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d [2009/08/06 15:33]
clare
d [2009/08/27 12:13]
clare
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 **[//​default_I_attributes//​ E]** **[//​default_I_attributes//​ E]**
  
-** **+Changes the attributes of the //I// parameter, for example,
  
-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//​.+xo_Is
  
-----+   default_I_attributes 0 min 0.001 val_on_continue 1
  
-**[//d_Is//]... [//d// E //I// E]...**+Useful when randomising lattice parameters during Le Bail refinements with //continue_after_convergence//.
  
-** **+**[//​degree_of_crystallinity//​ #]**
  
-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.+**[//crystalline_area//  #]**
  
-----+**[//​amorphous_area//​  #]**
  
-**[//do_errors//]**+//degree_of_crystallinity// reports on the degree of crystallinity which is calculated as follows:
  
- +degree_of_crystallinity = 100
  
-Errors for refined parameters ​(ESD'sand 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.+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]** **[//​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);​ 
 + 
 +prm energy_in_eV = 10^5 /  (8.065541 wavelength);​
  
-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;+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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