LAQA

Score $ L $

$$ L = -E + w_F \frac{F^2}{2\Delta F} + w_S S. $$
Symbol Note
$$ E $$ Energy (eV/atom)
$$ w_F $$ Weight of the force term. Default: $ w_F = 0.1$
$$ F $$ Averaged norm of the atomic force (eV/Å)
$$ \Delta F $$ Absolute difference of $ F $ from the previous step. $ \Delta F = 1$ for the first step. $ \Delta F = 10^{-6}$ if $ \Delta F \le 10^{-6} $.
$$ w_S $$ Weight of the stress term. Default: $ w_S = 10.0$
$$ S $$ Average of the absolute values of the components of the stress tensor (eV/Å^3).

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