atomate2.vasp.jobs.eos

Module to define EOS jobs using the default atomate2 parameters.

Some jobs have prefixes to indicate their purpose: - MPLegacy: for consistency with the atomate 1 implementation, or [LDMWP] K. Latimer, S. Dwaraknath, K. Mathew, D. Winston, and K.A. Persson, npj Comput. Materials 4, 40 (2018), DOI: 10.1038/s41524-018-0091-x

Also see the original atomate workflows

  • atomate.vasp.workflows.base.wf_bulk_modulus:

https://github.com/hackingmaterials/atomate/blob/main/atomate/vasp/workflows/presets/core.py#L564 - atomate.vasp.workflows.base.bulk_modulus.get_wf_bulk_modulus: https://github.com/hackingmaterials/atomate/blob/main/atomate/vasp/workflows/base/bulk_modulus.py#L21

These WFs are interesting that the k-point density is extremely high despite the convergence tests in the SI of the Latimer et al. paper not showing strong sensitivity when

“number of k-points per reciprocal atom” >= 3,000

  • MPGGA: MP-compatible PBE-GGA jobs

  • MPMetaGGA: MP-compatible r2SCAN meta-GGA jobs

MPGGA and MPMetaGGA jobs use the highest k-point density in standard MP jobs, KSPACING = 0.22, which is comparable to KPPRA = k-points per reciprocal atom = 3000

This is justified by the SI of [LDMWP], which shows in Fig. S12 that all EOS parameters (E0, V0, B0, B1) do not deviate by more than 1.5%, and typically less than 0.1%, from a well-converged value when KPPRA = 3,000.

Functions

Classes

EosRelaxMaker

Maker to create VASP relaxation job using EOS parameters.

MPGGAEosRelaxMaker

Maker to create MP-compatible GGA relax job in VASP using EOS parameters.

MPGGAEosStaticMaker

Maker to create MP-compatible GGA static job in VASP using EOS parameters.

MPLegacyEosRelaxMaker

Maker to create MP atomate1-compatible GGA relax job in VASP.

MPLegacyEosStaticMaker

Maker to create MP atomate1-compatible GGA static job in VASP.

MPMetaGGAEosPreRelaxMaker

Maker to create MP-compatible r2SCAN relax job in VASP using EOS parameters.

MPMetaGGAEosRelaxMaker

Maker to create MP-compatible r2SCAN relax job in VASP using EOS parameters.

MPMetaGGAEosStaticMaker

Maker to create MP-compatible meta-GGA static job in VASP using EOS parameters.

TYPE_CHECKING

bool(x) -> bool