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anisotropic_hkl

Anisotropic broadening correction with more hkl options added from the Alan Coelho reply of 31Oct2008 in the Rietveld List. Sometimes it works better than the spherical harmonics broadening.

Works OK for low symmetry.

Copy the lines bellow and paste in the “inp” file.

If you need to apply the correction to another phase, replace lor1 for lor2 and gauss1 for gauss2, etc.

   prm lor1_h00 200 min .3
   prm lor1_0k0 200 min .3
   prm lor1_00l 200 min .3
   prm lor1_hk0 200 min .3
   prm lor1_h0l 200 min .3
   prm lor1_0kl 200 min .3
   prm lor1_hkl 200 min .3
   prm gauss1_h00 200 min .3
   prm gauss1_0k0 200 min .3
   prm gauss1_00l 200 min .3
   prm gauss1_hk0 200 min .3
   prm gauss1_h0l 200 min .3
   prm gauss1_0kl 200 min .3
   prm gauss1_hkl 200 min .3
   
   prm = 1 / IB_from_CS(gauss1_h00, lor1_h00); : 50 'LVol H00
   prm = 0.89 / Voigt_FWHM_from_CS(gauss1_h00, lor1_h00); : 50 'L_FWHM_H00
   prm = 1 / IB_from_CS(gauss1_0k0, lor1_0k0); : 50 'LVol 0K0
   prm = 0.89 / Voigt_FWHM_from_CS(gauss1_0k0, lor1_0k0); : 50 'L_FWHM_0K0
   prm = 1 / IB_from_CS(gauss1_00l, lor1_00l); : 50 'LVol H00
   prm = 0.89 / Voigt_FWHM_from_CS(gauss1_00l, lor1_00l); : 50 'L_FWHM_00L
   prm = 1 / IB_from_CS(gauss1_hk0, lor1_hk0); : 50 'LVol HK0
   prm = 0.89 / Voigt_FWHM_from_CS(gauss1_hk0, lor1_hk0); : 50 'L_FWHM_HK0
   prm = 1 / IB_from_CS(gauss1_h0l, lor1_h0l); : 50 'LVol H0L
   prm = 0.89 / Voigt_FWHM_from_CS(gauss1_h0l, lor1_h0l); : 50 'L_FWHM_H0L
   prm = 1 / IB_from_CS(gauss1_0kl, lor1_0kl); : 50 'LVol 0KL
   prm = 0.89 / Voigt_FWHM_from_CS(gauss1_0kl, lor1_0kl); : 50 'L_FWHM_0KL
   prm = 1 / IB_from_CS(gauss1_hkl, lor1_hkl); :  50 ' LVol HKL
   prm = 0.89 / Voigt_FWHM_from_CS(gauss1_hkl, lor1_hkl); :  50 ' LVol_FWHM
   
   lor_fwhm =
   (0.1 Rad Lam / Cos(Th)) /
   IF And(H == 0, L == 0) THEN
   lor1_0k0
   ELSE IF And(K == 0, L == 0) THEN
   lor1_h00
   ELSE IF And(H == 0, K == 0) THEN
   lor1_00l
   ELSE IF And(H == 0) THEN
   lor1_0kl
   ELSE IF And(K == 0) THEN
   lor1_h0l
   ELSE IF And(L == 0) THEN
   lor1_hk0
   ELSE
   lor1_hkl
   ENDIF    
   ENDIF    
   ENDIF    
   ENDIF    
   ENDIF    
   ENDIF   ; 
   
   gauss_fwhm =
   (0.1 Rad Lam / Cos(Th)) /
   IF And(H == 0, L == 0) THEN
   gauss1_0k0
   ELSE IF And(K == 0, L == 0) THEN
   gauss1_h00
   ELSE IF And(H == 0, K == 0) THEN
   gauss1_00l
   ELSE IF And(H == 0) THEN
   gauss1_0kl
   ELSE IF And(K == 0) THEN
   gauss1_h0l
   ELSE IF And(L == 0) THEN
   gauss1_hk0
   ELSE
   gauss1_hkl
   ENDIF    
   ENDIF    
   ENDIF    
   ENDIF    
   ENDIF    
   ENDIF   ;