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


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