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For some test structures the phase error (the difference) between the direct methods phases and the true phases) corresponding to the EXPO traditional Le Bail extraction run (ERR1) and to the use of the random procedure (ERR2) are given Code ERR1 ([degrees]) ERR2 ([degrees]) ANDI 29.87 20.68 DADA 48.33 23.32 GAPO 37.18 29.90 LEV 73.55 32.53 UTMI 66.80 23.02 YURI 28.24 22.50 Table 8.
Direct methods optimised for solving crystal structure by powder diffraction data: limits, strategies, and prospects
if err1 [much greater than] err2 then {small step size: quick convergence)
else if err1 [is greater than] err2 then {slow convergence}
The value of r is m - 1 or m depending on whether the error estimate err comes from err1 or err2, respectively (see Algorithm 2).
Expokit: a software package for computing matrix exponentials
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