LAQA
One of the selection-type algorithms.
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). |