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ML LMAX2

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ML_LMAX2 = [integer]
Default: ML_LMAX2 = 4 

Description: This tag specifies the maximum angular momentum quantum number of spherical harmonics used to expand atomic distributions within the machine learning force field method.


By default an angular filtering (see ML_LAFILT2 and ML_IAFILT2) with a filtering parameter of ML_AFILT2=0.002 is used where a value of ML_LMAX2=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of ML_LMAX2=6 (this is then defaulted).


Related Tags and Sections

ML_LMLFF, ML_MRB1, ML_MRB2, ML_LAFILT2, ML_IAFILT2, ML_AFILT2

Examples that use this tag