pymatgen.io.abinit.calculations module

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)[source]

Returns a Work object that performs G0W0 calculations for the given the material.

Parameters

  • 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 – TaskManager instance.

  • nksamll – if not None, a DFT bandstucture calculation will be added after the sc run

  • extra_abivars – Dictionary with extra variables passed to ABINIT.