newcomer's simple trouble
Hello, this is a more intelligent input file which still gives the same error: Stefano TITLE Ni(H2O)6 HOLE 1 1.0 * Ni K edge (8333.0 eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX 6.0 POTENTIALS * ipot Z element 0 28 Ni 1 8 O ATOMS * this list contains 7 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Ni1 0.00000 1.91860 0.00000 0.00000 1 O1_1 1.91860 0.00000 1.91860 0.00000 1 O1_1 1.91860 0.00000 0.00000 1.91860 1 O1_1 1.91860 -1.91860 0.00000 0.00000 1 O1_1 1.91860 0.00000 -1.91860 0.00000 1 O1_1 1.91860 0.00000 0.00000 -1.91860 1 O1_1 1.91860 END
Hi Stefano, Hmm, I'm not sure what's wrong. This input file runs fine for me on a linux system and a Mac OSX system. What system are you using? Normally, I'd suspect that this sort of error was due to a problem with line endings, especially since the way you posted the file had an 'extra line' between each real line. But I thought I had fixed this for feff6L02, so that it would no longer be a problem. If you're working on a Unix system, see if there is a program called dos2unix and try running it on the input file. If you're working on Windows, you can tell if the file has the wrong line endings by opening it with Notepad. If it displays correctly, it has the right line endings. If it looks like the whole file is one line, the line endings are wrong. To fix a bad file, open the file with Wordpad (not Notepad), copy all the contents (ctrl-a, ctrl-c), then paste into a new file, or even into Notepad. Hope that helps. If this does solve the problem, please let me know what the conditions were (how the file was created and edited, system used, ifeffit verions) that made this fail. It's supposed to be able to deal with such line ending issues. --Matt
Hello Matt and Tsu-Chien, I am using MacOSX, and editing the file either using vi or textedit. While trying to ignore the error I was getting (I also thought initially it was a problem with format of line ending, but I excluded it) I used the file that Tsu sent to me (Hoping it was a sort of jinx I was going through...). Running the file as received, I got the following error: Feff 6L.02 Fatal Error: No absorbing atom (ipot=0) defined So I modified the distances and coordinates, thinking that, for some obscure reason that was the problem, but I get exactly the same error message. There must be a matter of invisible wrong spacing. I attach the file I am using. Looking forward to hearing from you. Stefano -- ____________________________________________ Stefano Ciurli Professor of Chemistry Department of Agro-Environmental Science and Technology University of Bologna Viale Giuseppe Fanin, 40 I-40127 Bologna Italy Phone: +39-051-209-6204 Fax: +39-051-209-6203 "Fatti non foste a viver come bruti, ma per seguir virtute e canoscenza" Dante Alighieri - Inferno - Canto XXVI
participants (2)
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Matt Newville -
Stefano Ciurli