Date: Thu, 11 Mar 2004 10:20:42 -0500 From: Bruce Ravel To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Bugs in new versions of Athena and Artemis

Gerrit

I am looking into each of your points about artemis. I have not seen any of these behaviors on my linux machine, so I booted up the Windows 2K virtual machine and am checking them out.

Just to keep my thoughts organized, I am going to address each of your points in separate emails as I get to them.

...

- Having multiple FEFF-Calculations in one file is not possible: 'Co Hexa Cubic.apj' is a project where I imported two different atoms calculations (first hexagonal cobalt, second cubic cobalt) and ran FEFF. But only the second calculation can be displayed. And when looking at the project file there exists only one FEFF-calculation despite two trees in the Artemis program. It seems as if the first calculation has been overwritten.

I concur that the project file you sent is flawed. There is certainly only one feff calculation in the file.

However, I cannot reproduce this problem on my computer. When I import two atoms.inp file and run atoms then feff in any order, I end up with two usable feff calculation. When I save the project and reopen the project, I still have two usable feff calculations.

Apparently something went wrong as you were doing this, but I don't yet have enough information to track down the problem.

It seems similar to the problem that I had but it was with the previous version of Artemis which I still use I have seen this kind of behavior both on my Linux machine (Debian (woody) - Artemis 0.6.010) and my Windows machine (windows 2000 - Artemis 0.6.008) I think that my project file was flawed somehow To be more precise I can describe my problem as follows: I used the same project file as a standard and all other projects were based on it. Every new project I created was a modification of that standard.The standard contained two data groups there were three Feff calculations assigned to the first group of data: FEFF(1) FEFF(2) FEFF(5) and two Feff calculations assigned to the second one: FEFF(3) FEFF(4) Every time I modified the standard and saved as a new project file this new project file did not contain FEFF(5) when reopened ( not only the FEFF(5) paths but the whole tree) If I modify the reopened project by addition of this FEFF(5) and then save the project again the problem is gone I was unable to reproduce the problem. Therefore, I suggested the bug was in the project file that I used as a standard. The solution to the problem was that I have created another standard from scratch and I never had this problem again Stanislav