Runs a rough VASP geometry optimization.
Quality 04 indicates that on a scale from 00 to 04, these are ranked 04 in
quality (with 04 being the highest quality).
Note, even though this is currently our highest quality preset, these settings are still only suitable for high-throughput calculations or massive supercells. Settings are still below MIT and Materials Project quality.
Typically, you'd only want to run this relaxation on structures that were randomly created (and thus likely very unreasonable). Therefore, instead of using this calculation, we recommend only using the relaxation/staged workflow, which uses this calculation as a fifth step (and final relaxation).
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 |
