Difference between revisions of "Optimize"
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[[optimize]] = "gd" ! Do gradient descent minimization in this case | [[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 | [[e_tol]] = 1.e-6 ! Energy threshold for convergence | ||
| − | [[md_nsteps]] = 1000 ! Maximum number of iterations (it will break | + | [[md_nsteps]] = 1000 ! Maximum number of iterations (it will break earlier if convergence to e_tol is reached) |
[[max_opt_step]] = 0.1 ! Angstrom | [[max_opt_step]] = 0.1 ! Angstrom | ||
Latest revision as of 13:17, 6 November 2023
optimize selects the method for propagating the atomic positions. Currently, the accepted options are:
"vv"for Velocity Verlet molecular dynamics (this is the default if you don't choose anything)"gd"for gradient descent energy minimization
Summary
| 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
