Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
Last revision Both sides next revision
d [2009/08/04 15:32]
clare
d [2009/08/06 15:35]
clare
Line 1: Line 1:
-===== d =====+====== d ======
  
 **[//​default_I_attributes//​ E]** **[//​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//​. 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//​.
Line 11: Line 11:
 **[//​d_Is//​]... [//d// E //I// E]...** **[//​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. 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.
Line 19: Line 19:
 **[//​do_errors//​]** **[//​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. 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.
Line 27: Line 27:
 **[//​d_spacing_to_energy_in_eV_for_f1_f11//​ !E]** **[//​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;​ 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. See example ED_SI_STR.INP.

Personal Tools