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Figure 4
A successful run of the charge flipping algorithm for a typical organic structure using high-resolution data. Subplots show some global quantities (calculated in the g state) as a function of the iteration cycle. First row: the R factor and the correlation coefficient. Second row: the total charge and the peakiness (both normalized by their ideal values). Third row: the match of the histogram and the standard deviation of the electron-density map (e Å−3 units). The first five quantities are good figures of merit that clearly indicate the convergence, while [\sigma] with its nearly constant value is important for selecting the algorithm's threshold parameter.

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ISSN: 2053-2733
Volume 64| Part 1| January 2008| Pages 123-134
https://doi.org/10.1107/S0108767307046028
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