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Which is the best coordinate system to perform the box cell minimization? #5

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mrshirts opened this issue Feb 3, 2022 · 0 comments

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@mrshirts
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mrshirts commented Feb 3, 2022

Right now, the minimization is done in the 6 box vectors of the crystal box. Would it be better (i.e. more numerically stable) to have the minimization variables be A,B,C, $\alpha$, $\beta$, $\gamma$? (one mapping is http://gisaxs.com/index.php/Unit_cell)? It is not immediately which is more stable.

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