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.

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

Following cases are possible for the angular filtering function $\eta$ (see :

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^[1] 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.