LML fit in bcc Fe

This section provides an example input an input file for performing linear ML (LML) fit with AFS descriptors for bcc Fe. The relevant files are provided in examples/lml_fe_afs.

We note that in this example, the fit is performed using a default home-made subroutine solving the least square problem. In order to set a different subroutine, see the available settings for mld_fit_type in Section 3.1.

&input_ml
debug=.false.
!ML model
ml_type=0                  !set 0 for the fit using basis functions
mld_order=1               !set 1 for linear regression
desc_forces=.true.         !set true to fit the forces

!Define your system
weighted=.false.           !set true for multicomponent systems
chemical_elements=" Fe "   !provide the system composition

!Descriptor settings
r_cut=4.7d0                !set the cutoff distance Rc
descriptor_type=4          !4 for AFS
afs_type=1                 !1 for standard AFS, 2 for modified AFS
n_rbf=10                   !Number of radial channels
n_cheb=8                   !Number of Chebyshev polynomials

&end