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d

[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]…

[dI 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.


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