidden" way to sort automatically > files during importing or in the menue. Do you know something about? Is > the sorting lexigraphical (from Windows)? this is a typical problem with the Windows file selection dialog. Windows always puts the file, which is currently selected, at the first position of the files list. Now, when you're shift-clicking on your last file, you automatically select this one. That's why file 31 is in first position. The easiest workaround for this issue is to select your files backwards, i.e. first click on file 31, then shift-click on file 1. Now, with HASYLAB files, it gets a little more complicated, due to filenames like scan_00001rxx, where xx is the scan number during a QEXAFS scan. I usually just open them in two chunks, one with xx=1-9 and then xx=10-99. This way, you can use the lexical sorting of Windows. Cheers, dominik -- Dipl.-Ing. Dominik Samuelis samuelis(a)pc.rwth-aachen.de Physikalische Chemie I RWTH Aachen University Phone: +49-241-80-94840 Fax: +49-241-80-92128 Landoltweg 2 52074 Aachen Germany

4 4

theoretical EXAFS spectra
by Mustafa Hussein 22 Feb '08

22 Feb '08

Dear all, I am doing a Car-Parinello MD simulation, and I want to generate an EXAFS spectrum using the MD trajectory data. I am not familiar with the realm of XAS data analysis software. I need to know what software to use (FEFF, IFEFFIT, etc, what is the difference?) and is there some interface that helps me to build input files easily (I am having very little time)? and some other plotting commands that can produce nice plots? any help is appreciated Sincerely, Mustafa Mustafa Hussein Muhammad Independent Research Student Quantum Chemistry Senior Undergraduate Faculty of Pharmacy Minia University Minia 61511, Egypt Cell: + (20) 10 187 6193 --------------------------------- Looking for last minute shopping deals? Find them fast with Yahoo! Search.

2 1

sorting files in Athena
by Zajac, Dariusz 22 Feb '08

22 Feb '08

Hi, I can not find one small thing - sorting files in Athena - it makes me crazy ;) I work with QEXAFS data - usualy few tens of files or even more. Files are named in such way: "file_name"rXX.fio where XX is next file number (1, 2, 3, ... ,10, 11, 12, ... , 20, 21, etc.). I use Iffefit under Win XP, and every time when I open (import) more files I have them in such order: 1, 11, 12, 13, ... , 19, 2, 20, 21, 22, ... , 29, 3, 30, 31 ... etc. So, my question is if there is some "hidden" way to sort automatically files during importing or in the menue. Do you know something about? Is the sorting lexigraphical (from Windows)? another problem which apears, is the limitation of the memmory... thanks for answer and greetings kicaj ------------------------------------------------------------------------ Zajac Dariusz A. Deutsches Elektronen-Synchrotron -Hasylab phone: +49-40-8998-2932 Notkestr. 85 fax: +49-40-8998-2787 22607 Hamburg e-mail: Germany ------------------------------------------------------------------------

3 5

Re: [Ifeffit] problem with feff.inp
by Matt Newville 21 Feb '08

21 Feb '08

It looks like the SCF calculation is having a hard time with the new potential. The input file you sent only has atoms out to 2.48 Ang (though perhaps you truncated it when posting???), but the SCF 4 0 30 0.2 1 in your feff.inp means to make a self-consistent potential out to 4 Ang. Without any atoms out that far, I can imagine it would have problems. I think you'll probably need a larger cluster than a single shell for a reasonable XANES simulation. Hope that helps, --Matt

1 0

problem with feeff.inp
by Sebastiano Cammelli 21 Feb '08

21 Feb '08

Dear I have some problem with a very easy simulation. Everytime I try to introduce a potential with more elements, for instance POTENTIALS 0 26 Fe 1 26 Fe 2 29 Cu the program stops the simulation with a message that I do not understand and that is attached to this mail. This 'weird' behavior does not happen with a monoatomic potential like POTENTIALS 0 26 Fe 1 26 Fe and in this second case everything works perfectly. I would be very glad if you will have any suggestion. Thank you in advance Sebastiano Cammelli

1 0

problem with feff.inp
by Sebastiano Cammelli 21 Feb '08

21 Feb '08

Dear I have some problem with some very easy simulations with FEFF. Everytime I introduce a second element in the matrix in this way POTENTIALS 0 26 Fe 1 26 Fe 2 29 Cu the simulation does not work and it stops with a message that you can read in the attached document. But the program works perfectly with the monoatomic potential POTENTIALS 0 26 Fe 1 26 Fe I do not understand what there is written in the feff-message, so I will appreciate any suggestion. Thank you in advance for your precious help. Sebastiano Cammelli

1 0

Background Subtraction
by Aimee Morey 07 Feb '08

07 Feb '08

Dear All, I don't know if I am just overlooking this feature in Athena, but I would like to view my pre- and post-edge lines for background subtraction along with my experimental data. Is this feature possible with this software and does anyone have a suggestion on how to do this? Any help would be greatly appreciated, Aimee -- Aimee M. Morey Graduate Assistant Department of Chemistry, U-3060 University of Connecticut 55 North Eagleville Rd Storrs, CT 06269-3060 Phone # (860) 486 - 6567 Fax # (860) 486 - 2981 "All you need is love, but a little chocolate now and then doesn't hurt" - Lucy van Pelt (Peanuts)

