ML SION1

ML_SION1 = [real]
Default: ML_SION1 = 0.333333 

Description: This tag specifies the width $\sigma _{\text{atom}}$ of the Gaussian functions used for broadening the atomic distributions for the radial descriptor $\rho _{i}^{(2)}(r)$ within the machine learning force field method (see this section).

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The unit of ML_SION1 is in $\mathrm {\AA}$. Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see ML_SION2) gives optimal results. The default value for ML_SION1 is chosen such that ML_SION2 becomes 0.5.

Related Tags and Sections

ML_LMLFF, ML_SION2, ML_RCUT1, ML_RCUT2, ML_MRB1, ML_MRB2

Examples that use this tag

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