ML IAFILT2: Difference between revisions
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*{{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}}=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{{cite|boyd:book:2000}} 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_MB}}. This option is the default. | *{{TAG|ML_FF_IAFILT2_MB}}=2: The angular filtering function{{cite|boyd:book:2000}} 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_MB}}. This option is the default. | ||
[[File:Angular filtering MLFF cropped.png|200px]] | |||
== References == | == References == | ||
Revision as of 10:51, 11 June 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 (see also here):
- ML_FF_IAFILT2_MB=1: The angular filtering function is described as .
- ML_FF_IAFILT2_MB=2: The angular filtering function[1] is described as . Using this function the parameter has to bes defined too. It is set in the INCAR file by setting ML_FF_AFILT2_MB. This option is the default.
References
Related Tags and Sections
ML_FF_LMLFF, ML_FF_LAFILT2_MB, ML_FF_AFILT2_MB