ML RCUT1

ML_RCUT1 = [real]
Default: ML_RCUT1 = 5.0 

Description: This flag sets the cutoff radius $R_\text{cut}$ for the radial descriptor $\rho^{(2)}_i(r)$ in the machine learning force field method as described in this section.

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The unit of the cut-off radius is $\AA$. The value of ML_RCUT1 is the default value for ML_RCUT2.

Related Tags and Sections

ML_LMLFF, ML_RCUT2, ML_W1, ML_SION1, ML_SION2

Examples that use this tag

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