asr.c2db.pdos

Summary

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

Run this recipe through the CLI interface

$ asr run asr.c2db.pdos

or as a python module

$ python -m asr.c2db.pdos

Detailed description

Projected density of states.

Steps

asr.c2db.pdos:calculate

asr.c2db.pdos.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'}, kptdensity=20.0, emptybands=20)[source]
Parameters

  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • kptdensity (float) –

  • emptybands (int) –

Return type

asr.core.results.ASRResult

asr.c2db.pdos

asr.c2db.pdos.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'}, kptdensity=20.0, emptybands=20)[source]
Parameters

  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • kptdensity (float) –

  • emptybands (int) –

Return type

asr.c2db.pdos.Result

class asr.c2db.pdos.Result(pdos_soc, dos_at_ef_nosoc, dos_at_ef_soc, pdos_nosoc)[source]
Parameters

  • pdos_soc (asr.c2db.pdos.PdosResult) –

  • dos_at_ef_nosoc (float) –

  • dos_at_ef_soc (float) –

  • pdos_nosoc (asr.c2db.pdos.PdosResult) –

property dos_at_ef_nosoc: float

Density of states at the Fermi level w/o soc [states / (unit cell * eV)]

property dos_at_ef_soc: float

Density of states at the Fermi level [states / (unit cell * eV)])

property pdos_nosoc: asr.c2db.pdos.PdosResult

Projected density of states w/o soc.

property pdos_soc: asr.c2db.pdos.PdosResult

Projected density of states