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_kspacing=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>, inherit_incar=None, 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 (float) – 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)
inherit_incar (bool)