3 3

Athena installation
by cserhati csaba 30 Jan '08

30 Jan '08

Dear All, I installed the horae66 package on SUSE Linux 10.2. Everything went well, Artemis and Hephaestus works, but when I try to use Athena, I get the following message: unknown color name "Helvetica -12 bold" at /usr/lib/perl5/site_perl/5.8.8/x86_64-linux-thread-multi/Tk/Submethods.pm line 37. which looks like true, since 'Helvetica -12 bold' is certainly not a color name. On the other hand I do not have any idea where to go from here. Could you help me out of this please. Regards! -- Cserháti Csaba

3 2

Athena installation
by cserhati csaba 29 Jan '08

29 Jan '08

Dear Bruce, thanks for the fast response. Ihave checked, the perl/Tk version which I use is 804.028 and there is no problem in the athenarc with fonts or colours. I any case I copied it to the end of the mail. The funny thing is, that Artemis works well, so there should not be anything wrong with the perl or Tk. I am not sure for 100% of course. Anyway, thanks! Regards! Csaba # These variables determine the color palette used by Athena. All of the # default values are named colors from X11's rgb.txt file. You can use X11 # named colors, any other named colors that your system recognizes, or # hexadecimal triplets (i.e. "#0000FF" for blue and so on). [colors] marked=darkviolet foreground=black background=cornsilk3 inactivebackground=antiquewhite3 activebackground=cornsilk2 darkbackground=cornsilk3 background2=bisque3 activebackground2=bisque2 disabledforeground=grey50 highlightcolor=blue2 activehighlightcolor=blue3 requiresupdate=steelblue4 button=red4 activebutton=brown3 mbutton=darkviolet activembutton=mediumpurple current=indianred1 frozencurrent=palegreen2 hlist=white single=red4 # These are the fonts used by Athena. There is currently no way of # modifying these within the preferences dialog. You will have to edit the # athenarc file directly. [fonts] smbold=Helvetica 10 bold tiny=Helvetica 8 normal med=Helvetica 12 normal medit=Helvetica 12 italic bold=Helvetica 12 bold boldit=Helvetica 12 bold italic large=Helvetica 14 normal fixed=Courier 12 entry=Courier 10 entrybold=Courier 10 bold small=Helvetica 10 normal -- Cserháti Csaba

2 2

Re: [Ifeffit] Artemis
by Bruce Ravel 23 Jan '08

23 Jan '08

On Sunday 06 January 2008 11:26:53 you wrote: > Is there a way to calculate or read feff7 or FEFF8 paths with the > last version of Artemis? I could not find this information on this page: > > http://cars9.uchicago.edu/~ravel/software/aboutartemis.html > > and this option is not listed in your to-do list. I suppose that > there is a good reason for it! > > Implementing the possibility to read at once several FEFF paths (for > example from the list.dat file) could be useful, I think. Alain, I am CCing this general interest question to the mailing list. Artemis does not actually have a preference for the version of feff that you use. Since Feff is run as an external process, all you need to do is configure Artemis to use your prefered version. * In the Edit menu, select "Edit preferences". * In the Atoms groups, change `template' to "feff7" or "feff8", as you wish. That will have the effect of changing what kind of feff.inp file atoms makes. * In the Feff group, change `feff_executable' to the version of feff you are using. If the executable is not in the execution path, you will need to enter the fully resolved path as the value for that configuration parameter. If you have run feff independently of Artemis and simply wish to import the feffNNNN.dat files, that should work with no regard to the version of Feff that you used. The format of the feffNNNN.dat file did not change between feff6 and feff8. If you are seeing some particular failure of Artemis, then you will need to show me what happens. Without providing enough information for me to reproduce the problem on my own computer, it is not reasonable to expect that I can solve a problem. HTH, B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

9 17

Re: [Ifeffit] Path updating in Artemis
by Silvio Levy 31 Dec '07

31 Dec '07

Dear Bruce, in fact this is the very first shortcoming I notice in Artemis. It's a terrific piece of software. And I'm writing to propose a workaround, which I hope would be quick to implement (in any case easier than any heuristic that may eventually solve the problem in Demeter). Just as you can export and import artemis.variables file, allowing batch control over the GDS list, I'd like to have the same for parameter assignments. See below for a suggested file format, taken directly from the "Path parameter math expressions" screen. The key is that upon rereading, paths would be identified by their number -- their order in the file would be irrelevant. Hence resyncing would require only three quick steps: exporting the parameters to a file, editing the "Path number" lines to coincide with the Interpretation column, and reading the file back in again! The export/import steps might appear under the Theory menu, like the corresponding operation under the GDS menu. What do you think? Silvio ****** [A missing line might leave the parameter value untouched, while a line with nothing after the colon would unset the corresponding value.] Path number: 1 Title: [C] % whatever appears in the Data & Paths list label: N: 1 SO2: amp delE0: enot delR: delr sigma^2: ss Ei: 3rd: 4th: Path number: 2 Title: [S] label:

