This is an old revision of the document!


[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.

[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_normalizedis updated, if not defined then C_matrix_normalizedis 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.


Personal Tools