Best solution calculation method and dominant solution calculation method for calculation parameter in powder diffraction pattern, and program thereof

A calculation method to judge a better solution of refinement parameters for a powder diffraction pattern, comprising:

• a second calculating step of converged values to calculate at least two sets of converged values of the refinement parameters for the powder diffraction pattern;
• a second judging step of the best converged values to calculate at least two criteria from peak-shift parameters in the converged values and to judge whether the above sets of the converged values are the true values or not;
• and
• a first selecting step of a better solution to select the converged values which are closer to the true solution among several sets of the by using at least two criteria.

A calculation method to judge a best solution of refinement parameters for a powder diffraction pattern, comprising:

• a third calculating step of converged values to calculate at least three sets of converged values of the refinement parameters for the powder diffraction pattern;
• a third judging step of the best converged values to calculate at least three criteria from peak-shift parameters in the converged values and to judge whether the above sets of the converged values are the true values or not;
• and
• a first calculating step of the global solution to judge which converged values is the true global solution among several sets of the converged values by using at least three criteria.

A calculation program to judge a better solution of refinement parameters for a powder diffraction pattern, comprising:

• a second calculating step of converged values to calculate at least two sets of converged values of the refinement parameters for the powder diffraction pattern;
• a second judging step of the best converged values to calculate at least two criteria from peak-shift parameters in the converged values and to judge whether the above sets of the converged values are the true values or not;
• and
• a first selecting step of a better solution to select the converged values which are closer to the true solution among several sets of the by using at least two criteria.

A calculation program to judge a best solution of refinement parameters for a powder diffraction pattern, comprising:

• a third calculating step of converged values to calculate at least three sets of converged values of the refinement parameters for the powder diffraction pattern;
• a third judging step of the best converged values to calculate at least three criteria from peak-shift parameters in the converged values and to judge whether the above sets of the converged values are the true values or not;
• and
• a first calculating step of a global solution to judge which converged values is the true global solution among several sets of the converged values by using at least three criteria.