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Alejandro Varas edited geometry optimization.tex
over 9 years ago
Commit id: 5f3d4fe3a4e3e25d6ebd2b8b8212245727048a01
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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.
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.