Alejandro Varas edited geometry optimization.tex  over 9 years ago

Commit id: 3fbfde0cbc48c9971e66853257519ce07026504b

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\dot{\vec{v}}{(t)} = \dfrac{\vec{F}{(t)}}{m} - \dfrac{\alpha}{\Delta t}|\vec{v}(t)|\left[\hat{v}(t)-\hat{F}(t)\right]\ ,  \end{equation}  %  where the second term is an introduced acceleration in a direcction "steeper" than the usual direction of motion. Oviously, if $\alpha = 0$ then $\vec{V}(t) = \vec{v}(t)$, meaning the velocity modification vanish, and the acceleration $\dot{\vec{v}}{(t)} = \vec{F}{(t)}/m$, as usual. Finally, it is worth to note that with the inclusion of the FIRE minimizer on the Octopus code, geometry optimizations can be performed with no restriction on the force tolerance as stopping criterion, depending only on the spacing of the chosen grid to get accurate results.