Calculation method of best solution, calculation method of dominant solution for powder diffraction pattern, and program thereof

摘要

A method for calculating a calculation parameter with high accuracy from an observed diffraction pattern of a powder sample is provided. A method for calculating the best solution of calculation parameters in an observed diffraction pattern used for crystal structure analysis of a powder sample, a third convergence value calculation step 600 for calculating at least three convergence values, respectively, A fitness is calculated using the peak position shift parameter among at least three convergence values, and a third best solution determination step 700 for determining whether or not the solution is a true solution, and each of the obtained goodness of fit are obtained. And a first global solution calculation step 800 for calculating a global solution that is a true solution. [Selection] Figure 1