ML LMAX2

ML_LMAX2 = [integer] 

Default: ML_LMAX2	= 4	for ML_LAFILT2 = .TRUE.
	= 6	else

Description: This tag specifies the maximum angular momentum quantum number $L_{\max }$ of spherical harmonics used to expand atomic distributions within the machine learning force field method (see this section).

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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 the default value).

Related Tags and Sections

ML_LMLFF, ML_MRB1, ML_MRB2, ML_LAFILT2, ML_IAFILT2, ML_AFILT2

Examples that use this tag

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