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

Re: [Ifeffit] A problem Using FEFF8
by Joshua Kas 25 Mar '10

25 Mar '10

Hi Qui Nan, There are several other parameters to the SCF card that may help. Try the following, * SCF rscf lscf niter ca nmix SCF 8.0 0 30 0.05 0 ca is the convergence factor in the Broyden algorithm. A lower value of ca will stabilize the SCF, but cause slower convergence. nmix is the number of iterations using the mixing algorithm before starting the Broyden algorithm. I have found that this is usually where the bad counts problem occurs, which is why I set it to 0. If this still doesn't work, try other values for the ca and nmix parameters. I have found that changing the ca and nmix parameters will usually (not always) fix the problem. Please email the list again if you continue to have problems. Cheers, Josh Kas > Dear Mr. Bruce, > My name is QIU Nan, I am a student from Institute of High Energy > Physics, Chinese Academy of Science. > I encountered a preblem When I calculated O K edge of cerium oxide(CeO2) > using FEFF8. FEFF found bad counts: Occupation number in getorb is 4.000 > , then FEFF repeated pteration again and again. The attached files are > feff.inp I used and log1.dat that FEFF generated. Would you so kind to help > me to finish this calculation? > Best Wishes! > QIU Nan > 2010-03-24 > > > > > ------------------------------------------------------- > -- > Bruce Ravel ----------------------------------- bravel(a)bnl.gov > > National Institute of Standards and Technology > Synchrotron Measurements Group, Beamlines X23A2, X24A, U7A > > Building 535A, Room M7 > Brookhaven National Laboratory > Upton NY, 11973, USA > > My homepage: http://xafs.org/BruceRavel > EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/ >

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Is Athena NFS safe?
by David Ehle 23 Mar '10

23 Mar '10

Bruce, Is Athena NFS safe? i.e. If you have a user logged in on two different computers using a single NFS mounted home directory, are there any potential problems or conflicts when running Athena on both computers? Thanks! David.

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Logicused in Artemis to do the error minimization
by Pralay K Santra 08 Mar '10

08 Mar '10

Dear All, After the final fitting in Artemis, we get the (i) total error; (ii) the final value of the parameters; (iii) the error in the parameters as well as (iv) the dependencies among the parameters. What is kind of logic used in Artemis to calculate these values? Is it Genetic optimization procedure used in this process? Can anyone help me by giving some references. I was going through the old posts and found two posts. One is this one: http://cars9.uchicago.edu/ifeffit/FAQ/FeffitModeling and the other one mentioned in the same. I am sorry to ask for some help which is not directly related to the XAFS. Thanks in advance. With regards, Pralay. --- Research Student. Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560012 INDIA

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iXAFS for Snow Leopard, aka 2.1 beta 1
by Ken McIvor 02 Mar '10

02 Mar '10

GOOD NEWS, EVERYONE ------------------- iXAFS 2.1 Beta 1 is now available for download: http://mrcat.iit.edu/ixafs/iXAFS%202.1.1%20b1.dmg It is a universal binary supporting Leopard and Snow Leopard. NO TIGER? --------- I don't know how to get one build to run on all three versions of OS X. I'd rather drop Tiger than further delay the beta. I FOUND A BUG ------------- Thanks for helping with the beta! Please email me directly instead of posting to the Ifeffit mailing list. OLD VERSIONS, EWW ----------------- I'm afraid so. The next release will update the bundled copies of Ifeffit and Horae. DIDN'T YOU SAY MARCH 1ST? ------------------------- Yes, I'm sorry for the delay. WHEN'S THE 2.2 RELEASE? ----------------------- Q2 2010. ;-)

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Re: [Ifeffit] kind of solve the problem (can't save files)
by Michael Gaultois 27 Feb '10

