Dear Dr. Sato, You can try to run Fullprof putting ATZ = 0.00 for the fases in control file (*.pcr ). Then the program will automatically calculate the Atz values. Atz is the mass of the unit cell in atomic units.
Ex: !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 2 0 0 1.0 1.0 1.0 0 0 0 0 0 0.00 0 7 0 Ensure that you give the atom´s occupancies (if full) according (or proportional to): occ =Ns/Ng, where: Ns= site multiplicity of the Wyckoff position of the atom; Ng =multiplicity of a general position of the space group. Fullprof assumes that the first atom of the list is fully occupied to autom. calculate ATZ values. Best Regards, Carlos Andre. Nucleo de Catalise Programa de Engenharia Quimica Universidade Federal do Rio de Janeiro 2015-02-24 7:52 GMT-03:00 Kotaro SAITO <kotaro.sa...@kek.jp>: > Dear Rietvelders, > > Does anyone know how FullProf calculates weight fractions “Fract(%)” in a > .sum file? or Is there any known bugs for calculating ATZ? > > According to the manual, it seems that ATZ is used for calculating the > values... but no further information is written in the manual. > I am also wondering, in my case, why different phases have the exact same > value for ATZ. It should be different for different materials from the > definition in the manual. > Here are the related descriptions in my .out file. > Phase 1 > => The given value of ATZ is 688.48 the program has > calculated: 4345.96 > Phase 2 > => The given value of ATZ is 688.48 the program has > calculated: 576.91 > I confirmed that 4345.96 and 576.91 seem to be Z*Mw > > I calculated the weight fractions using the values in the sum file and a > equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i (R. J. Hill and C. J. Howard, J Appl. > Cryst., 20, 467-474), and ended up in getting quite different fractions > from those in the .sum file. I got 97.3% and 2.7% with my calculation and > the values in the .sum file are like this. > Phase 1 > => Bragg R-factor: 2.74 Vol: 941.374( 0.009) Fract(%): > 82.46( 0.85) > => Rf-factor= 1.81 ATZ: 688.475 Brindley: > 1.0000 > Phase 2 > => Bragg R-factor: 7.65 Vol: 137.093( 0.079) Fract(%): > 17.54( 0.97) > => Rf-factor= 5.35 ATZ: 688.475 Brindley: > 1.0000 > > > When I ran an example pcr for quantitative phase analysis in Examples > (si3n4r.pcr), I got ATZ and weight fractions below > Si3N4 alpha > => The given value of ATZ is 560.00 the program has calculated: > 561.14 > Si3N4 beta > => The given value of ATZ is 280.00 the program has calculated: > 280.57 > > => Phase: 1 Si3 N4 alpha > => Bragg R-factor: 0.969 Vol: 292.623( 0.016) Fract(%): 92.88( > 0.44) > => Rf-factor= 0.600 ATZ: 560.000 Brindley: 1.0000 > > => Phase: 2 Si3 N4 beta > => Bragg R-factor: 2.26 Vol: 145.711( 0.027) Fract(%): 7.12( > 0.09) > => Rf-factor= 1.09 ATZ: 280.000 Brindley: 1.0000 > > and the these fractions are consistent with those derived from the > equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i. > > I would like to know which weight fractions I should trust for my case… > > Best regards, > > Kotaro > > //================//================// > Kotaro SAITO > High Energy Accelerator Research Organization > Institute of Materials Structure Science > 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan > //================//================// > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list <alan.he...@neutronoptics.com > > > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > >
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
