diff --git a/scripts/phonopy-qha b/scripts/phonopy-qha index 64a91b9d..4da0c4a5 100755 --- a/scripts/phonopy-qha +++ b/scripts/phonopy-qha @@ -121,6 +121,17 @@ def main(args): print("Parameters: %f %f %f %f" % tuple(parameters)) if args.is_graph_plot: bulk_modulus.plot_bulk_modulus().show() + + # These lines commented out are to print E-V points on the curve fitted. + # def eos(v): + # params = bulk_modulus._bulk_modulus.get_parameters() + # _eos = bulk_modulus._bulk_modulus.get_eos() + # return _eos(v, *params) + + # print("E-V values") + # for v in volumes: + # print(v, eos(v)) + sys.exit(0) ########################