Factory functions producing ABINIT Works. Works are packed together in a flow. A flow can be ran using abirun (abipy) Entry points for client code (high-level interface)
g0w0_extended_work(structure, pseudos, kppa, nscf_nband, ecuteps, ecutsigx, scf_nband, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', response_models=['godby'], charge=0.0, inclvkb=2, scr_nband=None, sigma_nband=None, workdir=None, manager=None, gamma=True, nksmall=20, work_class=None, **extra_abivars)¶
Workobject that performs G0W0 calculations for the given the material.
- structure – Pymatgen structure.
- pseudos – List of Pseudo objects.
- Defines the sampling used for the SCF run. (scf) –
- nscf_nband – Number of bands included in the NSCF run.
- ecuteps – Cutoff energy [Ha] for the screening matrix.
- ecutsigx – Cutoff energy [Ha] for the exchange part of the self-energy.
- accuracy – Accuracy of the calculation.
- spin_mode – Spin polarization.
- smearing – Smearing technique.
- ppmodel – Plasmonpole technique.
- charge – Electronic charge added to the unit cell.
- scf_algorithm – Algorithm used for solving of the SCF cycle.
- inclvkb – Treatment of the dipole matrix elements (see abinit variable).
- scr_nband – Number of bands used to compute the screening (default is nscf_nband)
- sigma_nband – Number of bands used to compute the self-energy (default is nscf_nband)
- workdir – Working directory.
- manager –
- nksamll – if not None, a DFT bandstucture calculation will be added after the sc run
- extra_abivars – Dictionary with extra variables passed to ABINIT.