Format of sannp.behler

Executing sannp --behler-temp outputs the template of sannp.behler.

A Line that initial character is # or ! is dealt with as a comment.

Rcut, G2, G3, and G4 indicate the beginning of each section, and the next and subsequent lines are the contents of the section.

Only one of G3 or G4 are selectable. If neither of G3 nor G4 is specified, only G2 function is used as the symmetry function.

Rcut

Specify the cutoff radius R_c (Å) of radial and angular components. If the angular component is omitted, the value of the radial component is used.

G2

Specify the parameter of G2 function.

Specify η and R_s of G2 function in each line. Add lines by the number of used G2 functions.

A blank or comment line ends the section.

G3

Specify the parameter of G3 function.

Specify η, ζ, and R_s of G3 function in each line. R_s is 0 if it is omitted. Add lines by the number of used G3 functions.

A blank or comment line ends the section.

G4

Specify the parameter of G4 function.

Specify η, ζ, and R_s of G4 function in each line. R_s is 0 if it is omitted. Add lines by the number of used G4 functions.

A blank or comment line ends the section.