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 ;
anisotropic_hkl.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1