Internal structure of code.POW

This file contains the information of the observed powder diffraction pattern as processed by XLENS. This file can be created by running a profile matching (Le Bail) refinement with FULLPROF (option: More=1 and Jvi=12). The information for each reflection (one line per reflection) is:


IH IK IL FOBS MULT NVEI NGRUP THETA2 DC WT

(3I4, F16.4, 2I3, I5, F8.3, F11.5, F9.5)


The variables IH, IK, IL, MULT, THETA2, DC and WT are, respectively, the Miller indices, the multiplicity, the calculated 2-theta, d-spacing values and Bragg peak width (FWHM). For convenience, the reflections are ordered with increasing 2-theta values.


NGRUP  is 1 if a reflection is well resolved from the previous one and 0 if it is overlapped, e.g. the sequence

1 1 1 0 0 1 1 indicates 2 resolved reflections, 1 group with three reflections (in bold) and 2 groups more with one reflection each one. This nomenclature allows the easy status modification of one reflection.


NVEI is the number of reflections in each group. If there is no overlap the group will consist of only one reflection, so that NVEI=1.


FOBS is the square root of the total intensity of the group. Consequently, all reflections of the same group have the same FOBS value.


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