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 [math]\displaystyle{ L_\max }[/math] of spherical harmonics used to expand atomic distributions within the machine learning force field method (see this section).
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