Difference between revisions of "Optimize"
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Miguel Caro (talk | contribs) (Created page with "<code>optimize</code> selects the method for propagating the atomic positions. Currently, the accepted options are: # <code>"vv"</code> for Velocity Verlet molecular dy...") |
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<code>[[optimize]]</code> selects the method for propagating the atomic positions. Currently, the accepted options are: | <code>[[optimize]]</code> selects the method for propagating the atomic positions. Currently, the accepted options are: | ||
| − | # <code>"vv"</code> for Velocity Verlet [[molecular dynamics]] (this is the default if you don't choose anything) | + | # <code>"vv"</code> for [[Velocity Verlet]] [[molecular dynamics]] (this is the default if you don't choose anything) |
# <code>"gd"</code> for [[gradient descent]] [[energy minimization]] | # <code>"gd"</code> for [[gradient descent]] [[energy minimization]] | ||
| Line 16: | Line 16: | ||
| Optional | | Optional | ||
| String | | String | ||
| − | | <code>"vv"</code> or <code>[[gradient descent|gd]]</code> | + | | <code>"[[velocity verlet|vv]]"</code> or <code>"[[gradient descent|gd]]"</code> |
| <code>"gd"</code> | | <code>"gd"</code> | ||
| <code>[[max_opt_step]]</code> | | <code>[[max_opt_step]]</code> | ||
| Line 23: | Line 23: | ||
=== Example === | === Example === | ||
| − | [[optimize]] = "gd" | + | [[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 | [[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
