ElectronPhononMaker#

class atomate2.vasp.flows.elph.ElectronPhononMaker(name='electron phonon', temperatures=(0, 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000), min_supercell_length=15, relax_maker=<factory>, static_maker=<factory>, elph_displacement_maker=<factory>, uniform_maker=<factory>)[source]#

Bases: Maker

Maker to create electron phonon displaced structures and band gap renormalisation.

This workflow contains:

  1. An initial tight structure relaxation (optional if relax_maker set to None).

  2. A static calculation to determine if the material is magnetic.

  3. A finite-difference calculation to generate the electron-phonon displaced structures. This is performed after a supercell transformation is applied. The goal is to find a cubicish supercell with lengths > 15 Å. The size of the supercell can be modified using the min_supercell_length option.

  4. A uniform band structure calculation on each of the displaced structures (comprising a static calculation and uniform non-self-consistent field calculation).

  5. A uniform band structure calculation on the bulk undisplaced supercell structure, this is used as the ground state for calculating the band gap renormalisation.

Warning

It is not recommended to disable the tight relaxation unless you know what you are doing. Accurate forces are required to obtained non-imaginary phonon frequencies.

Warning

Currently no check is performed to ensure all phonon frequencies are real.

Parameters:

  • name (str) – Name of the flows produced by this maker.

  • temperatures (tuple of float) – Temperatures at which electron-phonon interactions are calculated.

  • min_supercell_length (float) – Minimum supercell length in A. See CubicSupercellTransformation for more details.

  • relax_maker (BaseVaspMaker) – Maker to use for the initial structure relaxation.

  • static_maker (BaseVaspMaker) – Maker to use for the static calculation on the relaxed structure.

  • elph_displacement_maker (SupercellElectronPhononDisplacedStructureMaker) – Maker to use to generate the supercell and calculate electron phonon displaced structures.

  • uniform_maker (BaseVaspMaker) – Maker to use to run the density of states on the displaced structures and bulk supercell structure.

make(structure, prev_dir=None)[source]#

Create a electron-phonon coupling workflow.

Parameters:

  • structure (.Structure) – A pymatgen structure object.

  • prev_dir (str or Path or None) – A previous VASP calculation directory to copy output files from.

Returns:

An electron phonon coupling workflow.

Return type:

Flow