Workflow Results

relaxation.vasp.quality00

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']

Volume change is in range

Multiple values may be separated by commas.

Run id

By Extra Info:

Search Results:

This table includes 1 out of 1 results that match your search criteria. These results were filtered from the 1 total possible results.

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

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Workflow Results

relaxation.vasp.quality00

Description:

Required Parameters:

All Parameters:

Extras:

Filter Results:

By Relaxation Info:

By Calculation Info:

By Composition Info:

By Structure Info:

By Symmetry Info:

By Electronic Info:

By Extra Info:

Search Results: