Are you specifying arguments for datoms.bat?
datoms [--output format] [--rmax #] [--cif --rec=#] [--wx] mydata.inp
If no input or CIF file is specified at the command line, F
in the current working directory will be used, if available.
If the C<--wx> flag for running the GUI is given, all
Dear IFEFFIT Experts,
My colleagues and I are working on preparing Python scripts which:
1) run about 20,000 cif files from MD simulations through Atoms,
2) produce feff.inp files,
3) run feff.inp files through Feff (for XANES),
4) average all the XANES spectra.
We are having trouble opening the
