Description Usage Arguments Value Author(s) References

This is an implementation of the FIRE algorithm for structural relaxation put forward by Bitzek et al. (2006)

1 2 3 |

`r` |
Initial locations of particles |

`force` |
Force function |

`restraint` |
Restraint function |

`m` |
Masses of points |

`dt` |
Initial time step |

`maxmove` |
Maximum distance to move in any time step |

`dtmax` |
Maximum time step |

`Nmin` |
Number of steps after which to start increasing |

`finc` |
Fractional increase in |

`fdec` |
Fractional decrease in |

`astart` |
Starting value of |

`fa` |
Fraction of |

`a` |
Initial value of |

`nstep` |
Maximum number of steps |

`tol` |
Tolerance - if RMS force is below this value, stop and report convergence |

`verbose` |
If |

List containing `x`

, the positions of the points,
`conv`

, which is 0 if convergence as occurred and 1 otherwise,
and `frms`

, the root mean square of the forces on the
particles.

David Sterratt

Bitzek, E., Koskinen, P., G\"ahler, F., Moseler, M., and Gumbsch, P. (2006). Structural relaxation made simple. Phys. Rev. Lett., 97:170201.

retistruct documentation built on Aug. 10, 2017, 1:03 a.m.

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