Workflow Results

relaxation.vasp.staged

Description:

Runs a series of increasing-quality relaxations and then finishes with a single static energy calculation.

This is therefore a "Nested Workflow" made of the following smaller workflows:

- relaxation.vasp.quality00
- relaxation.vasp.quality01
- relaxation.vasp.quality02
- relaxation.vasp.quality03
- relaxation.vasp.quality04
- static-energy.vasp.quality04

This workflow is most useful for randomly-created structures or extremely large supercells. More precise relaxations+energy calcs should be done afterwards because ettings are still below MIT and Materials Project quality.

Required Parameters:

structure

All Parameters:

command
compress_output
copy_previous_directory
directory
run_id
source
structure

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.staged

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: