Phonopy with AbiPy flow

This example shows how to compute phonon frequencies with phonopy (supercells and finite-difference method).

This approach could be useful to obtain vibrational properties with XC functionals for which DFPT is not yet implemented.

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

from abipy.flowtk.abiphonopy import PhonopyWork


def build_flow(options):
    """
    Create a `Flow` for phonon calculations with phonopy:
    """
    # 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_")

    # Initialize structure and pseudos
    structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
    pseudos = abidata.pseudos("14si.pspnc")

    # Build input for GS calculation.
    gsinp = abilab.AbinitInput(structure, pseudos)
    gsinp.set_vars(ecut=4, nband=4, toldff=1.e-6)

    # This gives ngkpt = 4x4x4 with 4 shifts for the initial unit cell.
    # The k-point sampling will be rescaled when we build the supercell in PhonopyWork.
    gsinp.set_autokmesh(nksmall=4)
    #gsinp.set_vars(ngkpt=[4, 4, 4])

    flow = flowtk.Flow(workdir=options.workdir)

    # Use a 2x2x2 supercell to compute phonons with phonopy
    work = PhonopyWork.from_gs_input(gsinp, scdims=[2, 2, 2])
    flow.register_work(work)

    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())

self['nband'] 4 new['nband'] 32
new ngkpt: [2 2 2]

Run the script with:

run_phonopy_si.py -s

the output results are produced in flow_phonopy_si/w0/outdata/ Follow the instructions in the README file:

To plot bands, use:
        phonopy -p band.conf

To plot phonon dos, use:
        phonopy -p dos.conf

To plot bands and dos, use:
        phonopy -p band-dos.conf

See also:
        http://atztogo.github.io/phonopy/examples.html
        http://atztogo.github.io/phonopy/setting-tags.html#setting-tags

The command:

phonopy -p band-dos.conf

will produce: