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d [2009/08/06 15:35]
clare
d [2009/08/27 12:13] (current)
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 **[//​default_I_attributes//​ E]** **[//​default_I_attributes//​ E]**
  
 +Changes the attributes of the //I// parameter, for example,
  
 +xo_Is
  
-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//​.+   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]...**+**[//degree_of_crystallinity// #]**
  
 +**[//​crystalline_area//​  #]**
  
 +**[//​amorphous_area//​  #]**
  
-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.+//degree_of_crystallinity// reports on the degree of crystallinity which is calculated as follows:
  
-----+degree_of_crystallinity = 100
  
-**[//​do_errors//​]**+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//​]... **
  
-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// 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]** **[//​d_spacing_to_energy_in_eV_for_f1_f11//​ !E]**
  
 +Can be a function of the reserved parameter D_spacing. Changes f<​sup>'</​sup>​ and f<​sup>"</​sup>​ (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);​
  
-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;+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.

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