'Input file for Simple Rietveld using FP approach
'CeO2 data from Alan

'Choose one of the following
'#define TCHZ
#define FP

r_wp  6.65390807 r_exp  4.82323443 r_p  4.03008584 weighted_Durbin_Watson  1.13430629 gof  1.37955311
iters 1000
chi2_convergence_criteria 0.001



xdd ceo2.xdd
	x_calculation_step = Yobs_dx_at(Xo); convolution_step 4
	bkg @  54.1282598` -15.9671946`  26.1271305` -11.3408955`  5.89786777` -4.49021122`
	'Bragg Brentano  Cu Ka1/a2 graphite diffracted beam mono scint analytical peak shape
	LP_Factor(!th2_monochromator, 26.6)
	Zero_Error(zero, 0.01784034`)

	#ifdef TCHZ
		CuKa2_analyt(0.0001)
		Simple_Axial_Model(axial, 14.4709625)
	#endif
	#ifdef FP
		CuKa5(0.0001)
		Full_Axial_Model(12, 20, 12, 5.1, @  7.52434`) 
		Divergence(1) 
		Slit_Width(.1) 
	#endif

	'Structural information from z:\data\topas_workshop\fundamental_parameters\ceo2_01.cif
	str
		phase_name "?CeO2?"
		a lpa  5.410263`
		b lpa  5.410263`
		c lpa  5.410263`
		al 90       
		be 90       
		ga 90       
		volume  158.364`
		space_group "Fm3M"
		site Ce1    x 0             y 0             z 0             occ Ce    1          beq @  0.22500`  
		site O1     x 0.25          y 0.25          z 0.25          occ O     1          beq @  0.36485`    

		scale @  0.00148432289`
		r_bragg  1.21672346
		Phase_Density_g_on_cm3( 7.21892298`)
		phase_name ceo2_01
		local CIF_PHASE_ID  1`
		#ifdef FP
			CS_L(@, 232.35161`)
			Strain_L(@, 0.0129239781`)
			'CS_G(@, 4648.06697_LIMIT_MIN_0.3)
			'Strain_G(@, 0.0001_LIMIT_MIN_0.0001)
			'Refine sample size/strain contributions here IF TCHZ fixed to Instrumental Resolution Function
			'LVol_FWHM_CS_G_L(1, 100, 0.89, 100, csgc1, 100, cslc1, 100)
			'e0_from_Strain( 0.001, sgc1, 0.001, slc1, 0.001)
		#endif

#ifdef TCHZ
	for strs {
		TCHZ_Peak_Type(pku, 0.00323666459`,pkv, -0.00772290413`,pkw,  0.00204938547`,!pkz, 0.0000,pkx, 0.0489848104`, pky, 0.0414881158`)
	}
#endif

'Out_pdCIF(pdCIFplotter.cif, "proc")

/* Some starting lines
	Full_Axial_Model(12, 20, 12, 5.1, 5.1) 
	Divergence(1) 
	Slit_Width(.1) 

		CS_L(@, 100)
		Strain_L(@, 0.0001)
		CS_G(@, 100)
		Strain_G(@, 0.0001)
*/