[default_I_attributes E]
Changes the attributes of the I parameter, for example,
xo_Is
default_I_attributes 0 min 0.001 val_on_continue 1
Useful when randomising lattice parameters during Le Bail refinements with continue_after_convergence.
[degree_of_crystallinity #]
[crystalline_area #]
[amorphous_area #]
degree_of_crystallinity reports on the degree of crystallinity which is calculated as follows:
degree_of_crystallinity = 100
Get(crystalline_area)/(Get(crystalline_area)+Get(amorphous_area));
crystalline_area and amorphous_area corresponds to the sum of the numerical areas under the crystallines phases and amorphous phases respectively. Phases that have amorphous_phase defined are treated as amorphous phases in the calculation.
[d_Is]…
[d E I E]…
Defines a phase type that uses d-spacing values for generating peak positions. d corresponds to the peak position in d-space in Å and I is the intensity parameter before applying any scale_pks equations.
[do_errors]
Errors for refined parameters (ESD's) and a correlation matrix are calculated at the end of refinement. The correlation matrix if defined using C_matrix_normalized is updated, if not defined then C_matrix_normalized is automatically defined and appeneded to the OUT file.
[d_spacing_to_energy_in_eV_for_f1_f11 !E]
Can be a function of the reserved parameter D_spacing. Changes f' and f“ (see section 7.1) to correspond to energies as given by d_spacing_to_energy_in_eV_for_f1_f11. Used for refining on energy dispersive data, for example,
' E(eV) = 10^5 / (8.065541 Lambda(A))
prm !detector_angle_in_radians = 7.77 Deg_on_2;
prm wavelength = 2 D_spacing Sin(detector_angle_in_radians);
prm energy_in_eV = 10^5 / (8.065541 wavelength);
pk_xo = 10^-3 energy_in_eV + zero;
d_spacing_to_energy_in_eV_for_f1_f11 = energy_in_eV;
See example ED_SI_STR.INP.