[Ifeffit] Linux command line ff2chi yields no output

[Francisco Garcia]

Dear users,

I was able to install iffefit on linux. From the command line I run:

feff6 feff.inp

This worked fine and several feffnnnn.dat files were generated. Then,
I wrote an input script, tmp.iff (shortened list of paths here), for
ifeffit as follows:

# tmp.iff

path(1,  file=feff0001.dat, s02 = 0.9, sigma2 = 0 .001)
path(2,  file=feff0002.dat, s02 = 0.9, sigma2 = 0 .001)
path(3,  file=feff0003.dat, s02 = 0.9, sigma2 = 0 .001)
path(4,  file=feff0004.dat, s02 = 0.9, sigma2 = 0 .001)
path(5,  file=feff0005.dat, s02 = 0.9, sigma2 = 0 .001)
path(6,  file=feff0006.dat, s02 = 0.9, sigma2 = 0 .001)
path(7,  file=feff0007.dat, s02 = 0.9, sigma2 = 0 .001)
path(8,  file=feff0008.dat, s02 = 0.9, sigma2 = 0 .001)
path(9,  file=feff0009.dat, s02 = 0.9, sigma2 = 0 .001)
path(10,  file=feff0010.dat, s02 = 0.9, sigma2 = 0 .001)
path(11,  file=feff0011.dat, s02 = 0.9, sigma2 = 0 .001)

ff2chi(1-11,  group=mycalc)

fftf(mycalc.chi,  kmin=1, kmax=15, dk=0.5,  kweight=2.0, kwindow='hanning')

#

My aim here is to sum the paths to generate chi(k). Now if I run the
following command:

ifeffit -x tmp.iff

the following output is printed on the screen:

  reading  feff0101.dat
  reading  feff0102.dat
  reading  feff0103.dat
  reading  feff0104.dat
  reading  feff0105.dat
  reading  feff0106.dat
  reading  feff0107.dat
  reading  feff0108.dat
  reading  feff0109.dat
  reading  feff0001.dat
  reading  feff0002.dat
  reading  feff0003.dat
  reading  feff0004.dat
  reading  feff0005.dat
  reading  feff0006.dat
  reading  feff0007.dat
  reading  feff0008.dat
  reading  feff0009.dat
  reading  feff0010.dat
  reading  feff0011.dat

It appears that the feffnnnn.dat files were read successfully.
However, no mycalc.chi output was produced by ff2chi() [and therefore
no mycalc.chir_* output was produced by fftf()]. I don't know if my
approach is missing an important step or my entire procedure is
nonsensical.


Thanks a lot!