asr.fermisurface

Summary

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

Run this recipe through the CLI interface

$ asr run asr.fermisurface

or as a python module

$ python -m asr.fermisurface

Detailed description

Fermi surfaces.

Steps

asr.fermisurface

asr.fermisurface.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'})[source]
Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

Return type

asr.fermisurface.Result

class asr.fermisurface.Result(contours)[source]
Parameters

contours (list) –

property contours: list

List of Fermi surface contours.

Return type

list