Exact(3)
Uniform mesh refinement convergence results confirm the order of truncation error for each method.
Refinement convergence was determined from changes in phase residuals, angular assignment changes based on the program angplot_dp, and by comparing model projections to reference-free class averages with a global search using FREALIGN.
The CIF contains information regarding the space group, the data indicators such as merging indices, the refinement indicators such as the R factors, goodness of fit, residual electron density, refinement convergence indicators and tabulated structure information, including tables of atomic parameters, bonds and angles.
Similar(57)
For multiple analysis, MAFFT [ 36] was used under the FFT-NS-i option, i.e. with fast construction of an initial alignment followed by iterative refinement until convergence.
The structures were solved with direct methods (SHELXS97) and refinement to convergence was carried out with the full-matrix least-squares method based on F (SHELXL97) with anisotropic structure parameters for all non-hydrogen atoms.
The exact coordination modes were assumed from previous literature reports and evidenced by successful refinement of the convergence between the experimental and theoretical titration curves, as well as by Vis spectroscopy.
However, our parallel stochastic refinement process reaches convergence already within only 200-300 iterefinementinement steps.
The final mesh was achieved after a mesh refinement performed considering convergence towards a minimum of the potential energy, with a tolerance of 1% between consecutive meshes.
To study the effect of refinement levels on the convergence of V-cycle method, in Table 7, we present the average convergence factor ρ and number of iterations n it against the number of refinement levels for a fixed h = 1 / 256, and with C 0 and C p - 1 smoothness.
Robust convergence upon refinement of the finite element/Fourier representation is highlighted.
Numerical sensitivity studies were done to minimize all possible uncertainties: domain size, iterative convergence, grid refinement, and turbulence model sensitivity was studied.
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