Optimize

optimize selects the method for propagating the atomic positions. Currently, the accepted options are:

1. "vv" for Velocity Verlet molecular dynamics (this is the default if you don't choose anything)
2. "gd" for gradient descent energy minimization

Summary

Summary for optimize keyword

Required/optional	Type	Accepted values	Default	See also
Optional	String	"vv" or "gd"	"gd"	max_opt_step

Example

optimize = "gd" ! Do gradient descent minimization in this case
optimize_groupID = all ! Must mention if there is a particular group of atoms, otherwise 'all' is default and need not be mentioned.
e_tol = 1.e-6 ! Energy threshold for convergence
md_nsteps = 1000 ! Maximum number of iterations (it will break earlier if convergence to e_tol is reached)
max_opt_step = 0.1 ! Angstrom