asr.c2db.berry

Summary

This is the documentation for asr.c2db.berry-recipe. This recipe is comprised of 2 instructions, namely:

Run this recipe through the CLI interface

$ asr run asr.c2db.berry

or as a python module

$ python -m asr.c2db.berry

Detailed description

Topological analysis of electronic structure.

Steps

asr.c2db.berry:calculate

asr.c2db.berry.calculate(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'}, kpar=120, kperp=7)[source]

Calculate ground state on specified k-point grid.

Parameters

  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • kpar (int) –

  • kperp (int) –

Return type

asr.c2db.berry.CalculateResult

class asr.c2db.berry.CalculateResult(s0_pi_km, phi0_pi_km, phi2_km, phi1_km, s0_km, phi0_km, s1_km, s2_km)[source]
Parameters

  • s0_pi_km (numpy.ndarray) –

  • phi0_pi_km (numpy.ndarray) –

  • phi2_km (numpy.ndarray) –

  • phi1_km (numpy.ndarray) –

  • s0_km (numpy.ndarray) –

  • phi0_km (numpy.ndarray) –

  • s1_km (numpy.ndarray) –

  • s2_km (numpy.ndarray) –

property phi0_km: numpy.ndarray

Berry phase spectrum at k_2=0, localized along the k_0 direction

property phi0_pi_km: numpy.ndarray

Berry phase spectrum at k_2=pi, localized along the k_0 direction

property phi1_km: numpy.ndarray

Berry phase spectrum at k_0=0, localized along the k_1 direction

property phi2_km: numpy.ndarray

Berry phase spectrum at k_1=0, localized along the k_2 direction

property s0_km: numpy.ndarray

Expectation value of spin in the easy-axis direction for the Berry phases at k_2=0

property s0_pi_km: numpy.ndarray

Expectation value of spin in the easy-axis direction for the Berry phases at k_2=pi

property s1_km: numpy.ndarray

Expectation value of spin in the easy-axis direction for the Berry phases at k_0=0

property s2_km: numpy.ndarray

Expectation value of spin in the easy-axis direction for the Berry phases at k_1=0

asr.c2db.berry

asr.c2db.berry.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'}, kpar=120, kperp=7, topology='Not checked!')[source]
Parameters

  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • kpar (int) –

  • kperp (int) –

  • topology (str) –

Return type

asr.c2db.berry.Result

class asr.c2db.berry.Result(Topology)[source]
Parameters

Topology (str) –

property Topology: str

Band topology.