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relaxation.vasp.matproj

Submit New Run API JSON Python-client

Description:

This task is a reimplementation of pymatgen's MPRelaxSet.

Runs a VASP geometry optimization using Materials Project settings.

Materials Project settings are often considered the minimum-required quality for publication and is sufficient for most applications. If you are looking at one structure in detail (for electronic, vibrational, and other properties), you should still test for convergence using higher-quality settings.

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