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.