1 0

Re: [Ifeffit] Path updating in Artemis
by Silvio Levy 31 Dec '07

31 Dec '07

> Modify the feff.inp file, run feff, import paths, > parametrize them. Thanks Bruce. The problem here is "parametrize them". This is too tedious a process to carry out every time two paths switch places. So I've been discarding and rereading only the paths that change numbers; still tedious, but doable. Incidentally, I have not been able to use "Export these path parameters / to selected paths" - it either does nothing or, worse, it exports the parameters to all paths. (Perhaps I don't understand the meaning of "selected" in this context.) Silvio

2 1

Path updating in Artemis
by Silvio Levy 31 Dec '07

31 Dec '07

Dear List (and especially Bruce) I recently restarted using Artemis after a hiatus. I seem to be confused about a key procedure used to worked before (unless I'm deluded). I load in an Athena project (a single curve to be fitted), and then a feff file that contains an approximation to my atomic positions (8 atoms). Then I run feff via artemis, and I guess/set/def the variables for each path. The paths to sulfur use the variables ampS, delrS, ssS; those to carbon use ampC, delrC, etc. (Not all variables are floated independently, but I like to keep the names separate and express dependencies explicitly.) Now suppose I tweak my feff data (in the feff.inp tab of Artemis) and rerun feff. If I DON'T import any paths at the end, as recommended by the dialog, the Reff, amp, etc. associated with each path in the "Data & Paths" panel remain unchanged, while the data for the paths in "Interpretation" panel get updated. The two columns are now out of sync, and pressing the Fit button merely redoes the computation using the old paths. If I rerun feff and DO import paths at the end, I end up with duplicate paths; the new ones have the the right Reff etc., but they use the default variables rather than the ones that I laboriously associated with the earlier paths. How can I get paths that have the variable scheme I created, but new data for each feff run? The only way I seem to be able to do this is by closing the project and reopening it. But I could swear that earlier this was not the case. What am I missing? Silvio

2 1

Fwd: How to fit the XAFS of alloy?
by Scott Calvin 28 Dec '07

28 Dec '07

Hi Kefan, I have forwarded your message to the Ifeffit mailing list. If you are not yet a member of that list, you can join at: http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit --Scott Calvin Sarah Lawrence College Begin forwarded message: > From: wang.kefan(a)gmail.com > Date: December 27, 2007 8:09:50 PM EST > To: SCalvin(a)slc.edu > Subject: How to fit the XAFS of alloy? > > Dear Scott Calvin > > Merry Christmas! > I want to fit the Ge-K edge XAFS of Si_xGe_1-x(May include O), and > where can I find practical processing example? There's so many > materials needed to be read, and I would ask you for some suggests > rather than search alone. :) Thank you very much! > > Best Regards > -- > Kefan Wang > School of Physics and Electronics > Henan University, 475004, P.R. China > E-mail: kfwang(a)henu.edu.cn; wang.kefan(a)gmail.com

1 0

(no subject)
by Luanga Nchari 27 Dec '07

27 Dec '07

Merry Christmas to all. I am a research student with the following questions: · Does Artemis have a cumulant expansion feature? How can it be used to correct anharmonicity?I suspect this might answer why my fit in K-space is not quite in phase eventhough the fit in R-space is good. Other suggestions would be welcome. Thanks, Luanga Nchari · ___________________________________________________________ Support the World Aids Awareness campaign this month with Yahoo! For Good http://uk.promotions.yahoo.com/forgood/

2 1

error while running FEFF6l through SixPack
by Susan Amrose 19 Dec '07

19 Dec '07

I'm a new user trying to use FEFF6l through the "Make FEFF SS Paths" module in SixPack. I downloaded iffefit-1.2.10.exe and installed everything to default locations (which puts a copy of feff6l.exe inside the fefftemp folder of Sixpack, where I am told it needs to be). I open the "Make FEFF SS Paths" module, enter scattering information and go to run FEFF. I select FEFF6/7 and enter "feff6l" next to FEFF Command (without quotes). I hit Run FEFF - then I get an error: ----- Error: 3 IOError Exception in Tk callback Function: <method PT.runfeff of PT instance at 00A2503C> (type: <type 'instance method'>) Args: () Traceback (innermost last): File " Pmw.pyc", line 1772, in __call__ None File "<string>", line 308, in runfeff None IOError: [Errno 2] No such file or directory: 'feff0001.dat' <http://cars9.uchicago.edu/%7Eifeffit/src/ifeffit-1.2.10.exe> ----- I'm running Windows XP through Parallels on an Intel Mac (running Leopard). Other modules of SixPack are running fine. I tried updating SixPack from the SixPack website (as was suggested in the ifeffit install documentation). Does anyone have any ideas? Thank you!! Susan

1 1