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 [math]\displaystyle{ \eta }[/math] (see :

ML_FF_IAFILT2_MB=1: The angular filtering function is described as [math]\displaystyle{ \eta_{l}=\frac{1}{(2l+1)^{1/4}}. *{{TAG|ML_FF_IAFILT2_MB}}=2: The angular filtering function is described as \lt math\gt \eta_{l,a_{\mathrm{FILT}}}=\frac{1}{1+a_{\mathrm{FILT}} [l (l+1)]^{2}} }[/math]. Using this function the parameter [math]\displaystyle{ a_{\mathrm{FILT}} }[/math] has to bes defined too. It is set in the INCAR file by setting ML_FF_AFILT2. This option is the default.

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