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relaxation.vasp.quality00

Submit New Run API JSON Python-client

Description:

Runs a very rough VASP geometry optimization with fixed lattice volume. Quality 00 indicates these are absolute lowest quality settings used in our available presets.

Typically, you'd only want to run this relaxation on structures that were randomly created (and thus likely very unreasonable). More precise relaxations should be done afterwards. Therefore, instead of using this calculation, we recommend only using the relaxation/staged workflow, which uses this calculation as a first step.

Required Parameters:

  • structure

All Parameters:

  • angle_tolerance
  • command
  • compress_output
  • directory
  • is_restart
  • run_id
  • source
  • standardize_structure
  • structure
  • symmetry_precision

Read through our our parameter documentation for more information.

Extras:

Filter Results:

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']

Multiple values may be separated by commas.

Multiple values may be separated by commas.
Multiple values may be separated by commas.

Multiple values may be separated by commas.

Multiple values may be separated by commas.
Multiple values may be separated by commas.
Multiple values may be separated by commas.
Multiple values may be separated by commas.
Multiple values may be separated by commas.

WARNING: even though some relaxations provide this information, these values are very rough estimates.
Multiple values may be separated by commas.
Multiple values may be separated by commas.
Multiple values may be separated by commas.
Multiple values may be separated by commas.

By Extra Info:

Search Results:

Prefect Name Prefect State Simmate ID Full Formula Spacegroup
-- -- 1 Ga2 P2 H8 N2 O10 11