ML IAFILT2: Difference between revisions

Revision as of 10:37, 27 May 2019

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 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. This option is the default.

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