#Rebecca Han #Written 4/9/2016 to calculate XRD for 10 structures per SFR in [0, 0.42] using pymatgen

1. running calculate_XRD.py

• INPUT .vasp structure files
• have all inputs in same directory as calculate_XRD.py
• OUTPUT .xye files in pymatgen format: [[two_theta, intensity, {(h, k, l): mult}, d_hkl], ...]

2. processing spectra with score_peaks.py

• INPUT .xye files in pymatgen format
• have all inputs in same directory as score_peaks.py
• currently does NOT output a file yet; prints to terminal instead
• select peak attribute(s) to be displayed (i.e. position, intensity, area, fwhm)

3. post-processing optional