MDSetGenerator#
- class atomate2.vasp.sets.core.MDSetGenerator(user_incar_settings=<factory>, user_kpoints_settings=<factory>, user_potcar_settings=<factory>, user_potcar_functional=None, auto_ismear=True, auto_ispin=True, auto_lreal=False, auto_metal_kpoints=True, constrain_total_magmom=False, validate_magmom=True, use_structure_charge=False, sort_structure=True, force_gamma=True, symprec=0.1, vdw=None, config_dict=<factory>, ensemble='nvt', start_temp=300, end_temp=300, nsteps=1000, time_step=2)[source]#
Bases:
VaspInputGenerator
Class to generate VASP molecular dynamics input sets.
- Parameters:
ensemble (str) – Molecular dynamics ensemble to run. Options include nvt, nve, and npt.
start_temp (float) – Starting temperature. The VASP TEBEG parameter.
end_temp (float) – Final temperature. The VASP TEEND parameter.
nsteps (int) – Number of time steps for simulations. The VASP NSW parameter.
time_step (int) – The time step (in femtosecond) for the simulation. The VASP POTIM parameter.
**kwargs – Other keyword arguments that will be passed to
VaspInputGenerator
.user_incar_settings (dict) –
user_kpoints_settings (dict | Kpoints) –
user_potcar_settings (dict) –
user_potcar_functional (str) –
auto_ismear (bool) –
auto_ispin (bool) –
auto_lreal (bool) –
auto_metal_kpoints (bool) –
constrain_total_magmom (bool) –
validate_magmom (bool) –
use_structure_charge (bool) –
sort_structure (bool) –
force_gamma (bool) –
symprec (float) –
vdw (str) –
config_dict (dict) –