- class atomate2.vasp.flows.elph.HSEElectronPhononMaker(name='hse 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>)#
Maker to create electron phonon displaced structures and HSE gap renormalisation.
This workflow contains:
An initial PBEsol tight structure relaxation (optional if relax_maker set to None).
A PBEsol static calculation to determine if the material is magnetic.
A PBEsol 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
A HSE06 uniform band structure calculation on each of the displaced structures (comprising a static calculation and uniform non-self-consistent field calculation).
A HSE06 uniform band structure calculation on the bulk undisplaced supercell structure, this is used as the ground state for calculating the band gap renormalisation.
The only difference between this workflow and
ElectronPhononMakeris that the uniform electronic structures are obtained using HSE06 rather than PBEsol. All other calculations (relaxations, phonon frequencies etc, are still obtained using PBEsol).
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.
Currently no check is performed to ensure all phonon frequencies are real.
name (str) – Name of the flows produced by this maker.
min_supercell_length (float) – Minimum supercell length in A. See
CubicSupercellTransformationfor 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.