Any/all keywords set in the parameters file may be omitted, in which case the default values are used. These are listed below for reference.

Parameter | Default Value | See Section |

`checkpoint` |
<seedname>.check | 2.5 |

`calculate_stress` |
ensemble depended | 2.2 |

`backup_interval` |
0 | 2.5 |

`num_backup_iter` |
5 | 2.5 |

`fixed_npw` |
true | 2.6 |

`finite_basis_corr` |
depends on calculation | 2.6 |

`md_num_iter` |
100 | 2.1 |

`md_delta_t` |
1.0 fs | 2.1 |

`md_ensemble` |
NVE | 2.2 |

`md_temperature` |
300 K | 2.2.1 |

`md_thermostat` |
nose-hoover | 2.2.2 |

`md_barostat` |
andersen-hoover | 2.2.3 |

`md_ion_t` |
10 x `md_delta_t` for Nose-Hoover, 100 x `md_delta_t` for Langevin |
2.2.2 |

`md_cell_t` |
10 x `md_delta_t` |
2.2.3 |

`md_nhc_length` |
5 | 2.2.4 |

`md_extrap` |
FIRST | 2.7 |

`md_extrap_fit` |
true | 2.7 |

`md_elec_energy_tol` |
as `elec_energy_tol` |
2.7 |

`md_elec_convergence_win` |
as `elec_convergence_win` |
2.7 |

The cell file must contain at the absolute minimum a set of cell vectors and ionic positions. By default the centre of mass is constrained if no user or symmetry constraints are specified. Default external pressure is zero.