Dear All,

I am trying to generate the path files of a DFT structure using larch in python. I will briefly describe the methodology I am following in hope it might help shed some

light to the problem I am facing.

I start from a .cif file of the relaxed  DFT structure of 64-atoms GeSn. Then, I try to evaluate all the possible .inp file of the corresponding absorbing atoms (Sn and Ge). I am attaching the .inp file of one site0 for Sn ( tested it through Artemis and it works fine). Then I try to call the FeffRunner module to extract the corresponding feffNNNN.dat path files that will be used to build the EXAFS spectra.

It is in this step that I am facing an issue. It seems that FeffRunner is working but it doesn’t generate the corresponding feffNNNN.dat path files. (I am attaching an image of what is produced when I run the FeffRunner module).

Below is the python script I used to generate the .inp file as well as the paths via Larch.

“

from larch.xafs import FeffRunner

from larch.xrd.struct2xas import Struct2XAS

# read .cif DFT data with ase

DFT_path = '/home/ml-dell/Documents/Simulation/exafs/DFT/'

cif_file = f'{DFT_path}CIF-00010-T300K.xyz'

mat_obj = Struct2XAS(file = cif_file, abs_atom="Ge")

for site in range(mat_obj.nabs_sites):

    mat_obj.set_abs_site(site)

    #to get information on the coordination environment around absorber atom

    mat_obj.get_coord_envs_info()

    mat_obj.get_coord_envs()

    # use feff to generate .inp

    mytemplate = None

    mypath = DFT_path

    mat_obj.make_input_feff(radius=9.0, template=mytemplate, parent_path=mypath)

    # now we can run feff to generate the paths via larch

    feff_inp = f"{mat_obj.outdir}/feff.inp"

    session = Interpreter()

    sim = FeffRunner(feff_inp,_larch=session)

    sim.run()

”

I will be thankful for any suggestions on how to fix this issue.

Best regards,