How to run a calculation? - pyflosic/pyflosic GitHub Wiki

  1. Get the coordinates for your system (e.g., XYZ file)
  2. Determine the initial electronic geometric (FODs)
    2.1 Built-in: using the PyCOM module
    2.2 interfaces: for fodMC, PyEFF and PyLEWIS
  3. Run the FLO-SIC calculation