ML LHEAT

ML_FF_LHEAT_MB = [logical]
Default: ML_FF_LHEAT_MB = .FALSE. 

Description: This flag specifies whether the heat flux is calculated or not in the machine learning force field method.

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The thermal conductivity at temperature $T$ in the Green-Kubo formalism is calculated from the correlation of the heat flux $\mathbf{q}$ as

$\kappa = \frac{1}{3Vk_{b}T^{2}} \int\limits_{0}^{\infty} \langle \mathbf{q}(t) \cdot \mathbf{q}(0) \rangle dt,$

where $V$ and $k_{b}$ denotes the volume of the system and the Boltzmann constant, respectively.

The heat flux is written to the file ML_HEAT.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_LEATOM_MB

Examples that use this tag

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