asr.c2db.infraredpolarizability¶
Summary¶
This is the documentation for asr.c2db.infraredpolarizability
-recipe.
This recipe is comprised of a single instruction, namely:
Run this recipe through the CLI interface
$ asr run asr.c2db.infraredpolarizability
or as a python module
$ python -m asr.c2db.infraredpolarizability
Detailed description¶
Infrared polarizability.
Steps¶
asr.c2db.infraredpolarizability¶
- asr.c2db.infraredpolarizability.main(atoms, nfreq=300, eta=0.01, polarizabilitycalculator={'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'}, phononcalculator={'charge': 0, 'convergence': {'forces': 0.0001}, 'kpts': {'density': 6.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'symmetry': {'point_group': False}, 'txt': 'phonons.txt', 'xc': 'PBE'}, borncalculator={'charge': 0, 'convergence': {'density': 1e-07, 'eigenstates': 1e-11}, 'kpts': {'density': 12.0}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'symmetry': 'off', 'txt': 'formalpol.txt', 'xc': 'PBE'}, n=2, mingo=True, displacement=0.01, kptdensity=20.0, ecut=50.0, xc='RPA', bandfactor=5)[source]¶
- Parameters
- Return type