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Alejandro Varas edited geometry optimization.tex
over 9 years ago
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When performing geometry optimization on real-space grids, the spacing should be one of the most important aspects to consider in order to get accurate results. However, one of the weaknesses in previous versions of Octopus was the prediction of low-energy structures, performing geometry optimizations, regardless of the spacing of the mesh. In low-dimensional systems, this is a significant issue, due the precise determination of the geometric arrangement of the atoms, is
the first and probably
one of the
most crucial steps first step in their description and understanding~\cite{Goedecker2005}.
If not all, most methods to obtain stable structures are based on local minimizers, which are algorithms adapted to identify the first minimum-energy structure starting from an arbitrary point on the coordinates space.