asr.bader

Summary

This is the documentation for asr.bader-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.bader

or as a python module

$ python -m asr.bader

Detailed description

Bader charge analysis.

Steps

asr.bader

asr.bader.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'}, grid_spacing=0.05)[source]

Calculate bader charges.

To make Bader analysis we use another program. Download the executable for Bader analysis and put in path (this is for Linux, find the appropriate executable for you own OS)

$ mkdir baderext && cd baderext $ wget theory.cm.utexas.edu/henkelman/code/bader/download/ …bader_lnx_64.tar.gz $ tar -xf bader_lnx_64.tar.gz $ echo ‘export PATH=~/baderext:$PATH’ >> ~/.bashrc

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • grid_spacing (float) –

Return type

asr.bader.Result

class asr.bader.Result(bader_charges, sym_a)[source]
Parameters
  • bader_charges (numpy.ndarray) –

  • sym_a (List[str]) –

property bader_charges: numpy.ndarray

Array of charges [|e|].

Return type

numpy.ndarray

property sym_a: List[str]

Chemical symbols.

Return type

typing.List[str]