yongsheng.chen at pnl.gov
Fri Oct 22 17:16:10 CDT 2004
I did encounter that "No absorbing atom (ipot=0) defined" error sometimes, but I run Artemis only after I have feff calculations done. By the way, I use FEFF8.
Thanks everybody for your kind help. I am afraid I can not do more test now since I am leaving tomorrow for Argonne for more XAFS experiments. Will check back if the problem remains after I have tried what you have suggested.
Have a good weekend.
> From: ifeffit-bounces at millenia.cars.aps.anl.gov on behalf of Matt Newville
> Reply To: XAFS Analysis using Ifeffit
> Sent: Friday, October 22, 2004 2:20 PM
> To: ravel at phys.washington.edu; XAFS Analysis using Ifeffit
> Subject: Re: [Ifeffit] Artimis
> > On Friday 22 October 2004 4:38 pm, Chen, Yongsheng wrote:
> > > Thanks for your advices. I did edit my Feff.inp in Word, but did not have
> > > any problems with the old version.
> > It is certainly possible to do so, but you MUST be careful to save the
> > file as text. Because it is so easy to forget and just save in
> > whatever format Word decides to use, I always discourage people from
> > using Word for that purpose.
> Actually, Feff6 (and ifeffit) handle Unix and Windows line endings
> just fine, but do have a harder time with Mac line-endings. I'm
> not sure I know how to fix this: As far as I can tell it's at the
> level of the fortran's read() statement. Sorry.
> One thing that confuses me is that Feff6 *should* have reported a
> Feff 6L.02
> Fatal Error: No absorbing atom (ipot=0) defined
> which could have been used as a clue that something went wrong.
> I don't know how artemis checks if a feff run went OK.
> > Hey Mac users! Could someone suggest a simple editor that Yongsheng,
> > a new Mac user, should consider for the task of editing the kinds of
> > text files that Feff and similar programs work with?
> TextEdit can save file with Unix-style line endings, especially if
> you set the default to using 'Plain text' in the Preferences menu.
> BBedit is a popular and very good editor for Mac OS X.
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