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CAC/docs/Commands/minimize.md

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minimize

minimize ftol etol max_iter

Inputs

ftol - force tolerance

etol - energy tolerance

max_iter - maximum number of iterations to calculate before exiting.

Examples

minimize 10d-10 10d-10 10000

Description

The minimize command is used to perform energy minimization on the CAC model. The minimization method is chosen by the min_style command. Minimization is considered to be complete under the following conditions:

  1. \frac{(E_i - E_{i-1})}{E_i} < etol, where i is the current iteration.
  2. No atom has a force component greater than ftol
  3. The number of iterations is greater than max_iter