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_kspacing (bool | float) –

  • 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) –

get_incar_updates(structure, prev_incar=None, bandgap=None, vasprun=None, outcar=None)[source]

Get updates to the INCAR for a molecular dynamics job.

Parameters:
  • structure (Structure) – A structure.

  • prev_incar (dict) – An incar from a previous calculation.

  • bandgap (float) – The band gap.

  • vasprun (Vasprun) – A vasprun from a previous calculation.

  • outcar (Outcar) – An outcar from a previous calculation.

Returns:

A dictionary of updates to apply.

Return type:

dict