asr.emasses

Summary

This is the documentation for asr.emasses-recipe. This recipe is comprised of 3 instructions, namely:

Run this recipe through the CLI interface

$ asr run asr.emasses:validate

or as a python module

$ python -m asr.emasses:validate

Detailed description

Effective masses.

Steps

asr.emasses

asr.emasses.main(atoms, calculator={'charge': 0, 'convergence': {'bands': 'CBM+3.0'}, 'kpts': {'density': 12.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'txt': 'gs.txt', 'xc': 'PBE'}, settings={'erange1': 0.25, 'erange2': 0.001, 'nkpts1': 19, 'nkpts2': 9})[source]
Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • settings (dict) –

Return type

asr.core.results.ASRResult

asr.emasses:refine

asr.emasses.refine(atoms, calculator={'charge': 0, 'convergence': {'bands': 'CBM+3.0'}, 'kpts': {'density': 12.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'txt': 'gs.txt', 'xc': 'PBE'}, settings={'erange1': 0.25, 'erange2': 0.001, 'nkpts1': 19, 'nkpts2': 9})[source]

Take a bandstructure and calculate more kpts around the vbm and cbm.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • settings (dict) –

Return type

dict

asr.emasses:validate

asr.emasses.validate(atoms, calculator={'charge': 0, 'convergence': {'bands': 'CBM+3.0'}, 'kpts': {'density': 12.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'txt': 'gs.txt', 'xc': 'PBE'}, settings={'erange1': 0.25, 'erange2': 0.001, 'nkpts1': 19, 'nkpts2': 9})[source]

Calculate MARE of fits over 25 meV.

Perform a calculation for each to validate it over an energy range of 25 meV.

We evaluate the MAE only along the emass directions, i.e. the directions shown in the plots on the website.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • settings (dict) –

Return type

asr.emasses.ValidateResult

class asr.emasses.ValidateResult[source]