AnharmonicityMaker¶

class atomate2.aims.flows.anharmonicity.AnharmonicityMaker(name='anharmonicity', phonon_maker=None)[source]¶

Bases: BaseAnharmonicityMaker

Maker to calculate the anharmonicity score of a material.

Calculate sigma^A as defined in doi.org/10.1103/PhysRevMaterials.4.083809, by first calculating the phonons for a material and then generating the one-shot sample and calculating the DFT and harmonic forces.

Parameters:

name (str) – Name of the flows produced by this maker.
phonon_maker (BasePhononMaker) – The maker to generate the phonon model

property prev_calc_dir_argname: str¶

Name of argument informing static maker of previous calculation directory.

As this differs between different DFT codes (e.g., VASP, CP2K), it has been left as a property to be implemented by the inheriting class.

Note: this is only applicable if a relax_maker is specified; i.e., two calculations are performed for each ordering (relax -> static)