feff-input-md-exafs - Create_FEFF_Input

This fortran code creates input file for feff run by making coordinate transform to place the absorbing atom at the center and rearranging all other atoms in order from closest to the farthest. For any other input parameters Documentation of FEFF9 should be consulted

Running for a single snapshot (see the example directory) 1. You should have the the XYZ structure file present where you run it. Name it as "Structure.xyz" 2. Execute: feffInp <input-para, where input-para contains all the inpur parameters

Running for a trajectory Use the script "dorunfor_traj" located under example/for-a-trajectory/ to generate feff.inp for each configuration

- Fortran
Published by 66santanu over 2 years ago