Nonlinear single-pixel approximation never use this for a small number of reflections , full use of space-group symmetry, and adjustment of Lagrangian multipliers further accelerate MEM analysis.
PRIMA is applicable to MEM analysis from neutron diffraction data of compounds containing elements whose coherent-scattering lengths are negative, e. Nothing is so difficult as MPF. At first, whole-pattern fitting w. Of course, we should change the ID I 's of the structure parameters into zero and comment out linear constraints, if any. On repartition of observed diffraction intensities after the w. In such a way, w. The bias to the structural model reduces with increasing number of cycles.
Throughout the REMEDY cycles, the total number of electrons X-ray diffraction or the total coherent-scattering lengths neutron diffraction in the unit cell is fixed at that obtained from the chemical formula and Z. ALBA is a Fortran 90 program for the MEP analysis of observed integrated intensities 1 estimated by the Le Bail method from powder diffraction data and 2 determined from single-crystal diffraction data.
The name of the program originates from the most significant feature of the program; that is, MEP analysis is carried out A fter L e B ail A nalysis. No MEP analysis program has yet been distributed on the Web. Integrated intensities of overlapped reflections in powder diffraction data are, more or less, improved by the sophisticated MEP method, which is favorable for ab initio structure analysis from powder diffraction data.
The resulting 3D images in the unit cell serve for construction of an initial structural model by the heavy-atom method. Most Rietveld-analysis programs incorporate the feature of Le Bail analysis because of the ease with which it can be implemented in this type of software. ALBA allows us to improve integrated intensities obtained with them for overlapped reflections, adding value to them.
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