[Ifeffit] RE: Ifeffit Digest, Vol 11, Issue 1

Tue Jan 6 12:36:23 CST 2004

Hi Matt
Earlier, I have also faced the problem faced by Tamas about the feff6 not 
running even though feff.inp is in the same folderas the executable. I was 
able to figure it out in my case. The problem was that the feff.inp file 
that we get from Tkatoms had to be for the right version of the Feff. There 
are different versions for the output availabe. If you trying running a 
feff.inp for  feff8 format, it wouldnt run in feff6. I am not sure if tamas 
is also facing the same issue.

thanks
vivek

	Vivek S. Murthi
	Graduate Research Assistant
	419 Egan Center
	Northeastern University
	Boston, MA-02115
	Phone: 617-373-8949

On Tuesday, January 06, 2004 1:00 PM, 
ifeffit-request at millenia.cars.aps.anl.gov 
[SMTP:ifeffit-request at millenia.cars.aps.anl.gov] wrote:
> Send Ifeffit mailing list submissions to
> 	ifeffit at millenia.cars.aps.anl.gov
>
> To subscribe or unsubscribe via the World Wide Web, visit
> 	http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> or, via email, send a message with subject or body 'help' to
> 	ifeffit-request at millenia.cars.aps.anl.gov
>
> You can reach the person managing the list at
> 	ifeffit-owner at millenia.cars.aps.anl.gov
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Ifeffit digest..."
>
>
> Today's Topics:
>
>    1. Re: maximum argument length? (Matt Newville)
>    2. Re: running feff - a problem (Matt Newville)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 5 Jan 2004 17:45:25 -0600 (CST)
> From: Matt Newville <newville at cars.uchicago.edu>
> Subject: Re: [Ifeffit] maximum argument length?
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Message-ID:
> 	<Pine.LNX.4.44.0401051739360.18361-100000 at millenia.cars.aps.anl.gov>
> Content-Type: TEXT/PLAIN; charset=US-ASCII
>
> Hi Peter,
>
> Sorry for the delay... Christmas/New Year's holidays.   I'll be back
> for real later this week.
>
> On Tue, 23 Dec 2003, Peter Southon wrote:
>
> > Is there a limit on the total length of arguments that follow an 
Ifeffit
> > command? If so, is there a way of expanding the limit?
>
> Yes, there is a limit. Actually, there are several limits that can
> affect how long the command line can be.  The length limit on the
> strings in the code are 2048 characters, but the strings get passed
> back and forth enough times that I wouldn't claim that a single
> command with 2047 characters will always work.  More importantly,
> there are various limits on different parts of the command length,
> which is what I think you're seeing.
>
> > I've constructed a rather complicated model which uses 37 paths (mostly 
> > multiple scattering). Furthermore, quite a few of these paths are 
sensitive
> > to scattering angle, so I have calculated FEFF files for three versions 
> > each of most paths (each for a different scattering angle), as 
suggested in
> > the course "EXAFS Analysis with FEFF and FEFFIT" and the old Feffit 
manual.
> > Thus the final Ifeffit command calls on a lot of FEFF paths, each
> > specifically numbered according to path and angle.
> > Unfortunately, after adding a few extra paths I get error messages when 
> > running the feffit command: "feffit:unknown key" followed by a list of
> > paths about halfway through my list, and also "feffit: no chi(k) data
> > array?". I assume that this is because ifeffit will only swallow half 
the
> > command, which is:
> >
> > feffit(1-4,500,510,520,600,610,620,700,710,720,800,810,820,
> > 
         9-13,15-16,1700,1710,1720,1800,1810,1820,1900,1910,1920,2000,20  
10,2020,
> >          37, 
3800,3810,3820,3900,3910,3920,4000,4010,4020,4100,4110,4120,
> >          4200,4210,4220,4300,4310,4320,4400,4410,4420,4500,4510,4520,
> >          4600,4610,4620,4700,4710,4720,4800,4810,4820,4900,4910,4920,
> >          5000,5010,5020,5100,5110,5120,5200,5210,5220,5300,5310,5320,
> >          5400,5410,5420,5500,5510,5520,
> >          chi = data15.chi, macro = plot_fit)
> >
> > Short of actually renumbering all my paths so that they run 
sequentially,
> > is there any solution...?
>
> Eek.  This is my mistake, and I'll have to send repaired code for
> this to work, which could be as soon as the end of this week. You're
> hitting an accidentally low limit on the length of the 'path list'.
> The string '1-4,500,...,5520' needs to be converted to a list of
> integers: the limit on this string is currently only 256 characters,
> which is definitely a mistake and will be increased to 1024 shortly.
>
> Another possible approach for this problem is to use the
> unadvertised, "slightly magic" behavior that an undefined path is
> silently ignored in the sum-over-paths.  That is, if you define
> paths 500, 510, 520, but not any of the path numbers in between,
> using '500-520' would be the same as '500,510,520'.  Though this
> will give the same sum of paths, it _currently_ won't help you, as
> it will quickly use up too many of the paths in the number of
> internally stored paths used in the code.  This will be fixed and
> documented for the next version too (which should be within a couple
> weeks), and the path indices will be checked to be between 1 and
> 9999, so that saying '1-9999' will mean "use all defined paths".
>
> In principle, that could make the sort of problem you're dealing
> with easier, but it might be real work for you at this point too.
>
> Sorry for all the trouble, and hopefully we can get it to work soon.
>
> --Matt
>
>
> ------------------------------
>
> Message: 2
> Date: Mon, 5 Jan 2004 17:47:16 -0600 (CST)
> From: Matt Newville <newville at cars.uchicago.edu>
> Subject: Re: [Ifeffit] running feff - a problem
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Message-ID:
> 	<Pine.LNX.4.44.0401051745310.18361-100000 at millenia.cars.aps.anl.gov>
> Content-Type: TEXT/PLAIN; charset=US-ASCII
>
> Hi Tamas,
>
> > I'm trying to run feff to do the feff paths calculation the same way 
I've
> > done before (feff file from TkAtoms and the executable feff6l are in 
the
> > same folder), and now it just doesn't want to work.
> > Hitting feff6l causes the opening of the DOS window, but it closes
> > immediately and doesn't do the calculation. Does anyone know what's the
> > cause of this?
> > (I have the updates version of Ifeffit and the updater, too.)
>
> With 1.2.4(+ the updates), it should be that clicking on the feff6l batch
> file brings up a dialog to browse for feff.inp, and then runs feff6l on
> that file, in that directory.  I think this batch file could be copied
> from C:\Program Files\Ifeffit (or whereever Ifeffit is installed) and
> still run OK.  But I believe a shortcut to the executable (feff6l.exe) in
> another directory will not work, as this executable needs to find DLLs to
> run properly.  That's why there are the batch files.
>
> If the proper environmental variables are set and the Ifeffit directory
> is in your path, the executable should run from a DOS command window.
> You could add this to autoexec.bat (or look at feff6l.bat):
>    SET IFEFFIT_DIR=C:\Program Files\Ifeffit
>    SET PATH=%PATH%;%IFEFFIT_DIR%
>    SET PGPLOT_DIR=%IFEFFIT_DIR%
>    SET PGPLOT_DEV=/GW
>
> or set these environmental variables from the Control Panel (Generally
> Control Panel -> Settings -> Advanced -> Environmental Variables, though
> it does vary with versions of Windows).  Actually, for Feff6, only the
> path needs to be set to include the Ifeffit directory.
>
> Please let me know if these suggestions don't help enough to  get
> fef6l working for you...
>
> --Matt
>
>
>
> ------------------------------
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
> End of Ifeffit Digest, Vol 11, Issue 1
> **************************************