27 Feb '10

Good afternoon Jaziel! If it involves security, permissions, protection and all that jazz, try right clicking on the executable (the Athena program) and then selecting "Run as Administrator." See if it works. Sometimes if it involves permissions issue this can be the case. Can you provide any further details about these libraries you speak of? Specific error messages are very helpful in helping diagnose the problem. If it's on a shared computer, the system administrator might have frozen the operating system drive *(i.e.* they don't want people changing anything, so they prevent you from writing things to the C:), which might explain why you can save to external devices. Warm regards, Mike -- Michael Gaultois 165 - 110 Science Place Department of Chemistry University of Saskatchewan Saskatoon, SK S7N 5C9 Canada Tel: (306) 966-8422 Fax: (306) 966-4730 "La patience est amère, mais son fruit est doux." Phaedrus "We are like butterflies who flutter for a day and think it's forever." Carl Sagan > Message: 1 > Date: Fri, 26 Feb 2010 17:32:06 -0700 > From: Jaziel Soto <jaziel7somu(a)gmail.com> > To: ifeffit(a)millenia.cars.aps.anl.gov > Subject: [Ifeffit] kind of solve the porblem... > Message-ID: > <d733687f1002261632n27063659o4daf76f61e9e682d(a)mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi everyone (again), I kind of solve the problem. I can't save in C: but it > lets me save in external devices. I got some help and this person said the > problem might be something about security of vista and 7, something about > libraries (I don't know that much) the program uses that security doesn't > let me save on C: If someone has had a seemed problem have an idea of how > to > solve please comment... >

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kind of solve the porblem...
by Jaziel Soto 26 Feb '10

26 Feb '10

Hi everyone (again), I kind of solve the problem. I can't save in C: but it lets me save in external devices. I got some help and this person said the problem might be something about security of vista and 7, something about libraries (I don't know that much) the program uses that security doesn't let me save on C: If someone has had a seemed problem have an idea of how to solve please comment...

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Help, can't save anything on athena
by Jaziel Soto 24 Feb '10

24 Feb '10

Hi everyone, i'm using athena 0.8.061 and iffefit 1.2.11c installed on 32 bits widows 7. In a laptop toshiba (if it helps). My problem is that i can't save anything i work. I've tried everything that comes to my mind and i still cant save. I just hear a noise (advice) and nothing happens. I had vista, and i thought installing windows 7 might solve the problem but it didn't, so i'm asking for help now.

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Atomic concentration
by Bruce Ravel 24 Feb '10

24 Feb '10

> Dear Bruce, > I have a question about ATOMS application. I would like to get input file > of stoichiometric SrBi2Ta2O9 (SBT) and off-stoichiometric > Sr0.8Bi2.2Ta2O9(offstoich-SBT) with space group of A2 > 1am. How can I get the right crystal coordinations by changing the atomic > concentrations; i.e. decreasing Sr to Sr0.8 and increasing Bi2 to Bi2.2 in > off-stoichiometric Sr0.8Bi2.2Ta2O9 ? > Best Regards > > -- > O. Murat OZKENDIR I have forwarded this to the Ifeffit mailing list, which is the right place for questions like this. Here's some info about the mailing list as well as some hints on how to get more information about XAFS: http://cars9.uchicago.edu/ifeffit/BruceRavel/FormLetters/HelpRequest You question seems a little unclear and open-ended. Question 15 at http://cars9.uchicago.edu/ifeffit/FAQ/FeffitModeling might help. Perhaps someone else on the list has some advice for you. 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/

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Re: [Ifeffit] ifeffit OS X 10.6
by Matt Newville 24 Feb '10

24 Feb '10

Hi Thorsten, Thorsten Bartels-Rausch <thorsten.bartels-rausch(a)psi.ch> wrote: > Hi Matt > > thanks for the ifeffit software package that we also use here at the Swiss Light Source (PSI SLS). May > I kindly ask, if you have a binary version of the package that runs under Os X 10.6 Snow Leopard (64 bit)? > Or should I follow the instruction to compile the package from source? Would you know if that works on > Snow Leopard. > > Thanks for any help. Seems as if I upgraded too fast. > best, thorsten Sorry, I don't know much about the status of binary packages for OS X other that what's listed on the download page. I wouldn't be surprised if Jeff Terry or Paul Fons had made a 64-bit version, but I don't know for sure. I'm sending this to the mailing list in case they or someone else knows more. Building from source on a Mac is not too painful if you have experience building software on Unix systems. --Matt

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standard values
by Neetu parsai 21 Feb '10

21 Feb '10

Hi all, I am searching for the values of mean free path and Debye waller factor of transition metals. Is there any citation available on these values? I want to understand how these are calculated. Mrs.Neetu Parsai Head Department of Engg.Physics Sanghvi Innovative Academy Indore. Residence: 130 Hemu colony, New G.D.C.Road, Indore-452015(M.P.) India.

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