Estimate the ZPR at band edges with the generalized Frohlich modelΒΆ

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), 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 make_scf_input(usepaw=0):
    """Returns the GS input file"""
    # Here we use parameters similar to https://docs.abinit.org/tests/v8/Input/t57.in
    pseudos = abidata.pseudos("Ca.psp8", "O.psp8")

    structure = dict(
        acell=3 * [9.136],
        xred=[
           0.0000000000, 0.0000000000, 0.0000000000,
           0.5000000000, 0.5000000000, 0.5000000000],
        rprim=[
           0  , 0.5, 0.5,
           0.5, 0  , 0.5,
           0.5, 0.5, 0],
        typat=[1, 2],
        natom=2,
        ntypat=2,
        znucl=[20, 8],
    )

    scf_input = abilab.AbinitInput(structure=structure, pseudos=pseudos)

    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],
    )

    return scf_input


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_")

    # Build the SCF input.
    scf_input = make_scf_input()

    # Build the flow.
    from abipy.flowtk.effmass_works import FrohlichZPRFlow
    flow = FrohlichZPRFlow.from_scf_input(options.workdir, scf_input, ndivsm=4, tolwfr=1e-16,
                                          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_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 -s

Total running time of the script: ( 0 minutes 0.845 seconds)

Gallery generated by Sphinx-Gallery