Download Simmate

You can install Simmate to host your own server and access advanced features

learn more

Workflow Results

relaxation.vasp.mvl-neb-endpoint

Submit New Run API JSON Python-client

Description:

This task is a reimplementation of pymatgen's MVLCINEBEndPointSet.

Runs a VASP relaxation calculation using MIT Project settings, where some settings are adjusted to accomodate large supercells with defects. Most notably, the lattice remains fixed and symmetry is turned off for this relaxation.

These settings are closely related to relaxation/mit, but only meant to be used on start/end supercell structures of a NEB calculation.

You typically shouldn't use this workflow directly, but instead use the higher-level NEB workflows (e.g. diffusion/neb_all_paths or diffusion/neb_from_endpoints), which call this workflow for you.

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