[Ifeffit] Using more than one E0

[Bruce Ravel]

On Friday 28 May 2004 05:45 am, Stefano Ciurli wrote:
SC> Bruce, here is another little kick...
SC>
SC> In order to try to compute a "standard" for background calculation,
SC> as suggested, and before running Artemis to try to do that (with the
SC> grim results of having the program exiting) I had tried to run feff6
SC> directly on the feff.inp file that I sent out yesterday in order to
SC> use the chi.dat file suppositely produced by feff itself.
SC> Unfortunately I do not find any chi.dat file produced. I used the
SC> following options for the PRINT flag:
SC>
SC> 1 0 0 0 (the deafult)
SC> 1 0 0 1 (the most sentitive choice, for me)
SC> 1 1 0 0 (the desperate choice)
SC> 1 0 1 0 (same as above...)
SC>
SC> all not working...
SC>
SC> Is there a hidden (for me) way to have feff6 produce the chi.dat file?

Stefano,

It turns out that it is extremely well hidden.  Sufficiently well
hidden that I had to start digging through the feff6L source code.

It seems that the last module (the one that writes chi.dat) is never
called in feff6L.  Indeed, the call to the last module is commented
out in the file feff.f.

Question for Matt:
  Is there a reason that the call to ff2chi is commeted out in feff6L?
  I just uncommented that block and, in the one case I tried, it ran
  to completion.

If you would like to fix this by hand (you'll need a fortran
compiler!), just go to the src/feff6/ folder in the ifeffit source
code distribution and edit the file feff.f.  Right at the end is a
comment out bit that starts "if (mchi .eq. 1)".  Uncomment that block,
recompile, and move the excutable to its proper place in the path.
Then "PRINT 1 0 0 0" will work just fine.

B


-- 
 Bruce Ravel  ----------------------------------- ravel at phys.washington.edu
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