Estimate the ZPR of band edges with generalized Frohlich modeΒΆ

Flow to estimate the zero-point renormalization at the band edges using the generalized Frohlich model. The flow uses DFPT to compute the effective masses at the band edges (automatically detected by performing a NSCF run with a k-path), and uses an external DDB file providing BECS, eps_inf and phonon frequencies at Gamma.

import sys
import os
import abipy.data as abidata
import abipy.abilab as abilab
import abipy.flowtk as flowtk


def build_flow(options):

    # Set working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
    if not options.workdir:
        options.workdir = os.path.basename(sys.argv[0]).replace(".py", "").replace("run_", "flow_")

    # Get structure from DDB file.
    ddb_path = abidata.ref_file("refs/mgo_v8t57/mgo_zpr_t57o_DS3_DDB")
    with abilab.abiopen(ddb_path) as ddb:
        structure = ddb.structure

    # Build SCF input using structure from DDB file.
    pseudos = abidata.pseudos("Ca.psp8", "O.psp8")
    scf_input = abilab.AbinitInput(structure=structure, pseudos=pseudos)

    # Set other input variables. These quantities are system-depedent.
    # Here we use parameters similar to https://docs.abinit.org/tests/v8/Input/t57.in
    scf_input.set_vars(
        nband=12,
        nbdbuf=2,
        diemac=6,
        ecut=30,                # Underconverged ecut.
        #ecut=15,
        nstep=100,
        tolvrs=1e-16,
        kptrlatt=[-2,  2,  2,   # In cartesian coordinates, this grid is simple cubic
                   2, -2,  2,
                   2,  2, -2],
    )

    # Build the flow to detect band edges, compute effective masses and finally obtain an estimate for the ZPR
    # BECS/phonons/eps_inf are taken from ddb_node.
    from abipy.flowtk.effmass_works import FrohlichZPRFlow
    flow = FrohlichZPRFlow.from_scf_input(options.workdir, scf_input, ddb_node=ddb_path, ndivsm=2, tolwfr=1e-14,
                                          manager=options.manager)
    return flow


# This block generates the thumbnails in the Abipy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
    __name__ = None
    import tempfile
    options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
    build_flow(options).graphviz_imshow()


@flowtk.flow_main
def main(options):
    """
    This is our main function that will be invoked by the script.
    flow_main is a decorator implementing the command line interface.
    Command line args are stored in `options`.
    """
    return build_flow(options)


if __name__ == "__main__":
    sys.exit(main())
../_images/sphx_glr_run_frohlich_zpr_from_ddb_001.png

Out:

/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()

Run the script with:

run_frohlich_zpr_from_ddb.py -s

Total running time of the script: ( 0 minutes 0.670 seconds)

Gallery generated by Sphinx-Gallery