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  3. quality04

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static-energy.vasp.quality04

Submit New Run API JSON Python-client

Description:

Runs a rough VASP static energy calculation.

Quality 04 relates to our ranking of relaxation qualities, where this calculation uses the same settings as the Quality04Relaxation.

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.

Most commonly, this is used in evolutionary searches (for structure prediction). We recommend instead using the relaxation/staged workflow, which uses this calculation as the sixth and final step -- after a series of rough relaxations are done.

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', 'Forces', 'Calculation']

Extra filters: ['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.
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 static energy calculations 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.

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