.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "flow_gallery/run_frohlich_zpr.py" .. LINE NUMBERS ARE GIVEN BELOW. .. only:: html .. note:: :class: sphx-glr-download-link-note :ref:`Go to the end ` to download the full example code. .. rst-class:: sphx-glr-example-title .. _sphx_glr_flow_gallery_run_frohlich_zpr.py: e-ph ZPR at the band edges with the generalized Frohlich model ============================================================== Flow to estimate the zero-point renormalization at the band edges using the generalized Frohlich model. T 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. .. GENERATED FROM PYTHON SOURCE LINES 12-97 .. code-block:: Python 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()) .. image-sg:: /flow_gallery/images/sphx_glr_run_frohlich_zpr_001.png :alt: run frohlich zpr :srcset: /flow_gallery/images/sphx_glr_run_frohlich_zpr_001.png :class: sphx-glr-single-img .. GENERATED FROM PYTHON SOURCE LINES 98-102 Run the script with: run_frohlich_zpr -s .. rst-class:: sphx-glr-timing **Total running time of the script:** (0 minutes 1.035 seconds) .. _sphx_glr_download_flow_gallery_run_frohlich_zpr.py: .. only:: html .. container:: sphx-glr-footer sphx-glr-footer-example .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: run_frohlich_zpr.ipynb ` .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: run_frohlich_zpr.py ` .. container:: sphx-glr-download sphx-glr-download-zip :download:`Download zipped: run_frohlich_zpr.zip ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_