ML IAFILT2

ML_FF_IAFILT2_MB = [integer]
Default: ML_FF_IAFILT2_MB = 2 

Description: This tag specifies the type of angular filtering used in the machine learning force field method.

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This tag is only used if ML_FF_LAFILT2_MB=.TRUE. is set.

Following cases are possible for the angular filtering function $\eta$On-the-fly machine learning force field generation using Bayesian linear regression#Basis set expansion:

• ML_FF_IAFILT2_MB=1: The angular filtering function is described as $\eta_{l}=\frac{1}{(2l+1)^{1/4}}$.
• ML_FF_IAFILT2_MB=2: The angular filtering function is described as $\eta_{l,a_{\mathrm{FILT}}}=\frac{1}{1+a_{\mathrm{FILT}} [l (l+1)]^{2}}$. Using this function the parameter $a_{\mathrm{FILT}}$ has to bes defined too. It is set in the INCAR file by setting ML_FF_AFILT2_MB. This option is the default.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_LAFILT2_MB, ML_FF_AFILT2_MB

Examples that use this tag

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