This task is a reimplementation of pymatgen's MVLCINEBEndPointSet.
Runs a VASP relaxation calculation using MIT Project settings, where some settings are adjusted to accomodate large supercells with defects. Most notably, the lattice remains fixed and symmetry is turned off for this relaxation.
These settings are closely related to relaxation/mit, but only meant to be used on start/end supercell structures of a NEB calculation.
You typically shouldn't use this workflow directly, but instead use the higher-level NEB workflows (e.g. diffusion/neb_all_paths or diffusion/neb_from_endpoints), which call this workflow for you.
Read through our our parameter documentation for more information.
Filter mix-ins: ['Structure', 'Thermodynamics', 'Calculation']
Extra filters: ['volume_change__range', 'band_gap', 'band_gap__range', 'is_gap_direct', 'energy_fermi__range', 'conduction_band_minimum__range', 'valence_band_maximum__range']
| Prefect Name | Prefect State | Simmate ID | Full Formula | Spacegroup |
|---|---|---|---|---|
| -- | -- | 1 | Ga2 P2 H8 N2 O10 | 11 |
